5928cb36cc84496ff3521e41b24dd2e15c7f13ba,qcengine/programs/intf_dftd3/runner.py,,run_dftd3,#Any#Any#Any#,47

Before Change

    opts = {}

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

After Change

    except Exception as exc:
        import traceback
        jobrec["success"] = False
        jobrec["error"] = {
            "error_type": type(exc).__name__,
            "error_message": "".join(traceback.format_exception(*sys.exc_info())),
        }
        raise exc

    jobrec["success"] = True
    jobrec["qcvars"]["CURRENT ENERGY"] = copy.deepcopy(jobrec["qcvars"]["DISPERSION CORRECTION ENERGY"])

Instances