76d930ec1fe1e18300c835ddf938afd943d4ad05,qcengine/programs/dftd3.py,DFTD3Harness,compute,#DFTD3Harness#Any#Any#,65

Before Change

        self.found(raise_error=True)

        // Set up the job
        input_data = input_data.copy().dict()
        input_data["success"] = False

        output_data = run_json(input_data)

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

After Change

        success, dexe = self.execute(job_inputs)

        if success:
            dexe["outfiles"]["stdout"] = dexe["stdout"]
            dexe["outfiles"]["stderr"] = dexe["stderr"]
            output_model = self.parse_output(dexe["outfiles"], input_model)

        else:
            output_model = input_model
            output_model["error"] = {"error_type": "execution_error", "error_message": dexe["stderr"]}

        return output_model

    def execute(self,
                inputs: Dict[str, Any],

Instances