High-Accuracy Evaluation
- alomancy.high_accuracy_evaluation.dft.qe_remote_submitter.qe_remote_submitter(remote_info: RemoteInfo, base_name: str, input_atoms_list: list[Atoms], function: Callable | None = None, batch: int = 0, function_kwargs: dict[str, Any] | None = None) None[source]
- alomancy.high_accuracy_evaluation.dft.run_qe.create_espresso_profile(para_info_dict: dict, npool: int, pwx_path: str, pp_path: str, ndiag: int | None = None, ntg: int | None = None) EspressoProfile[source]
- alomancy.high_accuracy_evaluation.dft.run_qe.create_qe_calc_object(atoms: Atoms, high_accuracy_eval_job_dict: dict, out_dir: str) Espresso[source]
- alomancy.high_accuracy_evaluation.dft.run_qe.find_optimal_npool(ranks_per_system: int, total_kpoints: int, ranks_per_node: int | None = None, min_ranks_per_pool: int = 4) int[source]
- alomancy.high_accuracy_evaluation.dft.run_qe.generate_kpts(cell: ndarray, periodic_3d: bool = True, kspacing: float = 0.1) ndarray[source]
- alomancy.high_accuracy_evaluation.dft.run_qe.get_qe_input_data(calculation_type: str, qe_input_kwargs: dict) dict[source]