Fix compatibility with new pymatgen (#206)

* Update utils.py * work on pyproject reqs * rm strict extra --------- Co-authored-by: Patrick Huck <[email protected]>
materialsproject · Oct 22, 2024 · 18dcfb6 · 18dcfb6
1 parent 8094e20
commit 18dcfb6
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Showing 2 changed files with 4 additions and 12 deletions.
diff --git a/pymatgen/analysis/defects/utils.py b/pymatgen/analysis/defects/utils.py
@@ -18,7 +18,7 @@
 from monty.dev import deprecated
 from monty.json import MSONable
 from numpy.linalg import norm
-from pymatgen.analysis.local_env import cn_opt_params
+from pymatgen.analysis.local_env import CN_OPT_PARAMS
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Structure
 from pymatgen.core.periodic_table import Element, get_el_sp
@@ -60,7 +60,7 @@
 kumagai_to_V = 1.809512739e2  # = Electron charge * 1e10 / VacuumPermittivity Constant
 
 motif_cn_op = {}
-for cn, di in cn_opt_params.items():
+for cn, di in CN_OPT_PARAMS.items():
     for motif, li in di.items():
         motif_cn_op[motif] = {"cn": int(cn), "optype": li[0]}
         motif_cn_op[motif]["params"] = deepcopy(li[1]) if len(li) > 1 else None

diff --git a/pyproject.toml b/pyproject.toml
@@ -16,7 +16,7 @@ classifiers = [
   "Topic :: Scientific/Engineering",
 ]
 dependencies = [
-  "pymatgen>=2024.5.1",
+  "pymatgen>=2024.10.22",
   "scikit-image>=0.19.3",
   "numpy<2",
   "mp-pyrho>=0.4.4",
@@ -36,15 +36,7 @@ docs = [
   "jupyter-book>=0.13.1",
 ]
 optional = ["pydefect", "dscribe>=2.0.0", "numba"]
-
-strict = [
-  "pymatgen==2024.5.1",
-  "dscribe==2.1.1",
-  "mp-pyrho==0.4.4",
-  "pydefect==0.9.4",
-]
-
-tests = ["pytest==8.2.1", "pytest-cov==5.0.0", "nbmake==1.5.3"]
+tests = ["pytest>=8.2.1", "pytest-cov>=5.0.0", "nbmake>=1.5.3"]
 
 [tool.setuptools.dynamic]
 readme = { file = ["README.md"] }