8e06c0870f27b4959cc2627a4a9e6ad14c0d5d40,qcengine/programs/dftd3/runner.py,,dftd3_harvest,#Any#Any#,375

Before Change

        except NameError as exc:
            raise Dftd3Error("Unsuccessful gradient collection.") from exc

    qcvkey = jobrec["keywords"]["fctldash"].upper()

    // OLD WAY
    calcinfo = []
    if dftd3rec["dashlevel"] == "atmgr":

After Change

        except NameError as exc:
            raise Dftd3Error("Unsuccessful gradient collection.") from exc

    qcvkey = jobrec["extras"]["info"]["fctldash"].upper()

    // OLD WAY
    calcinfo = []
    if dftd3rec["dashlevel"] == "atmgr":

Instances