diff --git a/qcelemental/tests/test_molecule.py b/qcelemental/tests/test_molecule.py index 3b86c638..46d7ceda 100644 --- a/qcelemental/tests/test_molecule.py +++ b/qcelemental/tests/test_molecule.py @@ -932,7 +932,7 @@ def test_frag_multiplicity_types_errors(mult_in, validate, error): ("4He 0 0 0", {}, "He", {"He": 1}, _one_helium_mass, 2, 0.0), ("5He4 0 0 0", {}, "He", {"He": 1}, 5.012057, 2, 0.0), # suffix-4 is label ("He@3.14 0 0 0", {}, "He", {"He": 1}, 3.14, 2, 0.0), - ] + ], ) def test_molecular_weight(mol_string, args, formula, formula_dict, molecular_weight, nelec, nre): mol = Molecule.from_data(mol_string)