irrep 2.6.0__tar.gz → 2.6.2__tar.gz

{irrep-2.6.0/irrep.egg-info → irrep-2.6.2}/PKG-INFO

@@ -1,10 +1,10 @@
 Metadata-Version: 2.4
 Name: irrep
-Version: 2.6.0
+Version: 2.6.2
 Summary: A tool to get symmetry proberties of ab-initio wavefunctions, irreduible representations and more.
-Home-page: https://github.com/irreducible-representations/irrep.git
-Author: Stepan S. Tsirkin
-Author-email: stepan.tsirkin@ehu.eus
+Author-email: "Stepan S. Tsirkin" <stepan.tsirkin@ehu.eus>
+License: GNU General Public License v3 (GPLv3)
+Project-URL: Homepage, https://github.com/irreducible-representations/irrep.git
 Classifier: Programming Language :: Python :: 3
 Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
 Classifier: Operating System :: OS Independent
@@ -19,15 +19,7 @@ Requires-Dist: fortio
 Requires-Dist: packaging
 Requires-Dist: h5py
 Requires-Dist: pyxtal==1.1.1
-Dynamic: author
-Dynamic: author-email
-Dynamic: classifier
-Dynamic: description
-Dynamic: description-content-type
-Dynamic: home-page
 Dynamic: license-file
-Dynamic: requires-dist
-Dynamic: summary
 
 # IrRep
 

irrep-2.6.2/irrep/__init__.py

@@ -0,0 +1 @@
+__version__ = "2.6.2"

{irrep-2.6.0 → irrep-2.6.2}/irrep/bandstructure.py

@@ -22,7 +22,6 @@ import functools
 import numpy as np
 from functools import cached_property
 
-from irrep.kpoint_gpaw import KpointGPAW, OverlapPAW
 
 from .readfiles import ParserAbinit, ParserVasp, ParserEspresso, ParserW90, ParserGPAW
 from .kpoint import Kpoint
@@ -347,6 +346,7 @@ class BandStructure:
             if read_paw:
                 self.kpoints_paw = []
                 self.spacegroup.set_gpaw(calculator=parser.calculator)
+                from irrep.kpoint_gpaw import OverlapPAW
                 self.overlap_paw = OverlapPAW(wfs=parser.calculator.wfs)
 
             NBin, kpred, Lattice, _spinor, typat, positions, EF_in = parser.parse_header()
@@ -466,6 +466,7 @@ class BandStructure:
                                                  Ecut=self.Ecut)
                 if read_paw:
                     # read projections and reconstruct pseudo wavefunctions on a grid
+                    from irrep.kpoint_gpaw import KpointGPAW
                     kp_gpaw = KpointGPAW.from_gpaw(calc=calculator_gpaw, ibz_index=ik, ispin=spin_channel,
                                                    RecLattice=self.RecLattice,
                                                    IBstart=IBstart, IBend=IBend)

{irrep-2.6.0 → irrep-2.6.2}/irrep/kpoint_gpaw.py

@@ -106,9 +106,6 @@ class OverlapPAW:
 
 
 
-
-
-
 class AtomPartitionSerial(AtomPartition):
     def __init__(self, at_part):
         self.comm = None

{irrep-2.6.0 → irrep-2.6.2}/irrep/spacegroup.py

@@ -133,6 +133,7 @@ class SpaceGroup:
                  copy_symops=False,
                  typat=None,
                  positions=None,
+                 magmom=None,
                  magnetic=None,
                  refUC=None,
                  shiftUC=None,
@@ -153,6 +154,7 @@ class SpaceGroup:
         self.typat = typat
         self.positions = positions
         self.magnetic = magnetic
+        self.magmom = magmom
         self.refUC = refUC
         self.shiftUC = shiftUC
         self.alat = alat
@@ -198,11 +200,14 @@ class SpaceGroup:
             self.symmetries = symmetry_operations
 
