pfd package

Subpackages

• pfd.entrypoint package
  • Submodules
  • pfd.entrypoint.args module
    • aimd_args()
    • bohrium_conf_args()
    • caly_args()
    • conf_args()
    • conf_gen_args()
    • conf_generation_args()
    • default_step_config_args()
    • dflow_conf_args()
    • explore_args()
    • fp_args()
    • gen_doc()
    • infer_args()
    • input_args()
    • label_args()
    • lmp_args()
    • make_link()
    • normalize()
    • normalize_infer_args()
    • normalize_pert_gen()
    • pert_gen()
    • pfd_step_config_args()
    • run_expl_caly_conf_args()
    • submit_args()
    • task_args()
    • task_finetune()
    • train_args()
    • training_args()
    • variant_conv()
    • variant_conv_filter()
    • variant_explore()
    • variant_fp()
    • variant_frame_selector()
    • variant_infer()
    • variant_task()
    • variant_train()
    • wf_args()
  • pfd.entrypoint.common module
    • expand_idx()
    • expand_sys_str()
    • global_config_workflow()
  • pfd.entrypoint.download module
    • download()
    • download_by_def()
    • download_end_result()
  • pfd.entrypoint.main module
    • main()
    • main_parser()
    • parse_args()
  • pfd.entrypoint.submit module
    • FlowGen
      • FlowGen.download_path
      • FlowGen.submit()
      • FlowGen.wf_type
    • fold_keys()
    • get_conf_filters()
    • get_conf_filters_conv()
    • get_resubmit_keys()
    • get_superop()
    • get_systems_from_data()
    • make_data_gen_op()
    • make_dist_op()
    • make_ft_op()
    • resubmit_workflow()
    • successful_step_keys()
  • Module contents
• pfd.exploration package
  • Subpackages
    • pfd.exploration.converge package
      • Submodules
      • pfd.exploration.converge.check_conv module
      • pfd.exploration.converge.conf_filter_conv module
      • pfd.exploration.converge.energy_conv module
      • pfd.exploration.converge.energy_conv_filter module
      • pfd.exploration.converge.force_conv module
      • Module contents
    • pfd.exploration.inference package
      • Submodules
      • pfd.exploration.inference.eval_dp module
      • pfd.exploration.inference.eval_model module
      • pfd.exploration.inference.util module
      • Module contents
    • pfd.exploration.render package
      • Submodules
      • pfd.exploration.render.traj_render module
      • pfd.exploration.render.traj_render_lammps module
      • Module contents
    • pfd.exploration.scheduler package
      • Submodules
      • pfd.exploration.scheduler.sheduler module
      • Module contents
    • pfd.exploration.selector package
      • Submodules
      • pfd.exploration.selector.conf_filter module
      • pfd.exploration.selector.conf_selector module
      • pfd.exploration.selector.conf_selector_frame module
      • pfd.exploration.selector.distance_conf_filter module
      • pfd.exploration.selector.energy_select module
      • Module contents
    • pfd.exploration.task package
      • Subpackages
      • Submodules
      • pfd.exploration.task.caly_task_group module
      • pfd.exploration.task.conf_sampling_task_group module
      • pfd.exploration.task.customized_lmp_template_task_group module
      • pfd.exploration.task.gen_task_group module
      • pfd.exploration.task.lmp_template_task_group module
      • pfd.exploration.task.make_task_group_from_config module
      • pfd.exploration.task.npt_task_group module
      • pfd.exploration.task.stage module
      • pfd.exploration.task.task module
      • pfd.exploration.task.task_group module
      • Module contents
  • Module contents
• pfd.flow package
  • Submodules
  • pfd.flow.data_gen module
    • DataGen
      • DataGen.name
      • DataGen.pert_gen_op
      • DataGen.prep_run_fp_op
      • DataGen.collect_data_op
      • DataGen.pert_gen_step_config
      • DataGen.collect_data_config
      • DataGen.upload_python_packages
      • DataGen.input_artifacts
      • DataGen.input_parameters
      • DataGen.output_artifacts
      • DataGen.output_parameters
  • pfd.flow.distillation module
    • Distillation
      • Distillation.input_artifacts
      • Distillation.input_parameters
