Skip to content

Commit

Permalink
Update test_molecule.py
Browse files Browse the repository at this point in the history
  • Loading branch information
loriab authored Dec 18, 2024
1 parent 50aa137 commit 0d4bef8
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions qcelemental/tests/test_molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -919,7 +919,7 @@ def test_frag_multiplicity_types_errors(mult_in, validate, error):


@pytest.mark.parametrize(

Check failure

Code scanning / CodeQL

Syntax error Error test

Syntax Error (in Python 3).
"mol_string,args,formula,formula_dict,molecular_weight,nelec, nre",
"mol_string,args,formula,formula_dict,molecular_weight,nelec,nre",
[
("He 0 0 0", {}, "He", {"He": 1}, _one_helium_mass, 2, 0.0),
("He 0 0 0\n--\nHe 0 0 5", {}, "He2", {"He": 2}, 2 * _one_helium_mass, 4, 0.4233417684),
Expand All @@ -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
("[email protected] 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)
Expand Down

0 comments on commit 0d4bef8

Please sign in to comment.