f8062bf64da0bdf4f3dea6c330fe20ec845c9907,qcengine/programs/tests/test_programs.py,,test_psi4_task,#,30

Before Change

@testing.using_psi4
def test_psi4_task():
    json_data = copy.deepcopy(_base_json)
    json_data["molecule"] = qcng.get_molecule("water")
    json_data["driver"] = "energy"
    json_data["model"] = {"method": "SCF", "basis": "sto-3g"}
    json_data["keywords"] = {"scf_type": "df"}

    ret = qcng.compute(json_data, "psi4", raise_error=True, return_dict=True)

    assert ret["driver"] == "energy"

After Change

@testing.using_psi4
def test_psi4_task():
    input_data = {
        "molecule": qcng.get_molecule("water"),
        "driver": "energy",
        "model": {
            "method": "SCF",
            "basis": "sto-3g"
        },
        "keywords": {
            "scf_type": "df"
        }
    }

    ret = qcng.compute(input_data, "psi4", raise_error=True, return_dict=True)

    assert ret["driver"] == "energy"

Instances