Function execute_case

cpp_core/src/module_impl.cpp:354–4335

}

py::dict execute_case(const py::dict &request) {
  const auto execute_case_wall_start = std::chrono::steady_clock::now();
  py::dict run_meta;
  run_meta["backend"] = "cpp_core";
  run_meta["cpp_core_version"] = "0.1.0";

  std::string mode = "unknown";
  try {
    if (!request.contains("mode")) {
      return make_error_result(
          "INPUT_INVALID", "PREPARE", "mode is required", run_meta, "other", 0);
    }
    mode = py::cast<std::string>(request["mode"]);
    run_meta["mode"] = mode;

    std::optional<int> omp_threads_resources;
    if (request.contains("resources") && py::isinstance<py::dict>(request["resources"])) {
      const py::dict resources = py::cast<py::dict>(request["resources"]);
      omp_threads_resources = parse_optional_positive_int_dict_entry(
          resources, "omp_num_threads", "request.resources");
    }
    std::optional<int> omp_threads_runtime_policy;
    if (request.contains("runtime_policy") && py::isinstance<py::dict>(request["runtime_policy"])) {
      const py::dict runtime_policy = py::cast<py::dict>(request["runtime_policy"]);
      omp_threads_runtime_policy = parse_optional_positive_int_dict_entry(
          runtime_policy, "omp_num_threads", "request.runtime_policy");
    }
    const std::optional<int> omp_threads_env = parse_optional_positive_int_env("OMP_NUM_THREADS");

    int omp_threads_target = 1;
    std::string omp_threads_source = "default";
    if (omp_threads_resources.has_value()) {
      omp_threads_target = *omp_threads_resources;
      omp_threads_source = "resources";
    } else if (omp_threads_runtime_policy.has_value()) {
      omp_threads_target = *omp_threads_runtime_policy;
      omp_threads_source = "runtime_policy";
    } else if (omp_threads_env.has_value()) {
      omp_threads_target = *omp_threads_env;
      omp_threads_source = "env";
    }

#ifdef MaterialDFT_HAS_OPENMP
    omp_set_num_threads(omp_threads_target);
    const int omp_threads_actual = std::max(1, omp_get_max_threads());
#else
    const int omp_threads_actual = 1;
#endif
    run_meta["omp_num_threads_requested"] = omp_threads_target;
    run_meta["omp_num_threads_source"] = omp_threads_source;
    run_meta["omp_num_threads_actual"] = omp_threads_actual;

    if (mode == "relax") {
      return execute_relax_case(
          request,
          run_meta,
          [](const py::dict& step_request) { return execute_case(step_request); });
    }