 
+
     def as_dict(self):
         """
         return dictionary with info essential about the spacegroup
         """
-        return dict(
+        keys_dict_optional = ['refUC', 'shiftUC', 'positions', 'typat', 'alat',
+                              'magnetic', 'magmom', 'number_str']
+        dic = dict(
             Lattice=self.real_lattice,
             spinor=self.spinor,
             rotations=[s.rotation for s in self.symmetries],
@@ -212,6 +217,12 @@ class SpaceGroup:
             number=self.number if self.number is not None else -1,
             name=self.name if self.name is not None else "unknown"
         )
+        for key in keys_dict_optional:
+            if hasattr(self, key):
+                val = getattr(self, key)
+                if val is not None:
+                    dic[key] = val
+        return dic
 
     @property
     def size(self):
@@ -468,6 +479,7 @@ class SpaceGroup:
             positions=positions,
             typat=typat,
             alat=alat,
+            magmom=magmom,
             verbosity=verbosity,
         )
         if CLS.__name__ == "SpaceGroupIrreps":
@@ -817,6 +829,7 @@ class SpaceGroup:
                   symprec=1e-5,
                   mag_symprec=0.05,
                   typat=None,
+                  magmom=None,
                   magmoms=None):
         """Get the spacegroup of a GPAW calculator (non-spinor only).
         Parameters
@@ -831,32 +844,36 @@ class SpaceGroup:
             Whether to include time-reversal symmetry.
         typat : list of int, optional
             The typat to use for spacegroup detection. If None, the atomic numbers are used,
-            and if magmoms is also None, the magnetic moments are used to distinguish different types of atoms.
+            and if magmom is also None, the magnetic moments are used to distinguish different types of atoms.
             The magnetic moments are rounded to the nearest integer and mapped to consecutive integers starting from 1.
             For example, if the magnetic moments are [2.1, -2.1, 0.0, 2.9], they are rounded to [2, -2, 0, 3],
             and then mapped to [2, 1, 0, 3] (since -2 is the smallest unique value, it is mapped to 1).
             The final typat will be atomic_number*1000 + mapped_magnetic_moment.
-        magmoms : list of float, optional
+        magmom : list of float, optional
             The magnetic moments to use for spacegroup detection. If None, the magnetic moments from the calculator are used.
+        magmoms : list of float, optional
+            The older argument for magmom, kept for backward compatibility. Used only if magmom is None.
         Returns
         -------
         spacegroup : irrep.spacegroup.SpaceGroup
             The detected spacegroup.
         """
+        if magmom is None:
+            magmom = magmoms
         lattice = calculator.atoms.cell
         if typat is None:
             typat = calculator.atoms.get_atomic_numbers()
-            if magmoms is None:
-                magmoms = calculator.get_magnetic_moments()
-                assert magmoms.shape == (len(calculator.atoms),)
-            magmoms = group_numbers(magmoms, precision=mag_symprec)
-            magmoms_set = set(magmoms)
-            if len(magmoms_set) > 1:
-                magmom_map = {m: i + 1 for i, m in enumerate(sorted(magmoms_set))}
-                typat = [int(typat[i] * 1000 + magmom_map[mag]) for i, mag in enumerate(magmoms)]
+            if magmom is None:
+                magmom = calculator.get_magnetic_moments()
+                assert magmom.shape == (len(calculator.atoms),)
+            magmom = group_numbers(magmom, precision=mag_symprec)
+            magmom_set = set(magmom)
+            if len(magmom_set) > 1:
+                magmom_map = {m: i + 1 for i, m in enumerate(sorted(magmom_set))}
+                typat = [int(typat[i] * 1000 + magmom_map[mag]) for i, mag in enumerate(magmom)]
         else:
             assert len(typat) == len(calculator.atoms), "typat should have the same length as the number of atoms"
-        print("typat used for spacegroup detection (accounting magmoms):", typat)
+        print("typat used for spacegroup detection (accounting magmom):", typat)
         positions = calculator.atoms.get_scaled_positions()
         return SpaceGroup.from_cell(real_lattice=lattice,
                                 positions=positions,
@@ -867,7 +884,9 @@ class SpaceGroup:
                                 )
 
