dpgen2.entrypoint package

Submodules

dpgen2.entrypoint.download module

dpgen2.entrypoint.download.download(workflow_id, wf_config: Optional[Dict] = {}, wf_keys: Optional[List] = None, prefix: Optional[str] = None)[source]

dpgen2.entrypoint.main module

dpgen2.entrypoint.main.main()[source]
dpgen2.entrypoint.main.main_parser() ArgumentParser[source]

DPGEN2 commandline options argument parser.

Returns
argparse.ArgumentParser

the argument parser

Notes

This function is used by documentation.

dpgen2.entrypoint.main.parse_args(args: Optional[List[str]] = None)[source]

DPGEN2 commandline options argument parsing.

Parameters
args: List[str]

list of command line arguments, main purpose is testing default option None takes arguments from sys.argv

dpgen2.entrypoint.showkey module

dpgen2.entrypoint.showkey.showkey(wf_id, wf_config)[source]

dpgen2.entrypoint.status module

dpgen2.entrypoint.status.status(workflow_id, wf_config: Optional[Dict] = {})[source]

dpgen2.entrypoint.submit module

dpgen2.entrypoint.submit.expand_idx(in_list)[source]
dpgen2.entrypoint.submit.expand_sys_str(root_dir: Union[str, Path]) List[str][source]
dpgen2.entrypoint.submit.get_kspacing_kgamma_from_incar(fname)[source]
dpgen2.entrypoint.submit.get_resubmit_keys(wf)[source]
dpgen2.entrypoint.submit.make_concurrent_learning_op(train_style: str = 'dp', explore_style: str = 'lmp', fp_style: str = 'vasp', prep_train_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, run_train_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, prep_explore_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, run_explore_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, prep_fp_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, run_fp_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, select_confs_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, collect_data_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, cl_step_config: dict = {'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, upload_python_packages: Optional[List[PathLike]] = None)[source]
dpgen2.entrypoint.submit.make_conf_list(conf_list, type_map, fmt='vasp/poscar')[source]
dpgen2.entrypoint.submit.make_naive_exploration_scheduler(config, old_style=False)[source]
dpgen2.entrypoint.submit.print_list_steps(steps)[source]
dpgen2.entrypoint.submit.resubmit_concurrent_learning(wf_config, wfid, list_steps=False, reuse=None, old_style=False)[source]
dpgen2.entrypoint.submit.submit_concurrent_learning(wf_config, reuse_step=None, old_style=False)[source]
dpgen2.entrypoint.submit.successful_step_keys(wf)[source]
dpgen2.entrypoint.submit.wf_global_workflow(wf_config)[source]
dpgen2.entrypoint.submit.workflow_concurrent_learning(config: Dict, old_style: bool = False)[source]

dpgen2.entrypoint.submit_args module

dpgen2.entrypoint.submit_args.default_step_config_args()[source]
dpgen2.entrypoint.submit_args.dflow_conf_args()[source]
dpgen2.entrypoint.submit_args.dp_train_args()[source]
dpgen2.entrypoint.submit_args.dpgen_step_config_args(default_config)[source]
dpgen2.entrypoint.submit_args.gen_doc(*, make_anchor=True, make_link=True, **kwargs)[source]
dpgen2.entrypoint.submit_args.input_args()[source]
dpgen2.entrypoint.submit_args.lebesgue_conf_args()[source]
dpgen2.entrypoint.submit_args.lmp_args()[source]
dpgen2.entrypoint.submit_args.normalize(data)[source]
dpgen2.entrypoint.submit_args.submit_args(default_step_config={'continue_on_failed': False, 'continue_on_num_success': None, 'continue_on_success_ratio': None, 'executor': None, 'parallelism': None, 'template_config': {'envs': None, 'image': 'dptechnology/dpgen2:latest', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}})[source]
dpgen2.entrypoint.submit_args.variant_explore()[source]
dpgen2.entrypoint.submit_args.variant_fp()[source]
dpgen2.entrypoint.submit_args.variant_train()[source]
dpgen2.entrypoint.submit_args.vasp_args()[source]

dpgen2.entrypoint.watch module

dpgen2.entrypoint.watch.update_finished_steps(wf, finished_keys: Optional[List[str]] = None, download: Optional[bool] = False, watching_keys: Optional[List[str]] = None, prefix: Optional[str] = None)[source]
dpgen2.entrypoint.watch.watch(workflow_id, wf_config: Optional[Dict] = {}, watching_keys: Optional[List] = ['prep-run-train', 'prep-run-lmp', 'prep-run-fp', 'collect-data'], frequency: float = 600.0, download: Optional[bool] = False, prefix: Optional[str] = None)[source]