def testEnergyFromQChemLog(self):
"""
Uses a QChem log files to test that
molecular energies can be properly read.
"""
log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out'))
self.assertAlmostEqual(log.loadEnergy(), -310896203.5432524, 1e-5)
log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out'))
self.assertAlmostEqual(log.loadEnergy(), -297402545.0217114, 1e-5)
def testEnergyFromQChemLog(self):
"""
Uses a QChem log files to test that
molecular energies can be properly read.
"""
log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out'))
self.assertAlmostEqual(log.loadEnergy(), -310896203.5432524, delta=1e-5)
log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out'))
self.assertAlmostEqual(log.loadEnergy(), -297402545.0217114, delta=1e-5)
log = QChemLog(os.path.join(os.path.dirname(__file__),'data','CH4_sp_qchem.out'))
self.assertAlmostEqual(log.loadEnergy(), -106356735.53661588, delta=1e-5)
def testLoadCOModesFromQChemLog(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(os.path.dirname(__file__), 'data', 'co.out'))
conformer, unscaled_frequencies = log.loadConformer()
E0 = log.loadEnergy()
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 testLoadCOModesFromQChemLog(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(os.path.dirname(__file__),'data','co.out'))
conformer, unscaled_frequencies = log.loadConformer()
E0 = log.loadEnergy()
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)
