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
