cif

CIF loading helpers that preserve kMC site metadata.

The parser implementation is adapted from pymatgen; see cif_LICENSE.rst.

kmcpy.io.cif.load_labeled_structure_from_cif(filename, primitive=False, **parser_kwargs)

Load the first labeled structure from a CIF file.

Return type:

Structure

kmcpy.io.cif.load_labeled_structure_from_string(cif_string, primitive=False, symmetrized=False, **parser_kwargs)

Load a labeled structure from CIF text.

Return type:

Structure

kmcpy.io.cif.load_labeled_structures_from_cif(filename, primitive=False, symmetrized=False, **parser_kwargs)

Load structures from a CIF and preserve label/Wyckoff site metadata.

Return type:

list[Structure]