8346a1c2dcb34969eda1209e4010b4a71c2bcd73,qcengine/tests/test_compute.py,,test_psi4_ref_switch,#,42

Before Change

@addons.using_psi4
def test_psi4_ref_switch():
    json_data = copy.deepcopy(_base_json)
    json_data["molecule"] = dc.get_molecule("lithium")
    json_data["driver"] = "energy"
    json_data["model"] = {"method": "SCF", "basis": "sto-3g"}
    json_data["keywords"] = {"scf_type": "df"}
    json_data["return_output"] = False

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

After Change

    assert ret.success is True
    assert ret.properties.calcinfo_nalpha == 2
    assert ret.properties.calcinfo_nbeta == 1


@addons.using_rdkit
def test_rdkit_task():

Instances