8e06c0870f27b4959cc2627a4a9e6ad14c0d5d40,qcengine/programs/dftd3/runner.py,,run_json,#Any#,63

Before Change

    // pp.pprint(jobrec)

    // This is currently a forced override
    if jobrec["schema_name"] not in ["qc_schema_input", "qcschema_input"]:
        raise KeyError(fSchema name of "{jobrec["schema_name"]}" not understood.)

    if jobrec["schema_version"] != 1:
        raise KeyError(fSchema version of "{jobrec["schema_version"]}" not understood.)

    jobrec["provenance"] = provenance_stamp(sys._getframe().f_code.co_name + "." + __name__)

After Change

    // }

    if jobrec["driver"].derint() > 1:
        jobrec["success"] = False
        jobrec["error"] = {
            "error_type": "ValueError",
            "error_message": DFTD3 produces max gradient, not {jobrec["driver"]}

Instances