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