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)
def test_energy_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'))
self.assertAlmostEqual(log.load_energy(),
-310896203.5432524,
delta=1e-7)
log = QChemLog(os.path.join(self.data_path, 'co.out'))
self.assertAlmostEqual(log.load_energy(),
-297402545.0217114,
delta=1e-7)
log = QChemLog(os.path.join(self.data_path, 'CH4_sp.out'))
self.assertAlmostEqual(log.load_energy(),
-106356735.53661588,
delta=1e-7)