      • Distillation.output_artifacts
      • Distillation.output_parameters
  • pfd.flow.fine_tune module
    • FineTune
      • FineTune.input_artifacts
      • FineTune.input_parameters
      • FineTune.output_artifacts
      • FineTune.output_parameters
  • Module contents
• pfd.fp package
  • Module contents
• pfd.op package
  • Submodules
  • pfd.op.collect module
    • CollectData
      • CollectData.execute()
      • CollectData.get_input_sign()
      • CollectData.get_output_sign()
    • get_sys_fmt()
    • sample_sys()
  • pfd.op.converge module
    • EvalConv
      • EvalConv.execute()
      • EvalConv.get_input_sign()
      • EvalConv.get_output_sign()
  • pfd.op.inference module
    • InferenceOP
      • InferenceOP.execute()
      • InferenceOP.get_input_sign()
      • InferenceOP.get_output_sign()
  • pfd.op.model_test module
    • ModelTestOP
      • ModelTestOP.execute()
      • ModelTestOP.get_input_sign()
      • ModelTestOP.get_output_sign()
  • pfd.op.pert_gen module
    • PertGen
      • PertGen.execute()
      • PertGen.get_input_sign()
      • PertGen.get_output_sign()
  • pfd.op.select_confs module
    • SelectConfs
      • SelectConfs.execute()
      • SelectConfs.get_input_sign()
      • SelectConfs.get_output_sign()
      • SelectConfs.validate_trajs()
  • pfd.op.stage module
    • StageScheduler
      • StageScheduler.execute()
      • StageScheduler.get_input_sign()
      • StageScheduler.get_output_sign()
  • pfd.op.task_gen module
    • TaskGen
      • TaskGen.execute()
      • TaskGen.get_input_sign()
      • TaskGen.get_output_sign()
    • gen_expl_grp()
  • Module contents
• pfd.superop package
  • Submodules
  • pfd.superop.exploration_dist_loop module
    • ExplDistBlock
      • ExplDistBlock.input_artifacts
      • ExplDistBlock.input_parameters
      • ExplDistBlock.output_artifacts
      • ExplDistBlock.output_parameters
    • ExplDistLoop
      • ExplDistLoop.input_artifacts
      • ExplDistLoop.input_parameters
      • ExplDistLoop.output_artifacts
      • ExplDistLoop.output_parameters
  • pfd.superop.exploration_finetune_loop module
    • ExplFinetuneBlock
      • ExplFinetuneBlock.input_artifacts
      • ExplFinetuneBlock.input_parameters
      • ExplFinetuneBlock.output_artifacts
      • ExplFinetuneBlock.output_parameters
    • ExplFinetuneLoop
      • ExplFinetuneLoop.input_artifacts
      • ExplFinetuneLoop.input_parameters
      • ExplFinetuneLoop.output_artifacts
      • ExplFinetuneLoop.output_parameters
  • Module contents
• pfd.train package
  • Module contents
• pfd.utils package
  • Submodules
  • pfd.utils.artifact_uri module
    • get_artifact_from_uri()
    • upload_artifact_and_print_uri()
  • pfd.utils.binary_file_input module
    • BinaryFileInput
      • BinaryFileInput.save_as_file()
  • pfd.utils.bohrium_config module
    • bohrium_config_from_dict()
  • pfd.utils.chdir module
    • chdir()
    • set_directory()
  • pfd.utils.dflow_config module
    • dflow_config()
    • dflow_config_lower()
    • dflow_s3_config()
    • dflow_s3_config_lower()
    • workflow_config_from_dict()
  • pfd.utils.dflow_query module
    • find_slice_ranges()
    • get_all_schedulers()
    • get_iteration()
    • get_last_iteration()
    • get_last_scheduler()
    • get_subkey()
    • matched_step_key()
    • print_keys_in_nice_format()
    • sort_slice_ops()
  • pfd.utils.download_pfd_artifacts module
    • DownloadDefinition
      • DownloadDefinition.add_def()
      • DownloadDefinition.add_input()
      • DownloadDefinition.add_output()
    • download_dpgen2_artifacts()
    • download_dpgen2_artifacts_by_def()
    • print_op_download_setting()
  • pfd.utils.obj_artifact module
    • dump_object_to_file()
    • load_object_from_file()
  • pfd.utils.run_command module
    • run_command()
  • pfd.utils.step_config module
    • dispatcher_args()
    • gen_doc()
    • init_executor()
    • normalize()
    • step_conf_args()
    • template_conf_args()
    • template_slice_conf_args()
    • variant_executor()
  • Module contents

Submodules

pfd.constants module

Module contents