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Update test_molecule.py
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loriab authored Dec 18, 2024
1 parent 7fc25ba commit 2329a5e
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion qcelemental/tests/test_molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
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