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

Before Change

        dftd3_driver(jobrec)
    except Exception as err:
        jobrec["success"] = False
        jobrec["error"] += repr(err)
        raise RuntimeError(err) from err
    else:
        jobrec["success"] = True
        jobrec["qcvars"]["CURRENT ENERGY"] = copy.deepcopy(jobrec["qcvars"]["DISPERSION CORRECTION ENERGY"])

After Change

    opts["dashcoeff_supplement"] = dashcoeff_supplement

    jobrec.update(qcel.molparse.to_schema(molrec, dtype=1))  // --> jobrec["molecule"] =
    jobrec["model"] = {
        "method": name_hint,
        "basis": "(auto)",
    }
    _, jobrec["driver"] = parse_dertype(ptype, max_derivative=1)
    jobrec["options"] = opts
    //jobrec["options"] = copy.deepcopy(options)

    try:
        dftd3_driver(jobrec)
    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