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])