     @classmethod
-    def from_gpaw_magnetic(cls, calculator, theta=0, phi=0, include_TR=True, magmoms=None, mag_symprec=0.05, symprec=1e-5,
+    def from_gpaw_magnetic(cls, calculator, theta=0, phi=0, include_TR=True,
+                           magmom=None, magmoms=None,
+                           mag_symprec=0.05, symprec=1e-5,
                            ):
         """
         Get the spacegroup of a GPAW calculator (spinor magnetic version). 
@@ -880,18 +899,26 @@ class SpaceGroup:
             magnetic moments will be aligned along that direction (in positive or negative direction, as defined from dft calculation)
         include_TR : bool
             Whether to include time-reversal symmetry.
-        magmoms : array( Nat, 3)
+        magmom : array( Nat, 3), optional
             if provided, overrides the magnetic moments of the calculator
+        magmoms : array(Nat,), optional
+            The older argument for magmom, kept for backward compatibility. Used only if magmom is None.
+        mag_symprec : float
+            The precision for distinguishing different magnetic moments. Only used if magmom is None.
+        symprec : float
+            The symmetry precision for spacegroup detection.
         """
         lattice = calculator.atoms.cell
         typat = calculator.atoms.get_atomic_numbers()
         positions = calculator.atoms.get_scaled_positions()
-        if magmoms is None:
-            magmoms_axis = calculator.get_magnetic_moments()
-            magmoms_axis = group_numbers(magmoms_axis, precision=mag_symprec)
+        if magmom is None:
+            magmom = magmoms
+        if magmom is None:
+            magmom_axis = calculator.get_magnetic_moments()
+            magmom_axis = group_numbers(magmom_axis, precision=mag_symprec)
             axis = np.array([np.sin(theta) * np.cos(phi), np.sin(theta) * np.sin(phi), np.cos(theta)])
-            magmoms = magmoms_axis[:, None] * axis[None, :]
-        print(f"using magmoms \n {magmoms}")
+            magmom = magmom_axis[:, None] * axis[None, :]
+        print(f"using magmom \n {magmom}")
         return SpaceGroup.from_cell(real_lattice=lattice,
                                 positions=positions,
                                 typat=typat,
@@ -899,7 +926,7 @@ class SpaceGroup:
                                 include_TR=include_TR,
                                 symprec=symprec,
                                 mag_symprec=mag_symprec,
-                                magmom=magmoms)
+                                magmom=magmom)
 
     @classmethod
     def get_trivial(cls, lattice, spinor=False, time_reversal=False):

{irrep-2.6.0 → irrep-2.6.2}/irrep/symmetry_operation.py

@@ -21,7 +21,6 @@ import numpy as np
 from scipy.linalg import expm
 from .utility import UniqueListMod1, str_, BOHR, cached_einsum
 from .gvectors import transform_gk
-from .kpoint_gpaw import new_paw_projection
 
 pauli_sigma = np.array(
     [[[0, 1], [1, 0]], [[0, -1j], [1j, 0]], [[1, 0], [0, -1]]])
@@ -897,6 +896,7 @@ class SymmetryOperation():
         proj_rot : Projections
             the rotated projection coefficients
         """
+        from .kpoint_gpaw import new_paw_projection
         mapped_projections = new_paw_projection(projections)
 
         for a, R_ii in enumerate(self.R_aii):

