dpgen2.entrypoint package

Submodules

dpgen2.entrypoint.args module

dpgen2.entrypoint.args.bohrium_conf_args()

dpgen2.entrypoint.args.caly_args()

dpgen2.entrypoint.args.default_step_config_args()

dpgen2.entrypoint.args.dflow_conf_args()

dpgen2.entrypoint.args.diffcsp_args()

dpgen2.entrypoint.args.dp_dist_train_args()

dpgen2.entrypoint.args.dp_train_args()

dpgen2.entrypoint.args.dpgen_step_config_args(default_config)

dpgen2.entrypoint.args.fp_args(inputs, run)

dpgen2.entrypoint.args.gen_doc(*, make_anchor=True, make_link=True, **kwargs)

dpgen2.entrypoint.args.input_args()

dpgen2.entrypoint.args.lmp_args()

dpgen2.entrypoint.args.make_link(content, ref_key)

dpgen2.entrypoint.args.normalize(data)

dpgen2.entrypoint.args.run_diffcsp_args()

dpgen2.entrypoint.args.run_expl_caly_conf_args()

dpgen2.entrypoint.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}})

dpgen2.entrypoint.args.variant_conf()

dpgen2.entrypoint.args.variant_conv()

dpgen2.entrypoint.args.variant_explore()

dpgen2.entrypoint.args.variant_filter()

dpgen2.entrypoint.args.variant_fp()

dpgen2.entrypoint.args.variant_train()

dpgen2.entrypoint.common module

dpgen2.entrypoint.common.expand_idx(in_list) → List[int]

dpgen2.entrypoint.common.expand_sys_str(root_dir: str | Path) → List[str]

dpgen2.entrypoint.common.global_config_workflow(wf_config)

dpgen2.entrypoint.download module

dpgen2.entrypoint.download.download(workflow_id, wf_config: Dict | None = {}, wf_keys: List | None = None, prefix: str | None = None, chk_pnt: bool = False)

dpgen2.entrypoint.download.download_by_def(workflow_id, wf_config: Dict = {}, iterations: List[int] | None = None, step_defs: List[str] | None = None, prefix: str | None = None, chk_pnt: bool = False)

dpgen2.entrypoint.gui module

DP-GUI entrypoint.

dpgen2.entrypoint.gui.start_dpgui(*, port: int, bind_all: bool, **kwargs)

Host DP-GUI server.

Parameters:

portint

The port to serve DP-GUI on.

bind_allbool

Serve on all public interfaces. This will expose your DP-GUI instance to the network on both IPv4 and IPv6 (where available).

**kwargs

additional arguments

Raises:

ModuleNotFoundError

The dpgui package is not installed

dpgen2.entrypoint.main module

dpgen2.entrypoint.main.main()

dpgen2.entrypoint.main.main_parser() → ArgumentParser

DPGEN2 commandline options argument parser.

Returns:

argparse.ArgumentParser

the argument parser

Notes

This function is used by documentation.

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

DPGEN2 commandline options argument parsing.

Parameters:

argsList[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)

dpgen2.entrypoint.status module

dpgen2.entrypoint.status.status(workflow_id, wf_config: Dict | None = {})

dpgen2.entrypoint.submit module

dpgen2.entrypoint.submit.copy_scheduler_plans(scheduler_new, scheduler_old)

dpgen2.entrypoint.submit.get_conf_filters(config)

dpgen2.entrypoint.submit.get_kspacing_kgamma_from_incar(fname)

dpgen2.entrypoint.submit.get_resubmit_keys(wf)

dpgen2.entrypoint.submit.get_scheduler_ids(reuse_step)

dpgen2.entrypoint.submit.get_systems_from_data(data, data_prefix=None)

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: List[PathLike] | None = None, valid_data: S3Artifact | None = None, train_optional_files: List[str] | None = None, explore_config: dict | None = None)

dpgen2.entrypoint.submit.make_lmp_naive_exploration_scheduler(config)

dpgen2.entrypoint.submit.make_naive_exploration_scheduler(config)

dpgen2.entrypoint.submit.make_naive_exploration_scheduler_without_conf(config, explore_style)

dpgen2.entrypoint.submit.make_optional_parameter(mixed_type=False, finetune_mode='no')

dpgen2.entrypoint.submit.print_list_steps(steps)

dpgen2.entrypoint.submit.resubmit_concurrent_learning(wf_config, wfid, list_steps=False, reuse=None, replace_scheduler=False, fold=False)

dpgen2.entrypoint.submit.submit_concurrent_learning(wf_config, reuse_step: List[ArgoStep] | None = None, replace_scheduler: bool = False, no_submission: bool = False)

dpgen2.entrypoint.submit.update_reuse_step_scheduler(reuse_step, scheduler_new)

dpgen2.entrypoint.submit.workflow_concurrent_learning(config: Dict) → Step

dpgen2.entrypoint.watch module

dpgen2.entrypoint.watch.update_finished_steps(wf, finished_keys: List[str] | None = None, download: bool | None = False, watching_keys: List[str] | None = None, prefix: str | None = None, chk_pnt: bool = False)

dpgen2.entrypoint.watch.watch(workflow_id, wf_config: Dict | None = {}, watching_keys: List | None = ['prep-run-train', 'prep-run-explore', 'prep-run-fp', 'collect-data'], frequency: float = 600.0, download: bool = False, prefix: str | None = None, chk_pnt: bool = False)

dpgen2.entrypoint.workflow module

dpgen2.entrypoint.workflow.add_subparser_workflow_subcommand(subparsers, command: str)

dpgen2.entrypoint.workflow.execute_workflow_subcommand(command: str, wfid: str, wf_config: dict | None = {})