\(\newcommand{\AA}{\text{Å}}\)

lmodea_k.parsers.castep.parse_castep

parse_castep(file_path)

Parse a CASTEP phonon output and write dynmat.h5.

Parameters:

file_path (str) – Path to a CASTEP phonon output file containing lattice, atomic positions, and dynamical matrices.

Returns:

Crystal – Primitive-cell crystal reconstructed from the CASTEP output. Dynamical matrices are written via lmodea_k.utils.file_io.write_dynmat_h5() with phase convention 'cell' and any q->0 direction info preserved.