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)