def test_spin_multiplicity_from_qchem_log(self):
"""
Uses QChem log files to test that
molecular degrees of freedom can be properly read.
"""
log = QChemLog(os.path.join(self.data_path, 'npropyl.out'))
conformer, unscaled_frequencies = log.load_conformer()
self.assertEqual(conformer.spin_multiplicity, 2)
log = QChemLog(os.path.join(self.data_path, 'co.out'))
conformer, unscaled_frequencies = log.load_conformer()
self.assertEqual(conformer.spin_multiplicity, 1)
def test_load_vibrations_from_qchem_log(self):
"""
Uses QChem log files to test that
molecular energies can be properly read.
"""
log = QChemLog(os.path.join(self.data_path, 'npropyl.out'))
conformer, unscaled_frequencies = log.load_conformer()
self.assertEqual(len(conformer.modes[2]._frequencies.value), 24)
self.assertEqual(conformer.modes[2]._frequencies.value[5], 881.79)
log = QChemLog(os.path.join(self.data_path, 'co.out'))
conformer, unscaled_frequencies = log.load_conformer()
self.assertEqual(len(conformer.modes[2]._frequencies.value), 1)
self.assertEqual(conformer.modes[2]._frequencies.value, 2253.16)
def test_load_co_modes_from_qchem_log(self):
"""
Uses a QChem log file for CO to test that its
molecular degrees of freedom can be properly read.
"""
log = QChemLog(os.path.join(self.data_path, 'co.out'))
conformer, unscaled_frequencies = log.load_conformer()
E0 = log.load_energy()
self.assertTrue(
len([
mode for mode in conformer.modes
if isinstance(mode, IdealGasTranslation)
]) == 1)
self.assertTrue(
len([
mode for mode in conformer.modes
if isinstance(mode, LinearRotor)
]) == 1)
self.assertTrue(
len([
mode for mode in conformer.modes
if isinstance(mode, NonlinearRotor)
]) == 0)
self.assertTrue(
len([
mode for mode in conformer.modes
if isinstance(mode, HarmonicOscillator)
]) == 1)
self.assertTrue(
len([
mode for mode in conformer.modes
if isinstance(mode, HinderedRotor)
]) == 0)