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 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 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 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__),'files','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)