df34480652b4a065228ed333f48b09aae4c43179,qcengine/programs/psi4.py,Psi4Executor,compute,#Psi4Executor#Any#Any#,53

Before Change

            return Result(**output_data)
        else:
            return FailedOperation(
                success=output_data.pop("success", False), error=output_data.pop("error"), input_data=output_data)

After Change

                raise ResourceError(error_message)
            elif "SIGSEV" in error_message:
                raise RandomError(error_message)
            elif "TypeError: set_global_option" in error_message:
                raise InputError(error_message)
            elif "RHF reference is only for singlets" in error_message:
                raise InputError(error_message)
            else:
                raise UnknownError(error_message)

        // Move several pieces up a level
        output_data["provenance"]["memory"] = round(output_data.pop("memory") / (1024**3), 3)  // Move back to GB
        output_data["provenance"]["nthreads"] = output_data.pop("nthreads")

Instances