hylight.crystal package

Submodules

hylight.crystal.common module

Common utilities to read CRYSTAL files.

class hylight.crystal.common.CrystalOut(lattice, species, species_names=None)

Bases: Struct

Struct from a CRYSTAL output file.

classmethod from_file(filename)

Read a structure from a CRYSTAL log file.

Parameters:

filename – path to the file to read

Returns:

a Poscar object.

hylight.crystal.loader module

Read vibrational modes from CRYSTAL log.

hylight.crystal.loader.load_phonons(path: str) → tuple[list[Mode], list[int], list[float]]

Load phonons from a CRYSTAL17 logfile.

Returns:

(phonons, pops, masses)

• phonons: list of hylight.mode.Mode instances

• pops: population for each atom species

• masses: list of SI masses

hylight.crystal.loader.normalize(name)

Normalize an atom name (e.g. ZR -> Zr).

Module contents

CRYSTAL related utilities.