def calc_FOE(smi, idx):
pk = Psikit()
pk.read_from_smiles(smi)
pk.optimize()
print(f'H**O: {pk.H**O}, LUMO: {pk.LUMO}')
with open(f'./psikitout/{idx}.txt', 'w') as outf:
outf.write(f'{smi}\t{pk.H**O}\t{pk.LUMO}\n')
return (pk.H**O, pk.LUMO)
def resp_charges(smile, bset="hf/6-31g"):
# https://github.com/Mishima-syk/psikit
pk = Psikit.read_from_smiles(smiles_str=smile)
pk.energy()
pk.optimize(basis_sets=bset)
return pk.cal_resp_charges()
def test_mul1_energy():
pk = Psikit()
pk.read_from_smiles("CO")
energy = pk.energy(multiplicity=1)
assert pytest.approx(-115.0421871159, 0.000000005) == energy
def test_mul3_energy():
pk = Psikit()
pk.read_from_smiles("CO")
energy = pk.energy(multiplicity=4)
assert pytest.approx(-40.19996313, 0.000000005) == energy
def test_read_from_smiles():
pk = Psikit()
pk.read_from_smiles("C")
assert type(pk.mol) is rdkit.Chem.rdchem.Mol
def test_optimize():
pk = Psikit()
pk.read_from_smiles("C")
energy = pk.optimize()
assert pytest.approx(-40.20171733, 0.000000005) == energy
def test_energy_sto3g():
pk = Psikit()
pk.read_from_smiles("C")
energy = pk.energy(basis_sets="scf/sto-3g")
assert pytest.approx(-39.724747932, 0.000000005) == energy
def test_energy():
pk = Psikit()
pk.read_from_smiles("C")
energy = pk.energy()
assert pytest.approx(-40.19996313, 0.000000005) == energy