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_init(self):
test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
test_DictSet = QChemDictSet(
molecule=test_molecule,
job_type="opt",
basis_set="6-31G*",
scf_algorithm="diis",
)
self.assertEqual(
test_DictSet.rem,
{
"job_type": "opt",
"gen_scfman": "true",
"basis": "6-31g*",
"max_scf_cycles": "200",
"method": "wb97xv",
"scf_algorithm": "diis",
"xc_grid": "3",
"geom_opt_max_cycles": "200",
"symmetry": "false",
"sym_ignore": "true",
"resp_charges": "true",
},
)
self.assertEqual(test_DictSet.pcm, {})
self.assertEqual(test_DictSet.solvent, {})
self.assertEqual(test_DictSet.smx, {})
self.assertEqual(test_DictSet.molecule, test_molecule)
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",
"thresh": "14",
"s2thresh": "16",
"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_double_solvation(self):
test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
raised_error = False
dict_set = None
try:
dict_set = QChemDictSet(
molecule=test_molecule,
job_type="opt",
basis_set="6-31g*",
scf_algorithm="diis",
dft_rung=1,
pcm_dielectric=10.0,
smd_solvent="water",
max_scf_cycles=35,
)
except ValueError:
raised_error = True
self.assertTrue(raised_error)
self.assertEqual(dict_set, None)
def test_full_init(self):
test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
test_DictSet = QChemDictSet(
molecule=test_molecule,
job_type="opt",
basis_set="6-31g*",
scf_algorithm="diis",
dft_rung=1,
pcm_dielectric=10.0,
max_scf_cycles=35,
)
self.assertEqual(
test_DictSet.rem,
{
"job_type": "opt",
"gen_scfman": "true",
"basis": "6-31g*",
"max_scf_cycles": "35",
"method": "b3lyp",
"geom_opt_max_cycles": "200",
"scf_algorithm": "diis",
"xc_grid": "3",
"solvent_method": "pcm",
"symmetry": "false",
"sym_ignore": "true",
"resp_charges": "true",
},
)
self.assertEqual(
test_DictSet.pcm,
{
"heavypoints": "194",
"hpoints": "194",
"radii": "uff",
"theory": "cpcm",
"vdwscale": "1.1",
},
)
self.assertEqual(test_DictSet.solvent, {"dielectric": 10.0})
self.assertEqual(test_DictSet.molecule, test_molecule)
test_DictSet = QChemDictSet(
molecule=test_molecule,
job_type="opt",
basis_set="6-31g*",
scf_algorithm="diis",
dft_rung=1,
smd_solvent="water",
max_scf_cycles=35,
)
self.assertEqual(
test_DictSet.rem,
{
"job_type": "opt",
"gen_scfman": "true",
"basis": "6-31g*",
"max_scf_cycles": "35",
"method": "b3lyp",
"geom_opt_max_cycles": "200",
"scf_algorithm": "diis",
"xc_grid": "3",
"solvent_method": "smd",
"ideriv": "1",
"symmetry": "false",
"sym_ignore": "true",
"resp_charges": "true",
},
)
self.assertEqual(test_DictSet.smx, {"solvent": "water"})
