def test_T1_diagnostic_from_orca_log(self):
"""
Uses a Orca log file for npropyl to test that its
T1_diagnostic of freedom can be properly read.
"""
log = OrcaLog(os.path.join(self.data_path, 'Orca_dlpno_test.log'))
self.assertAlmostEqual(log.get_T1_diagnostic(),
0.009872238,
delta=1e-3)
def test_load_negative_frequency_from_orca_log(self):
"""
Uses a orca log file for npropyl to test that its
negative frequency can be properly read.
"""
log = OrcaLog(os.path.join(self.data_path, 'Orca_TS_test.log'))
self.assertAlmostEqual(log.load_negative_frequency(),
-503.24,
delta=1e-1)
def test_check_for_errors(self):
"""
Uses an Orca log file with SCF error
to test if errors are properly parsed.
"""
with self.assertRaises(LogError):
OrcaLog(os.path.join(self.data_path, 'Orca_scf_error.log'))
def test_energy_from_orca_log(self):
"""
Uses a Orca log files to test that
molecular energies can be properly read.
"""
log = OrcaLog(os.path.join(self.data_path, 'Orca_opt_freq_test.log'))
self.assertAlmostEqual(log.load_energy(),
-200656222.56292167,
delta=1e-3)
log = OrcaLog(os.path.join(self.data_path, 'Orca_TS_test.log'))
self.assertAlmostEqual(log.load_energy(),
-88913623.10592663,
delta=1e-3)
log = OrcaLog(os.path.join(self.data_path, 'Orca_dlpno_test.log'))
self.assertAlmostEqual(log.load_energy(), -1816470909.1153, delta=1e-3)
def test_number_of_atoms_from_orca_log(self):
"""
Uses a Orca log files to test that
number of atoms can be properly read.
"""
log = OrcaLog(os.path.join(self.data_path, 'Orca_opt_freq_test.log'))
self.assertEqual(log.get_number_of_atoms(), 3)
log = OrcaLog(os.path.join(self.data_path, 'Orca_dlpno_test.log'))
self.assertEqual(log.get_number_of_atoms(), 30)
def test_read_coordinates_from_orca_log(self):
"""
Uses a Orca log files to test that
coordinate can be properly read.
"""
log1 = OrcaLog(os.path.join(self.data_path, 'Orca_opt_freq_test.log'))
coord, number, mass = log1.load_geometry()
self.assertEqual(len(coord), 3)
log2 = OrcaLog(os.path.join(self.data_path, 'Orca_dlpno_test.log'))
coord, number, mass = log2.load_geometry()
self.assertEqual(len(coord), 30)
def test_load_zero_point_energy_from_orca_log(self):
"""
Uses a Orca log files to test that
molecular zero point_energy can be properly read.
"""
log = OrcaLog(os.path.join(self.data_path, 'Orca_opt_freq_test.log'))
self.assertAlmostEqual(log.load_zero_point_energy(),
55502.673180815,
delta=1e-3)
log = OrcaLog(os.path.join(self.data_path, 'Orca_TS_test.log'))
self.assertAlmostEqual(log.load_zero_point_energy(),
93500.08860598055,
delta=1e-3)