def test_write_input_from_io_set_diff_mol(self):
ft = WriteInputFromIOSet(molecule=self.opt_mol,
qchem_input_set="OptSet")
ft.run_task({})
test_dict = QCInput.from_file("mol.qin").as_dict()
for k, v in self.opt_mol_ref_in.as_dict().items():
self.assertEqual(v, test_dict[k])
def test_write_input_from_io_set_write_dir(self):
ft = WriteInputFromIOSet(molecule=self.co_mol,
qchem_input_set="OptSet",
write_to_dir=module_dir)
ft.run_task({})
test_dict = QCInput.from_file(os.path.join(module_dir,
"mol.qin")).as_dict()
for k, v in self.co_opt_ref_in.as_dict().items():
self.assertEqual(v, test_dict[k])
def test_write_input_from_io_custom_smd(self):
ft = WriteInputFromIOSet(molecule=self.opt_mol,
qchem_input_set="OptSet",
qchem_input_params={
"smd_solvent":
"custom",
"custom_smd":
"90.00,1.415,0.00,0.735,20.2,0.00,0.00"
})
ft.run_task({})
test_dict = QCInput.from_file("mol.qin").as_dict()
for k, v in self.opt_mol_smd_ref_in.as_dict().items():
self.assertEqual(v, test_dict[k])
with open("solvent_data") as sd:
lines = sd.readlines()
self.assertEqual(lines[0], "90.00,1.415,0.00,0.735,20.2,0.00,0.00")
os.remove("solvent_data")
def test_write_input_from_io_set(self):
ft = WriteInputFromIOSet({"molecule": self.co_mol, "qchem_input_set": "OptSet"})
ft.run_task({})
test_dict = QCInput.from_file("mol.qin").as_dict()
for k, v in self.co_opt_ref_in.as_dict().items():
self.assertEqual(v, test_dict[k])