def test_non_existing_file(self):
with self.assertRaises(IOError):
bad_castep_reader = AbinsModules.LoadCASTEP(
input_ab_initio_filename="NonExistingFile.txt")
bad_castep_reader.read_vibrational_or_phonon_data()
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
AbinsModules.LoadCASTEP(input_ab_initio_filename=1)
def _get_good_data(self, filename=None):
castep_reader = AbinsModules.LoadCASTEP(
input_ab_initio_filename=AbinsModules.AbinsTestHelpers.find_file(filename=filename + ".phonon"))
s_data = self._prepare_data(filename=AbinsModules.AbinsTestHelpers.find_file(filename=filename + "_S.txt"))
return {"DFT": castep_reader.read_vibrational_or_phonon_data(), "S": s_data}
def _get_good_data(self, filename=None):
castep_reader = AbinsModules.LoadCASTEP(
input_dft_filename=AbinsModules.AbinsTestHelpers.find_file(
filename + ".phonon"))
powder = self._prepare_data(
filename=AbinsModules.AbinsTestHelpers.find_file(filename +
"_powder.txt"))
return {"DFT": castep_reader.read_phonon_file(), "powder": powder}
def test_wrong_input(self):
full_path_filename = AbinsModules.AbinsTestHelpers.find_file(
filename=self._si2 + ".phonon")
castep_reader = AbinsModules.LoadCASTEP(
input_ab_initio_filename=full_path_filename)
good_data = castep_reader.read_vibrational_or_phonon_data()
# wrong filename
with self.assertRaises(ValueError):
AbinsModules.CalculateS.init(filename=1,
temperature=self._temperature,
sample_form=self._sample_form,
abins_data=good_data,
instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong temperature
with self.assertRaises(ValueError):
AbinsModules.CalculateS.init(filename=full_path_filename,
temperature=-1,
sample_form=self._sample_form,
abins_data=good_data,
instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong sample
with self.assertRaises(ValueError):
AbinsModules.CalculateS.init(filename=full_path_filename,
temperature=self._temperature,
sample_form="SOLID",
abins_data=good_data,
instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong abins data: content of abins data instead of object abins_data
with self.assertRaises(ValueError):
AbinsModules.CalculateS.init(filename=full_path_filename,
temperature=self._temperature,
sample_form=self._sample_form,
abins_data=good_data.extract(),
instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong instrument
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
AbinsModules.CalculateS.init(filename=full_path_filename,
temperature=self._temperature,
sample_form=self._sample_form,
abins_data=good_data.extract(),
instrument=self._instrument,
quantum_order_num=self._order_event)
def test_wrong_input(self):
full_path_filename = AbinsModules.AbinsTestHelpers.find_file(
filename=self._si2 + ".phonon")
castep_reader = AbinsModules.LoadCASTEP(
input_ab_initio_filename=full_path_filename)
good_data = castep_reader.read_vibrational_or_phonon_data()
# wrong filename
self.assertRaises(ValueError,
AbinsModules.CalculatePowder,
filename=1,
abins_data=good_data)
# data from object of type AtomsData instead of object of type AbinsData
bad_data = good_data.extract()["atoms_data"]
self.assertRaises(ValueError,
AbinsModules.CalculatePowder,
filename=full_path_filename,
abins_data=bad_data)
