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"))