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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/
H A Dtest_operations.py8 from pymatgen.core.operations import MagSymmOp, SymmOp
43 refl = SymmOp.reflection(normal, origin)
162 op = SymmOp.from_dict(d)
169 op = SymmOp.inversion(origin)
178 self.assertEqual(op, SymmOp.from_xyz_string(s))
183 self.assertEqual(op2, SymmOp.from_xyz_string(s2))
185 op2 = SymmOp(
195 self.assertEqual(op2, SymmOp.from_xyz_string(s2))
211 o = SymmOp.from_xyz_string("0.5+x, 0.25+y, 0.75+z")
227 op = SymmOp(
[all …]
H A Dtest_tensors.py6 from pymatgen.core.operations import SymmOp
131 symm_op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30, False, [0, 0, 1])
218 rot_symm_op = SymmOp.from_axis_angle_and_translation([1, 1, 1], 55.5)
416 symm_op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30, False, [0, 0, 1])
H A Dtest_lattice.py11 from pymatgen.core.operations import SymmOp
284 op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, 3, 3], 35)
292 rotated = SymmOp.from_rotation_and_translation(rot_out).operate_multi(latt.matrix)
303 op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, -1, 3], 40)
H A Dtest_structure.py17 from pymatgen.core.operations import SymmOp
854 op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 90)
867 op = SymmOp([[1, 1, 0, 0.5], [1, 0, 0, 0.5], [0, 0, 1, 0.5], [0, 0, 0, 1]])
1588 op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 90)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Doperations.py24 class SymmOp(MSONable): class
80 return SymmOp(affine_matrix, tol)
198 return SymmOp(new_matrix)
206 return SymmOp(invr)
314 return SymmOp(
355 return SymmOp(mirror_mat)
372 return SymmOp(mat)
389 refl = SymmOp.reflection(axis, origin)
391 return SymmOp(m)
453 class MagSymmOp(SymmOp):
[all …]
H A D__init__.py22 from .operations import SymmOp # noqa
H A Dtensors.py24 from pymatgen.core.operations import SymmOp
135 sop = SymmOp.from_rotation_and_translation(matrix, [0.0, 0.0, 0.0])
H A Dstructure.py46 from pymatgen.core.operations import SymmOp
2955 op = SymmOp.from_origin_axis_angle(
3487 op = SymmOp.from_origin_axis_angle(origin, axis, angle)
3534 def apply_operation(self, symmop: SymmOp, fractional: bool = False): argument
4091 def apply_operation(self, symmop: SymmOp): argument
4190 op = SymmOp.from_origin_axis_angle(origin, axis, angle)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/
H A Dsettings.py16 from pymatgen.core.operations import MagSymmOp, SymmOp
167 def transform_symmop(self, symmop: Union[SymmOp, MagSymmOp]) -> Union[SymmOp, MagSymmOp]: argument
187 if isinstance(symmop, SymmOp):
188 …return SymmOp.from_rotation_and_translation(rotation_matrix=W_, translation_vec=w_, tol=symmop.tol)
H A Danalyzer.py28 from pymatgen.core.operations import SymmOp
248 op = SymmOp.from_rotation_and_translation(rot, trans)
851 inversion_op = SymmOp.inversion()
904 self.symmops = [SymmOp(np.eye(4))]
1018 op = SymmOp.from_axis_angle_and_translation(v, 180)
1034 if self.is_valid_op(SymmOp.reflection(axis)):
1035 self.symmops.append(SymmOp.reflection(axis))
1043 op = SymmOp.reflection(normal)
1092 op = SymmOp.from_axis_angle_and_translation(axis, 360 / i)
1109 op = SymmOp.from_axis_angle_and_translation(test_axis, 180)
[all …]
H A Dsite_symmetries.py7 from pymatgen.core.operations import SymmOp
74 op = SymmOp.from_rotation_and_translation(
H A Dgroups.py23 from pymatgen.core.operations import SymmOp
129 …self._symmetry_ops = {SymmOp.from_rotation_and_translation(m) for m in self._generate_full_symmetr…
237 ops = [SymmOp.from_xyz_string(s) for s in spg["symops"]]
339 self._symmetry_ops = [SymmOp(m) for m in self._generate_full_symmetry_ops()]
H A Dkpath.py22 from pymatgen.core.operations import MagSymmOp, SymmOp
1186 SymmOp.from_rotation_and_translation(
1195 SymmOp.from_rotation_and_translation(
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/tests/
H A Dtest_settings.py185 input_symmops = [SymmOp.from_xyz_string(s) for s in input_symmops.split()]
186 … ref_transformed_symmops = [SymmOp.from_xyz_string(s) for s in ref_transformed_symmops.split()]
H A Dtest_groups.py9 from pymatgen.core.operations import SymmOp
177 … op = SymmOp.from_rotation_and_translation([[1, 0, 0], [0, -1, 0], [0, 0, -1]], [0.5, 0.5, 0.5])
H A Dtest_analyzer.py11 from pymatgen.core.operations import SymmOp
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/
H A Dtest_molecule_matcher.py27 from pymatgen.core.operations import SymmOp
46 op = SymmOp.from_origin_axis_angle([0, 0, 0], rng.random(3), 360 * rng.random())
199 op = SymmOp.from_origin_axis_angle([0, 0, 0], [0.1, 0.2, 0.3], 60)
300 op = SymmOp.from_origin_axis_angle([0, 0, 0], [0.1, 0.2, 0.3], 60)
385 op = SymmOp.from_origin_axis_angle([0, 0, 0], [0.1, 0.2, 0.3], 60)
493 op = SymmOp.from_origin_axis_angle([0, 0, 0], [0.1, 0.2, 0.3], 60)
H A Dtest_structure_matcher.py27 from pymatgen.core.operations import SymmOp
242 op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30, False, np.array([0.4, 0.7, 0.9]))
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/
H A Dcif.py27 from pymatgen.core.operations import MagSymmOp, SymmOp
678 symops = [SymmOp.from_xyz_string(s) for s in xyz]
721 symops = [SymmOp.from_xyz_string(s) for s in xyz]
754 symops = [SymmOp.from_xyz_string(s) for s in ["x", "y", "z"]]
1336 symmops.append(SymmOp.from_rotation_and_translation(op.rotation_matrix, v))
H A Dgaussian.py19 from pymatgen.core.operations import SymmOp
245 op = SymmOp.from_origin_axis_angle(coords1, axis, angle, False)
260 op = SymmOp.from_origin_axis_angle(coords1, axis, angle, False)
267 op = SymmOp.from_origin_axis_angle(coords1, axis, dih - adj, False)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/lammps/
H A Dutils.py26 from pymatgen.core.operations import SymmOp
144 op = SymmOp.from_origin_axis_angle(origin, axis, angle)
H A Ddata.py37 from pymatgen.core.operations import SymmOp
237 symmop = SymmOp.from_rotation_and_translation(rot_matrix, origin)
863 rot = SymmOp.from_rotation_and_translation(symmop.rotation_matrix)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/transformations/
H A Dstandard_transformations.py23 from pymatgen.core.operations import SymmOp
51 …self._symmop = SymmOp.from_axis_angle_and_translation(self.axis, self.angle, self.angle_in_radians)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dadsorption.py24 from pymatgen.core.operations import SymmOp
640 sop = SymmOp.from_rotation_and_translation(rot_matrix)
/dports/science/py-abipy/abipy-0.9.0/abipy/core/
H A Dsymmetries.py240 class SymmOp(Operation, SlotPickleMixin): class
680 all_syms.append(SymmOp(rot_r=self.symrel[isym],

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