httk.external.pymatgen_glue module¶
- httk.external.pymatgen_glue.pmg_struct_to_spglib_tuple(pmg_struct, return_atomic_symbols=False)[source]¶
- httk.external.pymatgen_glue.pmg_struct_to_structure(pmg_struct, hall_symbol=None, comment=None, find_primitive=False)[source]¶
Converts Pymatgen structures to httk structures. The correct Hall symbol can be optionally determined. The POSCAR comment line can also be given. Structure can be optionally reduced to the standard conventional structure, which also gives the standard primitive structure (struct.pc).