def modes_from_file(filename: Union[str, os.PathLike]
) -> QpointPhononModes:
"""
Load phonon mode data from file
Parameters
----------
filename
Data file
Returns
-------
QpointPhononmodes
"""
path = pathlib.Path(filename)
if path.suffix == '.phonon':
return QpointPhononModes.from_castep(path)
elif path.suffix == '.json':
return QpointPhononModes.from_json_file(path)
elif path.suffix in ('.yaml', '.hdf5'):
return QpointPhononModes.from_phonopy(path=path.parent,
phonon_name=path.name)
else:
raise ValueError("File not recognised. Should have extension "
".yaml or .hdf5 (phonopy), "
".phonon (castep) or .json (JSON from Euphonic).")
def test_serialise_to_json_file(self, qpt_ph_modes, tmpdir):
output_file = str(tmpdir.join('tmp.test'))
qpt_ph_modes.to_json_file(output_file)
check_json_metadata(output_file, 'QpointPhononModes')
deserialised_qpt_ph_modes = QpointPhononModes.from_json_file(
output_file)
check_qpt_ph_modes(qpt_ph_modes,
deserialised_qpt_ph_modes,
check_evecs=True)
def get_qpt_ph_modes_from_json(material, file):
return QpointPhononModes.from_json_file(
os.path.join(get_qpt_ph_modes_dir(material), file))