def test_smd_write(self):
test_molecule = QCInput.from_file(
os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
dict_set = QChemDictSet(
molecule=test_molecule,
job_type="opt",
basis_set="6-31g*",
scf_algorithm="diis",
dft_rung=5,
smd_solvent="water",
max_scf_cycles=35,
)
dict_set.write("mol.qin")
test_dict = QCInput.from_file("mol.qin").as_dict()
rem = {
"job_type": "opt",
"basis": "6-31G*",
"max_scf_cycles": "35",
"method": "wb97mv",
"geom_opt_max_cycles": "200",
"gen_scfman": "true",
"scf_algorithm": "diis",
"xc_grid": "3",
"solvent_method": "smd",
"ideriv": "1",
"symmetry": "false",
"sym_ignore": "true",
"resp_charges": "true",
}
qc_input = QCInput(molecule=test_molecule,
rem=rem,
smx={"solvent": "water"})
for k, v in qc_input.as_dict().items():
self.assertEqual(v, test_dict[k])
os.remove("mol.qin")
def test_pcm_write(self):
test_molecule = QCInput.from_file(
os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
dict_set = QChemDictSet(
molecule=test_molecule,
job_type="opt",
basis_set="6-31g*",
scf_algorithm="diis",
dft_rung=5,
pcm_dielectric=10.0,
max_scf_cycles=35,
)
dict_set.write("mol.qin")
test_dict = QCInput.from_file("mol.qin").as_dict()
rem = {
"job_type": "opt",
"basis": "6-31G*",
"max_scf_cycles": "35",
"method": "wb97mv",
"geom_opt_max_cycles": "200",
"gen_scfman": "true",
"scf_algorithm": "diis",
"xc_grid": "3",
"solvent_method": "pcm",
"symmetry": "false",
"sym_ignore": "true",
"resp_charges": "true",
}
pcm = {
"heavypoints": "194",
"hpoints": "194",
"radii": "uff",
"theory": "cpcm",
"vdwscale": "1.1",
}
qc_input = QCInput(molecule=test_molecule,
rem=rem,
pcm=pcm,
solvent={"dielectric": "10.0"})
for k, v in qc_input.as_dict().items():
self.assertEqual(v, test_dict[k])
os.remove("mol.qin")
def test_custom_smd_write(self):
test_molecule = QCInput.from_file(
os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
dict_set = QChemDictSet(
molecule=test_molecule,
job_type='opt',
basis_set='6-31g*',
scf_algorithm='diis',
dft_rung=5,
smd_solvent="custom",
custom_smd="90.00,1.415,0.00,0.735,20.2,0.00,0.00",
max_scf_cycles=35)
dict_set.write("mol.qin")
test_dict = QCInput.from_file("mol.qin").as_dict()
rem = {
"job_type": "opt",
"basis": "6-31G*",
"max_scf_cycles": '35',
"method": "wb97mv",
"geom_opt_max_cycles": '200',
"gen_scfman": 'true',
"scf_algorithm": "diis",
"xc_grid": '3',
"solvent_method": "smd",
"ideriv": "1",
'symmetry': 'false',
'sym_ignore': 'true',
'resp_charges': 'true'
}
qc_input = QCInput(molecule=test_molecule,
rem=rem,
smx={"solvent": "other"})
for k, v in qc_input.as_dict().items():
self.assertEqual(v, test_dict[k])
os.remove("mol.qin")
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")