{irrep-2.6.0 → irrep-2.6.2/irrep.egg-info}/PKG-INFO

@@ -1,10 +1,10 @@
 Metadata-Version: 2.4
 Name: irrep
-Version: 2.6.0
+Version: 2.6.2
 Summary: A tool to get symmetry proberties of ab-initio wavefunctions, irreduible representations and more.
-Home-page: https://github.com/irreducible-representations/irrep.git
-Author: Stepan S. Tsirkin
-Author-email: stepan.tsirkin@ehu.eus
+Author-email: "Stepan S. Tsirkin" <stepan.tsirkin@ehu.eus>
+License: GNU General Public License v3 (GPLv3)
+Project-URL: Homepage, https://github.com/irreducible-representations/irrep.git
 Classifier: Programming Language :: Python :: 3
 Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
 Classifier: Operating System :: OS Independent
@@ -19,15 +19,7 @@ Requires-Dist: fortio
 Requires-Dist: packaging
 Requires-Dist: h5py
 Requires-Dist: pyxtal==1.1.1
-Dynamic: author
-Dynamic: author-email
-Dynamic: classifier
-Dynamic: description
-Dynamic: description-content-type
-Dynamic: home-page
 Dynamic: license-file
-Dynamic: requires-dist
-Dynamic: summary
 
 # IrRep
 

{irrep-2.6.0 → irrep-2.6.2}/irrep.egg-info/SOURCES.txt

@@ -1,8 +1,8 @@
 LICENSE
 MANIFEST.in
 README.md
+pyproject.toml
 setup.cfg
-setup.py
 irrep/__init__.py
 irrep/bandstructure.py
 irrep/cli.py

irrep-2.6.2/pyproject.toml

@@ -0,0 +1,43 @@
+[build-system]
+requires = ["setuptools>=67", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "irrep"
+dynamic = ["version"]
+authors = [{ name = "Stepan S. Tsirkin", email = "stepan.tsirkin@ehu.eus" }]
+description = "A tool to get symmetry proberties of ab-initio wavefunctions, irreduible representations and more."
+readme = "README.md"
+license = { text = "GNU General Public License v3 (GPLv3)" }
+classifiers = [
+  "Programming Language :: Python :: 3",
+  "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+  "Operating System :: OS Independent",
+]
+dependencies = [
+  "numpy",
+  "scipy>=1.0",
+  "spglib>=2.5.0",
+  "Click",
+  "monty",
+  "fortio",
+  "packaging",
+  "h5py",
+  "pyxtal==1.1.1",
+]
+
+[project.scripts]
+irrep = "irrep.cli:cli"
+
+[project.urls]
+Homepage = "https://github.com/irreducible-representations/irrep.git"
+
+[tool.setuptools]
+packages = ["irrep"]
+include-package-data = true
+
+[tool.setuptools.dynamic]
+version = { attr = "irrep.__version__" }
+
+[tool.setuptools.package-data]
+irrep = ["data/msg_numbers.data"]

{irrep-2.6.0 → irrep-2.6.2}/setup.cfg

@@ -1,6 +1,3 @@
-[metadata]
-version = attr: irrep.__version__
-
 [flake8]
 ignore = E123
 	E126,

irrep-2.6.0/irrep/__init__.py

@@ -1 +0,0 @@
-__version__ = "2.6.0"

irrep-2.6.0/setup.py

@@ -1,37 +0,0 @@
-import setuptools
-
-with open("README.md", "r") as fh:
-    long_description = fh.read()
-
-setuptools.setup(
-    name="irrep",
-    author="Stepan S. Tsirkin",
-    author_email="stepan.tsirkin@ehu.eus",
-    description="A tool to get symmetry proberties of ab-initio wavefunctions, irreduible representations and more.",
-    long_description=long_description,
-    long_description_content_type="text/markdown",
-    install_requires=[
-        "numpy",
-        "scipy>=1.0",
-        "spglib>=2.5.0",
-        "Click",
-        "monty",
-        # "ruamel.yaml", # Probably not needed anymore
-        "fortio",
-        "packaging",
-        "h5py",
-        "pyxtal==1.1.1"
-    ],
-    include_package_data=True,
-    url="https://github.com/irreducible-representations/irrep.git",
-    packages=["irrep"],
-    classifiers=[
-        "Programming Language :: Python :: 3",
-        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
-        "Operating System :: OS Independent",
-    ],
-    entry_points="""
-        [console_scripts]
-        irrep=irrep.cli:cli
-    """,
-)