pymatgen.symmetry package

Subpackages

Submodules

• pymatgen.symmetry.analyzer module
  • PointGroupAnalyzer
    • PointGroupAnalyzer.sch_symbol
    • PointGroupAnalyzer.get_equivalent_atoms()
    • PointGroupAnalyzer.get_pointgroup()
    • PointGroupAnalyzer.get_rotational_symmetry_number()
    • PointGroupAnalyzer.get_symmetry_operations()
    • PointGroupAnalyzer.inversion_op
    • PointGroupAnalyzer.is_valid_op()
    • PointGroupAnalyzer.symmetrize_molecule()
  • PointGroupOperations
    • PointGroupOperations.sch_symbol
  • SpacegroupAnalyzer
    • SpacegroupAnalyzer.find_primitive()
    • SpacegroupAnalyzer.get_conventional_standard_structure()
    • SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix()
    • SpacegroupAnalyzer.get_crystal_system()
    • SpacegroupAnalyzer.get_hall()
    • SpacegroupAnalyzer.get_ir_reciprocal_mesh()
    • SpacegroupAnalyzer.get_ir_reciprocal_mesh_map()
    • SpacegroupAnalyzer.get_kpoint_weights()
    • SpacegroupAnalyzer.get_lattice_type()
    • SpacegroupAnalyzer.get_point_group_operations()
    • SpacegroupAnalyzer.get_point_group_symbol()
    • SpacegroupAnalyzer.get_primitive_standard_structure()
    • SpacegroupAnalyzer.get_refined_structure()
    • SpacegroupAnalyzer.get_space_group_number()
    • SpacegroupAnalyzer.get_space_group_operations()
    • SpacegroupAnalyzer.get_space_group_symbol()
    • SpacegroupAnalyzer.get_symmetrized_structure()
    • SpacegroupAnalyzer.get_symmetry_dataset()
    • SpacegroupAnalyzer.get_symmetry_operations()
    • SpacegroupAnalyzer.is_laue()
  • SpacegroupOperations
    • SpacegroupOperations.are_symmetrically_equivalent()
  • cluster_sites()
  • generate_full_symmops()
  • iterative_symmetrize()
• pymatgen.symmetry.bandstructure module
  • HighSymmKpath
    • HighSymmKpath.equiv_labels
    • HighSymmKpath.get_continuous_path()
    • HighSymmKpath.label_index
    • HighSymmKpath.path_lengths
    • HighSymmKpath.path_type
• pymatgen.symmetry.groups module
  • PointGroup
    • PointGroup.symbol
    • PointGroup.generators
    • PointGroup.symmetry_ops
  • SpaceGroup
    • SpaceGroup.symbol
    • SpaceGroup.int_number
    • SpaceGroup.generators
    • SpaceGroup.order
  • SymmetryGroup
    • SymmetryGroup.is_subgroup()
    • SymmetryGroup.is_supergroup()
    • SymmetryGroup.symmetry_ops
    • SymmetryGroup.to_latex_string()
  • in_array_list()
  • sg_symbol_from_int_number()
• pymatgen.symmetry.kpath module
  • KPathBase
    • KPathBase.get_kpoints()
    • KPathBase.kpath
    • KPathBase.lattice
    • KPathBase.rec_lattice
    • KPathBase.structure
  • KPathLatimerMunro
    • KPathLatimerMunro.LabelPoints()
    • KPathLatimerMunro.LabelSymbol()
    • KPathLatimerMunro.mag_type
  • KPathSeek
  • KPathSetyawanCurtarolo
    • KPathSetyawanCurtarolo.bcc()
    • KPathSetyawanCurtarolo.bctet1()
    • KPathSetyawanCurtarolo.bctet2()
    • KPathSetyawanCurtarolo.conventional
    • KPathSetyawanCurtarolo.cubic()
    • KPathSetyawanCurtarolo.fcc()
    • KPathSetyawanCurtarolo.hex()
    • KPathSetyawanCurtarolo.mcl()
    • KPathSetyawanCurtarolo.mclc1()
    • KPathSetyawanCurtarolo.mclc2()
    • KPathSetyawanCurtarolo.mclc3()
    • KPathSetyawanCurtarolo.mclc4()
    • KPathSetyawanCurtarolo.mclc5()
    • KPathSetyawanCurtarolo.orc()
    • KPathSetyawanCurtarolo.orcc()
    • KPathSetyawanCurtarolo.orcf1()
    • KPathSetyawanCurtarolo.orcf2()
    • KPathSetyawanCurtarolo.orcf3()
    • KPathSetyawanCurtarolo.orci()
    • KPathSetyawanCurtarolo.prim
    • KPathSetyawanCurtarolo.prim_rec
    • KPathSetyawanCurtarolo.rhl1()
    • KPathSetyawanCurtarolo.rhl2()
    • KPathSetyawanCurtarolo.tet()
    • KPathSetyawanCurtarolo.tria()
    • KPathSetyawanCurtarolo.trib()
• pymatgen.symmetry.maggroups module
  • MagneticSpaceGroup
• pymatgen.symmetry.settings module
  • JonesFaithfulTransformation
    • JonesFaithfulTransformation.P
    • JonesFaithfulTransformation.from_origin_shift()
    • JonesFaithfulTransformation.from_transformation_string()
    • JonesFaithfulTransformation.inverse
    • JonesFaithfulTransformation.p
    • JonesFaithfulTransformation.parse_transformation_string()
    • JonesFaithfulTransformation.transform_coords()
    • JonesFaithfulTransformation.transform_lattice()
    • JonesFaithfulTransformation.transform_symmop()
    • JonesFaithfulTransformation.transformation_string
• pymatgen.symmetry.site_symmetries module
  • get_shared_symmetry_operations()
  • get_site_symmetries()
• pymatgen.symmetry.structure module
  • SymmetrizedStructure
    • SymmetrizedStructure.as_dict()
    • SymmetrizedStructure.copy()
    • SymmetrizedStructure.find_equivalent_sites()
    • SymmetrizedStructure.from_dict()

Module contents

The symmetry package implements symmetry tools like spacegroup determination, etc.