b0ad8540b0aafd020da4d524399edf7fd58a35fe,qcengine/programs/molpro.py,MolproHarness,compute,#MolproHarness#Any#Any#,56

Before Change

        job_inputs = self.build_input(input_data, config)

        // Run Molpro
        exe_success, proc = execute(job_inputs["commands"],
                                    infiles=job_inputs["infiles"],
                                    outfiles=["dispatch.out", "dispatch.xml", "dispatch.wfu"],
                                    scratch_directory=job_inputs["scratch_directory"],
                                    timeout=None
                                    )

        // 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)

        // If execution succeeded, collect results
        result = self.parse_output(proc["outfiles"], input_data)
        return result

    // TODO Additional features

After Change

        // Run Molpro
        proc = self.execute(job_inputs)

        if isinstance(proc, FailedOperation):
            return proc
        else:
            // If execution succeeded, collect results
            result = self.parse_output(proc["outfiles"], input_data)
            return result

    def execute(self, inputs, extra_outfiles=None, extra_commands=None, scratch_name=None, timeout=None):

        if extra_outfiles is not None:
            outfiles = ["dispatch.out", "dispatch.xml", "dispatch.wfu"].extend(extra_outfiles)

Instances