def test_non_existing_file(self):
with self.assertRaises(IOError):
bad_crystal_reader = AbinsModules.LoadCRYSTAL(
input_dft_filename="NonExistingFile.txt")
bad_crystal_reader.read_phonon_file()
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_crystal_reader = AbinsModules.LoadCRYSTAL(
input_dft_filename=1)
def _read_dft(self, filename=None):
"""
Reads data from .phonon file.
:param filename: name of file with phonon data (name + phonon)
:return: phonon data
"""
# 1) Read data
crystal_reader = AbinsModules.LoadCRYSTAL(
input_dft_filename=AbinsModules.AbinsTestHelpers.find_file(
filename=filename + ".out"))
data = self._get_reader_data(crystal_reader=crystal_reader)
# test validData method
self.assertEqual(True, crystal_reader._clerk._valid_hash())
return data
def _check_loader_data(self, correct_data=None, input_dft_filename=None):
loader = AbinsModules.LoadCRYSTAL(
input_dft_filename=AbinsModules.AbinsTestHelpers.find_file(
input_dft_filename + ".out"))
loaded_data = loader.load_formatted_data().extract()
# k points
correct_items = correct_data["datasets"]["k_points_data"]
items = loaded_data["k_points_data"]
for k in correct_items["frequencies"]:
self.assertEqual(
True,
np.allclose(correct_items["frequencies"][k],
items["frequencies"][k]))
self.assertEqual(
True,
np.allclose(correct_items["atomic_displacements"][k],
items["atomic_displacements"][k]))
self.assertEqual(
True,
np.allclose(correct_items["k_vectors"][k],
items["k_vectors"][k]))
self.assertEqual(correct_items["weights"][k], items["weights"][k])
# atoms
correct_atoms = correct_data["datasets"]["atoms_data"]
atoms = loaded_data["atoms_data"]
for item in range(len(correct_atoms)):
self.assertEqual(correct_atoms["atom_%s" % item]["sort"],
atoms["atom_%s" % item]["sort"])
self.assertAlmostEqual(correct_atoms["atom_%s" % item]["mass"],
atoms["atom_%s" % item]["mass"],
delta=0.00001)
self.assertEqual(correct_atoms["atom_%s" % item]["symbol"],
atoms["atom_%s" % item]["symbol"])
self.assertEqual(
True,
np.allclose(
np.array(correct_atoms["atom_%s" % item]["fract_coord"]),
atoms["atom_%s" % item]["fract_coord"]))
