Prepare release 0.8.13

docs/source/release-notes/0.8.rst

@@ -155,3 +155,8 @@ Bugfix in :py:func:`.dump_ucf`. - number of materials was not written. It is wor
 ------
 
 Hotfix for 0.8.11 (Missed imports).
+
+0.8.13
+------
+
+Add the summary message to the :ref:`rad-identify-wannier-centres` script.

radtools/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #
@@ -21,10 +21,10 @@
 """
 
 
-__version__ = "0.8.12"
+__version__ = "0.8.13"
 __doclink__ = "rad-tools.org"
-__git_hash__ = "c59a9b2bb615c6239aeaaa4b0b73c768f2355eb9"
-__release_date__ = "23 November 2023"
+__git_hash__ = "058e6bbaeebaae0f63199f98eb38be8f9a134743"
+__release_date__ = "4 March 2024"
 
 
 from . import (

radtools/__main__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/_license.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/_osfix.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/constants.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/atom.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/bravais_lattice/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/bravais_lattice/constructor.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/bravais_lattice/examples.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/bravais_lattice/hs_points.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/bravais_lattice/standardize.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/bravais_lattice/variations.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/cell.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/constants.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/crystal.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/identify.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #
@@ -83,7 +83,7 @@ def niggli(
                 A & B & C \\
                 \xi/2 & \eta/2 & \zeta/2
             \end{pmatrix}
-        
+
         If return_cell == True, then return Niggli cell: (a, b, c, alpha, beta, gamma).
 
     Raises
@@ -108,7 +108,7 @@ def niggli(
     Examples
     --------
     Example from [1]_
-    (parameters are reproducing :math:`A=9`, :math:`B=27`, :math:`C=4`, 
+    (parameters are reproducing :math:`A=9`, :math:`B=27`, :math:`C=4`,
     :math:`\xi` = -5, :math:`\eta` = -4, :math:`\zeta = -22`):
 
     .. doctest::
@@ -127,7 +127,7 @@ def niggli(
         >>> print(f"{alpha:.2f} {beta:.2f} {gamma:.2f}")
         103.92 109.47 134.88
         >>> niggli_matrix_form = rad.niggli(a, b, c, alpha, beta, gamma, verbose=True)
-                       A         B         C        xi        eta      zeta   
+                       A         B         C        xi        eta      zeta
         start:       9.00000  27.00000   4.00000  -5.00000  -4.00000 -22.00000
         2 appl. to   9.00000  27.00000   4.00000  -5.00000  -4.00000 -22.00000
         1 appl. to   9.00000   4.00000  27.00000  -5.00000 -22.00000  -4.00000

radtools/crystal/kpoints.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/lattice.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/lattice_plotter.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/crystal/properties.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/decorate/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/decorate/array.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/decorate/axes.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/decorate/colormap.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/decorate/stats.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/dos/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/dos/dos.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/dos/fatbands_plotting.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/dos/pdos.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/dos/pdos_plotting.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/dos/plotting.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/exceptions.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/geometry.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/io/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #
@@ -17,10 +17,10 @@
 # along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
 r"""
-The module provides input-output routines. 
+The module provides input-output routines.
 It does not mean to absorb all interfaces to the external data formats,
-but designed to be the place for the constructor of the internal 
-data structures from the input data of the external programs, 
+but designed to be the place for the constructor of the internal
+data structures from the input data of the external programs,
 as well as from the internal-specified formats.
 """
 

radtools/io/internal.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/io/tb2j.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/io/vampire.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/io/vasp.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/magnons/__init__.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #

radtools/magnons/diagonalization.py

@@ -1,5 +1,5 @@
 # RAD-tools - program for spin Hamiltonian and magnons.
-# Copyright (C) 2022-2023  Andrey Rybakov
+# Copyright (C) 2022-2024  Andrey Rybakov
 #
 # e-mail: [email protected], web: adrybakov.com
 #
@@ -34,21 +34,21 @@ def solve_via_colpa(D):
 
     .. math::
 
-        \hat{H} = \sum_{r^{\prime}, r = 1}^m 
+        \hat{H} = \sum_{r^{\prime}, r = 1}^m
         \hat{\alpha}_{r^{\prime}}^{\dagger}\boldsymbol{\Delta}_1^{r^{\prime}r}\hat{\alpha}_r +
-        \hat{\alpha}_{r^{\prime}}^{\dagger}\boldsymbol{\Delta}_2^{r^{\prime}r}\hat{\alpha}_{m+r}^{\dagger} + 
-        \hat{\alpha}_{m+r^{\prime}}^{\dagger}\boldsymbol{\Delta}_3^{r^{\prime}r}\hat{\alpha}_r + 
+        \hat{\alpha}_{r^{\prime}}^{\dagger}\boldsymbol{\Delta}_2^{r^{\prime}r}\hat{\alpha}_{m+r}^{\dagger} +
+        \hat{\alpha}_{m+r^{\prime}}^{\dagger}\boldsymbol{\Delta}_3^{r^{\prime}r}\hat{\alpha}_r +
         \hat{\alpha}_{m+r^{\prime}}^{\dagger}\boldsymbol{\Delta}_4^{r^{\prime}r}\hat{\alpha}_{m+r}^{\dagger}
 
     In a matrix form the Hamiltonian is:
 
     .. math::
 
         \hat{H} = \boldsymbol{\hat{a}}^{\dagger} \boldsymbol{D} \boldsymbol{\hat{a}}
-    
+
     where
 
-    .. math:: 
+    .. math::
 
         \boldsymbol{\hat{a}} =
         \begin{pmatrix}
@@ -86,15 +86,15 @@ def solve_via_colpa(D):
         Last N eigenvalues are sorted in ascending order.
         In the case of diagonalization of the magnon Hamiltonian
         first N eigenvalues are the same as last N eigenvalues, but
-        in reversed order. It is an array of the diagonal elements of the 
+        in reversed order. It is an array of the diagonal elements of the
         diagonal matrix :math:`\boldsymbol{E}` from the diagonalized Hamiltonian.
 
     G : (2N, 2N) :numpy:`ndarray`
-        Transformation matrix, which change the basis from the original set of bosonic 
-        operators :math:`\boldsymbol{\hat{a}}` to the set of 
+        Transformation matrix, which change the basis from the original set of bosonic
+        operators :math:`\boldsymbol{\hat{a}}` to the set of
         new bosonic operators :math:`\boldsymbol{\hat{c}}` which diagonalize
         the Hamiltonian:
-        
+
         .. math::
 
             \boldsymbol{\hat{c}} = \boldsymbol{G} \boldsymbol{\hat{a}}