pfd.entrypoint package

Submodules

pfd.entrypoint.args module

pfd.entrypoint.args.aimd_args()

pfd.entrypoint.args.bohrium_conf_args()

pfd.entrypoint.args.caly_args()

pfd.entrypoint.args.conf_args()

pfd.entrypoint.args.conf_gen_args()

pfd.entrypoint.args.conf_generation_args()

pfd.entrypoint.args.default_step_config_args()

pfd.entrypoint.args.dflow_conf_args()

pfd.entrypoint.args.explore_args()

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

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

pfd.entrypoint.args.infer_args()

pfd.entrypoint.args.input_args()

The input parameters and artifacts of PFD workflow

pfd.entrypoint.args.label_args()

pfd.entrypoint.args.lmp_args()

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

pfd.entrypoint.args.normalize(data)

pfd.entrypoint.args.normalize_infer_args(data)

pfd.entrypoint.args.normalize_pert_gen(data)

pfd.entrypoint.args.pert_gen()

pfd.entrypoint.args.pfd_step_config_args(default_config)

pfd.entrypoint.args.run_expl_caly_conf_args()

pfd.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}})

pfd.entrypoint.args.task_args()

pfd.entrypoint.args.task_finetune()

pfd.entrypoint.args.train_args(run_train)

pfd.entrypoint.args.training_args()

pfd.entrypoint.args.variant_conv()

pfd.entrypoint.args.variant_conv_filter()

pfd.entrypoint.args.variant_explore()

pfd.entrypoint.args.variant_fp()

pfd.entrypoint.args.variant_frame_selector()

pfd.entrypoint.args.variant_infer()

pfd.entrypoint.args.variant_task()

pfd.entrypoint.args.variant_train()

pfd.entrypoint.args.wf_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}})

pfd.entrypoint.common module

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

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

pfd.entrypoint.common.global_config_workflow(wf_config)

pfd.entrypoint.download module

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

pfd.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)

pfd.entrypoint.download.download_end_result(workflow_id, wf_config: Dict = {}, prefix: str | None = None)

pfd.entrypoint.main module

pfd.entrypoint.main.main()

pfd.entrypoint.main.main_parser() → ArgumentParser

PFD-kit commandline options argument parser.

Notes

This function is used by documentation.

Returns:

the argument parser

Return type:

argparse.ArgumentParser

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

PFD-kit 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

pfd.entrypoint.submit module

class pfd.entrypoint.submit.FlowGen(config: Dict, debug: bool = False, download_path: Path | str = PosixPath('.'))

Bases: object

property download_path

submit(reuse_step: List[ArgoStep] | None = None, no_submission: bool = False, only_submit: bool = True)

property wf_type

pfd.entrypoint.submit.fold_keys(all_step_keys)

pfd.entrypoint.submit.get_conf_filters(config)

pfd.entrypoint.submit.get_conf_filters_conv(config)

pfd.entrypoint.submit.get_resubmit_keys(wf, unsuccessful_step_keys: bool = False)

pfd.entrypoint.submit.get_superop(key)

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

pfd.entrypoint.submit.make_data_gen_op(fp_style: str = 'vasp', 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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, pert_gen_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, upload_python_packages: List[PathLike] | None = None)

Creates a DataGen operation.

Parameters:

• fp_style (str) – The style of the force field calculation (default is “vasp”).

• prep_fp_config (dict) – Configuration for preparing the force field calculation.

• run_fp_config (dict) – Configuration for running the force field calculation.

• pert_gen_config (dict) – Configuration for perturbation generation.

• collect_data_config (dict) – Configuration for data collection.

• upload_python_packages (Optional[List[os.PathLike]]) – List of Python packages to upload.

Returns:

An instance of the DataGen class.

Return type:

DataGen

pfd.entrypoint.submit.make_dist_op(teacher_model_style: str = 'dp', model_style: str = 'dp', explore_style: str = 'lmp', prep_lmp_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, run_lmp_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, 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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, scheduler_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, pert_gen_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, inference_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, model_test_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, upload_python_packages: List[PathLike] | None = None)

Make a super OP template for distillation process

pfd.entrypoint.submit.make_ft_op(fp_style: str = 'vasp', train_style: str = 'dp', explore_style: str = 'lmp', pert_gen_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, 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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', '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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, scheduler_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, collect_data_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, select_confs_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, inference_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': 'registry.dp.tech/dptech/deepmd-kit:v3.0.0a1-2024Q1', 'retry_on_transient_error': None, 'timeout': None, 'timeout_as_transient_error': False}}, upload_python_packages: List[PathLike] | None = None, init_training: bool = True, skip_aimd: bool = True)

pfd.entrypoint.submit.resubmit_workflow(wf_config, wfid, list_steps=False, reuse=None, fold=False, unsuccessful_step_keys: bool = False, **kwargs)

pfd.entrypoint.submit.successful_step_keys(wf, unsuccessful_step_keys: bool = False)

Module contents