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 = log.loadConformer(symfromlog=True)
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 testLoadNpropylModesFromQchemLog(self):
"""
Uses a Qchem log file for npropyl to test that its
molecular modes can be properly read.
"""
log = QchemLog(
os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out'))
conformer = log.loadConformer()
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, NonlinearRotor)
]) == 1)
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 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__),'files','npropyl.out'))
self.assertAlmostEqual(log.loadEnergy(), -310896203.5432524, 1e-5)
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','co.out'))
self.assertAlmostEqual(log.loadEnergy(), -297402545.0217114, 1e-5)
def testNumberOfAtomsFromQchemLog(self):
"""
Uses a Qchem log files to test that
number of atoms can be properly read.
"""
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','npropyl.out'))
self.assertEqual(log.getNumberOfAtoms(), 10)
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','co.out'))
self.assertEqual(log.getNumberOfAtoms(), 2)
def testSpinMultiplicityFromQchemLog(self):
"""
Uses a Qchem log file for npropyl to test that its
molecular degrees of freedom can be properly read.
"""
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','npropyl.out'))
conformer = log.loadConformer()
self.assertEqual(conformer.spinMultiplicity, 2)
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','co.out'))
conformer = log.loadConformer()
self.assertEqual(conformer.spinMultiplicity, 1)
def testLoadNpropylModesFromQchemLog(self):
"""
Uses a Qchem log file for npropyl to test that its
molecular modes can be properly read.
"""
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','npropyl.out'))
conformer = log.loadConformer()
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,NonlinearRotor)]) == 1)
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 testLoadVibrationsFromQchemLog(self):
"""
Uses a Qchem log files to test that
molecular energies can be properly read.
"""
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','npropyl.out'))
conformer = log.loadConformer()
self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 24)
self.assertEqual(conformer.modes[2]._frequencies.getValue()[5], 881.79)
log = QchemLog(os.path.join(os.path.dirname(__file__),'files','co.out'))
conformer = log.loadConformer()
self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 1)
self.assertEqual(conformer.modes[2]._frequencies.getValue(), 2253.16)
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 = 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 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 testNumberOfAtomsFromQchemLog(self):
"""
Uses a Qchem log files to test that
number of atoms can be properly read.
"""
log = QchemLog(
os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out'))
self.assertEqual(log.getNumberOfAtoms(), 10)
log = QchemLog(
os.path.join(os.path.dirname(__file__), 'data', 'co.out'))
self.assertEqual(log.getNumberOfAtoms(), 2)
def testSpinMultiplicityFromQchemLog(self):
"""
Uses a Qchem log file for npropyl to test that its
molecular degrees of freedom can be properly read.
"""
log = QchemLog(
os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out'))
conformer = log.loadConformer()
self.assertEqual(conformer.spinMultiplicity, 2)
log = QchemLog(
os.path.join(os.path.dirname(__file__), 'data', 'co.out'))
conformer = log.loadConformer()
self.assertEqual(conformer.spinMultiplicity, 1)
def testLoadVibrationsFromQchemLog(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'))
conformer = log.loadConformer()
self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 24)
self.assertEqual(conformer.modes[2]._frequencies.getValue()[5], 881.79)
log = QchemLog(
os.path.join(os.path.dirname(__file__), 'data', 'co.out'))
conformer = log.loadConformer()
self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 1)
self.assertEqual(conformer.modes[2]._frequencies.getValue(), 2253.16)