bea45cec0d37f6276fe5e0da4435bda6bf58d654,qcengine/programs/molpro.py,MolproHarness,execute,#MolproHarness#Any#Any#Any#Any#Any#,80

Before Change

                                    )

        // Determine whether the calculation succeeded
        output_data = {}
        if not exe_success:
            output_data["success"] = False
            output_data["error"] = {"error_type": "internal_error",
                                    "error_message": proc["stderr"]
                                    }
            return FailedOperation(
                success=output_data.pop("success", False), error=output_data.pop("error"), input_data=output_data)

        return proc

    // TODO Additional features

After Change

        // Determine whether the calculation succeeded
        if not exe_success:
            return UnknownError(proc["stderr"])

        return proc

    // TODO Additional features

Instances