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Update test_qchem_recipes.py
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Andrew-S-Rosen authored Jan 25, 2024
1 parent d8812ff commit ed59021
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions tests/core/recipes/qchem_recipes/test_qchem_recipes.py
Original file line number Diff line number Diff line change
Expand Up @@ -327,12 +327,12 @@ def test_freq_job_v1(monkeypatch, tmp_path, test_atoms):
assert output["results"]["energy"] == pytest.approx(-605.6859554019 * units.Hartree)
assert output["results"].get("hessian") is not None
assert output["results"]["enthalpy"] == pytest.approx(
output["results"]["taskdoc"]["output"]["total_enthalpy"]
output["results"]["taskdoc"]["output"]["enthalpy"]
* (units.kcal / units.mol)
)
assert (
output["results"]["entropy"]
== output["results"]["taskdoc"]["output"]["total_entropy"]
== output["results"]["taskdoc"]["output"]["entropy"]
* 0.001
* units.kcal
/ units.mol
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