Method execute

src/materialdft/backends/cpp_core.py:1734–1804

(self, spec: SimulationSpec, paths: RunPaths)

        }

    def execute(self, spec: SimulationSpec, paths: RunPaths) -> BackendRunResult:
        module = self._ensure_module()
        with _temporary_env("MaterialDFT_OSZICAR_PATH", str(paths.artifacts_dir / "OSZICAR")):
            if spec.mode == "relax":
                payload = self._execute_relax(module, spec)
            else:
                input_obj = copy.deepcopy(spec.input)
                settings = input_obj.get("settings")
                if isinstance(settings, dict):
                    if not _settings_has_key_case_insensitive(settings, "ediff"):
                        settings["ediff"] = VASP_DEFAULT_EDIFF
                    self._apply_gate_min_nelm(spec, settings)
                    settings["return_density"] = True
                potential_overrides = self._build_potential_overrides(spec)
                request = {
                    "case_id": spec.case_id,
                    "mode": spec.mode,
                    "input": input_obj,
                    "resources": spec.resources,
                    "runtime_policy": spec.runtime_policy,
                }
                request = self._apply_potential_overrides(spec, request, potential_overrides)
                payload = self._invoke_cpp_with_symmetry(module, request)

        output = payload.get("output")
        if not isinstance(output, dict):
            raise BackendExecutionError("cpp_core payload missing output object", "RUNTIME_ERROR", "POSTPROCESS")
        self._convert_stress_to_vasp_convention(output)

        diagnostics = payload.get("diagnostics")
        if not isinstance(diagnostics, dict):
            diagnostics = {}
        diagnostics = self._normalize_diagnostics(spec.mode, output, diagnostics)

        run_meta = payload.get("run_meta")
        if not isinstance(run_meta, dict):
            run_meta = {}
        spec_settings = self._input_obj(spec).get("settings")
        if isinstance(spec_settings, dict):
            run_meta.setdefault("isym", self._parse_isym(spec_settings))
        run_meta.setdefault("backend", self.name)
        run_meta.setdefault("case_id", spec.case_id)
        if self._compute_stress_requested(spec):
            self._mark_missing_requested_stress_error(output, diagnostics, run_meta)

        files: dict[str, Any] = {}
        if output.get("scf_truncated_before_diagonalization", False):
            files = write_truncated_paw_json_outputs(
                run_dir=paths.run_dir,
                artifacts_dir=paths.artifacts_dir,
                output=output,
            )
        else:
            files = write_vasp_like_outputs(
                run_dir=paths.run_dir,
                artifacts_dir=paths.artifacts_dir,
                spec_input=spec.input,
                output=output,