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

Before Change

        // Dispatch errors, PSIO Errors are not recoverable for future runs
        if output_data["success"] is False:

            if "PSIO Error" in output_data["error"]:
                raise ValueError(output_data["error"])

        // Move several pieces up a level
        if output_data["success"]:
            output_data["provenance"]["memory"] = round(output_data.pop("memory") / (1024**3), 3)  // Move back to GB
            output_data["provenance"]["nthreads"] = output_data.pop("nthreads")
            output_data["stdout"] = output_data.pop("raw_output", None)

After Change

        if output_data["success"] is False:
            error_message = output_data["error"]["error_message"]

            if "PSIO Error" in error_message:
                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")
        output_data["stdout"] = output_data.pop("raw_output", None)

Instances