def setUp(self): os.environ["PATH"] = os.path.expandvars( "$AUTOTST/test/bin:") + os.environ["PATH"] rxn = Reaction(label='C+[O]O_[CH3]+OO') ts = rxn.ts["forward"][0] ts.get_molecules() self.gaussian = Gaussian(conformer=ts)
def setUp(self): os.environ["PATH"] = os.path.expandvars( "$AUTOTST/test/bin:") + os.environ["PATH"] self.reaction = Reaction("CC+[O]O_[CH2]C+OO") self.calculator = Gaussian( directory=os.path.expandvars("$AUTOTST/test")) self.job = Job(reaction=self.reaction, calculator=self.calculator, partition="test")
def setUp(self): os.environ["PATH"] = os.path.expandvars( "$AUTOTST/test/bin:") + os.environ["PATH"] os.environ["TEST_STATUS"] = "None" self.reaction = Reaction("CC+[O]O_[CH2]C+OO") self.calculator = Gaussian( directory=os.path.expandvars("$AUTOTST/test")) self.job = Job(reaction=self.reaction, calculator=self.calculator, partition="test", username="******", exclude="test", account="test") self.job2 = Job(reaction=self.reaction, calculator=self.calculator, partition="test", username="******", exclude="test", account=["test"])
def test_conformer_calc(self): autotst_gaussian_confomer = Gaussian(conformer=Conformer( smiles='CCC')).get_conformer_calc() calc_dict = autotst_gaussian_confomer.todict() self.assertIsInstance(autotst_gaussian_confomer, ASEGaussian) self.assertIsInstance(calc_dict, dict)
def setUp(self): rxn = Reaction(label='C+[O]O_[CH3]+OO') ts = rxn.ts["forward"][0] ts.get_molecules() self.gaussian = Gaussian(conformer=ts)
class TestGaussian(unittest.TestCase): def setUp(self): rxn = Reaction(label='C+[O]O_[CH3]+OO') ts = rxn.ts["forward"][0] ts.get_molecules() self.gaussian = Gaussian(conformer=ts) def test_rotor_calc(self): autotst_gaussian_rotor = self.gaussian.get_rotor_calc() calc_dict = autotst_gaussian_rotor.todict() self.assertIsInstance(autotst_gaussian_rotor, ASEGaussian) self.assertIsInstance(calc_dict, dict) """ default_settings = { "method": "m062x", "basis": "cc-pVTZ", "mem": "5GB", "nprocshared": 20, } default_settings['multiplicity'] = self.assertDictEqual(calc_dict,default_settings) """ def test_conformer_calc(self): autotst_gaussian_confomer = Gaussian(conformer=Conformer( smiles='CCC')).get_conformer_calc() calc_dict = autotst_gaussian_confomer.todict() self.assertIsInstance(autotst_gaussian_confomer, ASEGaussian) self.assertIsInstance(calc_dict, dict) #self.assertEqual(calc_dict['extra'],"opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) scf=(maxcycle=900)") def test_shell_calc(self): autotst_gaussian_shell = self.gaussian.get_shell_calc() calc_dict = autotst_gaussian_shell.todict() self.assertIsInstance(autotst_gaussian_shell, ASEGaussian) self.assertIsInstance(calc_dict, dict) def test_center_calc(self): autotst_gaussian_center = self.gaussian.get_center_calc() calc_dict = autotst_gaussian_center.todict() self.assertIsInstance(autotst_gaussian_center, ASEGaussian) self.assertIsInstance(calc_dict, dict) def test_overall_calc(self): autotst_gaussian_overall = self.gaussian.get_overall_calc() calc_dict = autotst_gaussian_overall.todict() self.assertIsInstance(autotst_gaussian_overall, ASEGaussian) self.assertIsInstance(calc_dict, dict) def test_irc_calc(self): autotst_gaussian_irc = self.gaussian.get_irc_calc() calc_dict = autotst_gaussian_irc.todict() self.assertIsInstance(autotst_gaussian_irc, ASEGaussian) self.assertIsInstance(calc_dict, dict) def tearDown(self): if os.path.exists( os.path.expandvars("$AUTOTST/autotst/calculator/ts")): shutil.rmtree(os.path.expandvars("$AUTOTST/autotst/calculator/ts")) if os.path.exists( os.path.expandvars("$AUTOTST/autotst/calculator/species")): shutil.rmtree( os.path.expandvars("$AUTOTST/autotst/calculator/species"))