def test_user_can_calculate_eeq_atomic_charges(): with tempfile.NamedTemporaryFile(mode="w+", encoding="utf-8") as f: f.write("$coord" + s) f.write("0 0 0 li" + s) f.write("0 0 2 h" + s) f.write("0 0 4 h" + s) f.write("$end") f.flush() fileObject = open(f.name, "r+") atoms = ksr.read(fileObject) molecule = Molecule(symbols=atoms) eeq = molecule.get_eeq(charge=0) want = [0.51925854, -0.35007273, -0.16918582] difference = sum([a - b for a, b in zip(want, eeq)]) assert difference < 1e-6