/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/ |
H A D | test_operations.py | 8 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 …]
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H A D | test_tensors.py | 6 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])
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H A D | test_lattice.py | 11 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)
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H A D | test_structure.py | 17 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/ |
H A D | operations.py | 24 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 …]
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H A D | __init__.py | 22 from .operations import SymmOp # noqa
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H A D | tensors.py | 24 from pymatgen.core.operations import SymmOp 135 sop = SymmOp.from_rotation_and_translation(matrix, [0.0, 0.0, 0.0])
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H A D | structure.py | 46 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/ |
H A D | settings.py | 16 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)
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H A D | analyzer.py | 28 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 …]
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H A D | site_symmetries.py | 7 from pymatgen.core.operations import SymmOp 74 op = SymmOp.from_rotation_and_translation(
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H A D | groups.py | 23 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()]
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H A D | kpath.py | 22 from pymatgen.core.operations import MagSymmOp, SymmOp 1186 SymmOp.from_rotation_and_translation( 1195 SymmOp.from_rotation_and_translation(
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/tests/ |
H A D | test_settings.py | 185 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()]
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H A D | test_groups.py | 9 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])
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H A D | test_analyzer.py | 11 from pymatgen.core.operations import SymmOp
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/ |
H A D | test_molecule_matcher.py | 27 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)
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H A D | test_structure_matcher.py | 27 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]))
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/ |
H A D | cif.py | 27 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))
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H A D | gaussian.py | 19 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/lammps/ |
H A D | utils.py | 26 from pymatgen.core.operations import SymmOp 144 op = SymmOp.from_origin_axis_angle(origin, axis, angle)
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H A D | data.py | 37 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/transformations/ |
H A D | standard_transformations.py | 23 from pymatgen.core.operations import SymmOp 51 …self._symmop = SymmOp.from_axis_angle_and_translation(self.axis, self.angle, self.angle_in_radians)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ |
H A D | adsorption.py | 24 from pymatgen.core.operations import SymmOp 640 sop = SymmOp.from_rotation_and_translation(rot_matrix)
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/dports/science/py-abipy/abipy-0.9.0/abipy/core/ |
H A D | symmetries.py | 240 class SymmOp(Operation, SlotPickleMixin): class 680 all_syms.append(SymmOp(rot_r=self.symrel[isym],
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