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 test_optimize(): pk = Psikit() pk.read_from_smiles("C") energy = pk.optimize() assert pytest.approx(-40.20171733, 0.000000005) == energy