5928cb36cc84496ff3521e41b24dd2e15c7f13ba,qcengine/programs/intf_dftd3/runner.py,,run_dftd3_from_arrays,#Any#Any#Any#Any#Any#Any#Any#,85

Before Change

    
    jobrec = {}
    jobrec["error"] = ""
    jobrec["success"] = None
    jobrec["return_output"] = True
    jobrec["provenance"] = provenance_stamp(sys._getframe().f_code.co_name + "." + __name__)

After Change

    opts["params_tweaks"] = param_tweaks
    opts["dashcoeff_supplement"] = dashcoeff_supplement

    jobrec.update(qcel.molparse.to_schema(molrec, dtype=1))  // --> jobrec["molecule"] =
    jobrec["model"] = {
        "method": name_hint,
        "basis": "(auto)",

Instances