lmodea_k.parsers.phonopy.parse_phonopy

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\(\newcommand{\AA}{\text{Å}}\)

lmodea_k.parsers.phonopy.parse_phonopy#

parse_phonopy(phonopy_filename='phonopy.yaml', qpoints_filename='qpoints.yaml')#

Convert Phonopy outputs into dynmat.h5 and return the primitive-cell crystal.

Parameters:

  • phonopy_filename (str, default 'phonopy.yaml') – Path to the Phonopy summary file containing structure and force constants.

  • qpoints_filename (str, default 'qpoints.yaml') – Path to the Phonopy dynamical-matrix file on the chosen q-point mesh/path.

Returns:

Crystal – Primitive-cell crystal populated from phonopy.yaml (symbols, lattice, fractional coordinates). Dynamical matrices are written to disk via lmodea_k.utils.file_io.write_dynmat_h5().

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