def create_from_castep(self, request):
material, phonon_file, json_file = request.param
qpt_ph_modes = QpointPhononModes.from_castep(
get_castep_path(material, phonon_file))
expected_qpt_ph_modes = ExpectedQpointPhononModes(
os.path.join(get_qpt_ph_modes_dir(material), json_file))
return qpt_ph_modes, expected_qpt_ph_modes
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_calculate_dos(self, material, qpt_ph_modes_file,
expected_dos_json, ebins):
if qpt_ph_modes_file.endswith('.phonon'):
qpt_ph_modes = QpointPhononModes.from_castep(
get_castep_path(material, qpt_ph_modes_file))
else:
qpt_ph_modes = QpointPhononModes.from_phonopy(
phonon_name=get_phonopy_path(material, qpt_ph_modes_file))
dos = qpt_ph_modes.calculate_dos(ebins)
expected_dos = get_expected_spectrum1d(expected_dos_json)
check_spectrum1d(dos, expected_dos)
def test_calculate_debye_waller(self, material, qpt_ph_modes_file,
expected_dw_json, temperature, kwargs):
if qpt_ph_modes_file.endswith('.phonon'):
qpt_ph_modes = QpointPhononModes.from_castep(
get_castep_path(material, qpt_ph_modes_file))
else:
qpt_ph_modes = QpointPhononModes.from_phonopy(
phonon_name=get_phonopy_path(material, qpt_ph_modes_file))
dw = qpt_ph_modes.calculate_debye_waller(temperature * ureg('K'),
**kwargs)
expected_dw = get_expected_dw(material, expected_dw_json)
check_debye_waller(dw, expected_dw, dw_atol=1e-12)
def get_si2_qpt_ph_modes():
return QpointPhononModes.from_castep(
get_castep_path('Si2-sc-skew', 'Si2-sc-skew.phonon'))
def get_quartz_qpt_ph_modes():
return QpointPhononModes.from_castep(
get_castep_path('quartz', 'quartz_nosplit.phonon'))