dpgen2 package

Subpackages

• dpgen2.entrypoint package
  • Submodules
  • dpgen2.entrypoint.main module
    • main()
    • main_parser()
    • parse_args()
  • dpgen2.entrypoint.status module
    • status()
  • dpgen2.entrypoint.submit module
    • expand_idx()
    • expand_sys_str()
    • get_kspacing_kgamma_from_incar()
    • make_concurrent_learning_op()
    • make_conf_list()
    • make_naive_exploration_scheduler()
    • print_list_steps()
    • resubmit_concurrent_learning()
    • submit_concurrent_learning()
    • successful_step_keys()
    • wf_global_workflow()
    • workflow_concurrent_learning()
• dpgen2.exploration package
  • Subpackages
    • dpgen2.exploration.report package
      • Submodules
      • dpgen2.exploration.report.naive_report module
      • dpgen2.exploration.report.report module
      • dpgen2.exploration.report.trajs_report module
    • dpgen2.exploration.scheduler package
      • Submodules
      • dpgen2.exploration.scheduler.convergence_check_stage_scheduler module
      • dpgen2.exploration.scheduler.scheduler module
      • dpgen2.exploration.scheduler.stage_scheduler module
    • dpgen2.exploration.selector package
      • Submodules
      • dpgen2.exploration.selector.conf_filter module
      • dpgen2.exploration.selector.conf_selector module
      • dpgen2.exploration.selector.conf_selector_frame module
      • dpgen2.exploration.selector.trust_level module
    • dpgen2.exploration.task package
      • Subpackages
      • Submodules
      • dpgen2.exploration.task.npt_task_group module
      • dpgen2.exploration.task.stage module
      • dpgen2.exploration.task.task module
• dpgen2.flow package
  • Submodules
  • dpgen2.flow.dpgen_loop module
    • ConcurrentLearning
      • ConcurrentLearning.init_keys
      • ConcurrentLearning.input_artifacts
      • ConcurrentLearning.input_parameters
      • ConcurrentLearning.loop_keys
      • ConcurrentLearning.output_artifacts
      • ConcurrentLearning.output_parameters
    • ConcurrentLearningLoop
      • ConcurrentLearningLoop.input_artifacts
      • ConcurrentLearningLoop.input_parameters
      • ConcurrentLearningLoop.keys
      • ConcurrentLearningLoop.output_artifacts
      • ConcurrentLearningLoop.output_parameters
    • MakeBlockId
      • MakeBlockId.execute()
      • MakeBlockId.get_input_sign()
      • MakeBlockId.get_output_sign()
    • SchedulerWrapper
      • SchedulerWrapper.execute()
      • SchedulerWrapper.get_input_sign()
      • SchedulerWrapper.get_output_sign()
• dpgen2.fp package
  • Submodules
  • dpgen2.fp.vasp module
    • VaspInputs
      • VaspInputs.incar_from_file()
      • VaspInputs.incar_template
      • VaspInputs.make_kpoints()
      • VaspInputs.make_potcar()
      • VaspInputs.potcars
      • VaspInputs.potcars_from_file()
    • make_kspacing_kpoints()
• dpgen2.op package
  • Submodules
  • dpgen2.op.collect_data module
    • CollectData
      • CollectData.execute()
      • CollectData.get_input_sign()
      • CollectData.get_output_sign()
  • dpgen2.op.md_settings module
    • MDSettings
      • MDSettings.to_str()
  • dpgen2.op.prep_dp_train module
    • PrepDPTrain
      • PrepDPTrain.execute()
      • PrepDPTrain.get_input_sign()
      • PrepDPTrain.get_output_sign()
  • dpgen2.op.prep_lmp module
    • PrepExplorationTaskGroup
    • PrepLmp
      • PrepLmp.execute()
      • PrepLmp.get_input_sign()
      • PrepLmp.get_output_sign()
  • dpgen2.op.prep_vasp module
    • PrepVasp
      • PrepVasp.execute()
      • PrepVasp.get_input_sign()
      • PrepVasp.get_output_sign()
  • dpgen2.op.run_dp_train module
    • RunDPTrain
      • RunDPTrain.decide_init_model()
      • RunDPTrain.execute()
      • RunDPTrain.get_input_sign()
      • RunDPTrain.get_output_sign()
      • RunDPTrain.normalize_config()
      • RunDPTrain.training_args()
      • RunDPTrain.write_data_to_input_script()
      • RunDPTrain.write_other_to_input_script()
    • config_args()
  • dpgen2.op.run_lmp module
    • RunLmp
      • RunLmp.execute()
      • RunLmp.get_input_sign()
      • RunLmp.get_output_sign()
      • RunLmp.lmp_args()
      • RunLmp.normalize_config()
    • config_args()
  • dpgen2.op.run_vasp module
    • RunVasp
      • RunVasp.execute()
      • RunVasp.get_input_sign()
      • RunVasp.get_output_sign()
      • RunVasp.normalize_config()
      • RunVasp.vasp_args()
    • config_args()
  • dpgen2.op.select_confs module
    • SelectConfs
      • SelectConfs.execute()
      • SelectConfs.get_input_sign()
      • SelectConfs.get_output_sign()
• dpgen2.superop package
  • Submodules
  • dpgen2.superop.block module
    • ConcurrentLearningBlock
      • ConcurrentLearningBlock.input_artifacts
      • ConcurrentLearningBlock.input_parameters
      • ConcurrentLearningBlock.keys
      • ConcurrentLearningBlock.output_artifacts
      • ConcurrentLearningBlock.output_parameters
  • dpgen2.superop.prep_run_dp_train module
    • PrepRunDPTrain
      • PrepRunDPTrain.input_artifacts
      • PrepRunDPTrain.input_parameters
      • PrepRunDPTrain.keys
      • PrepRunDPTrain.output_artifacts
      • PrepRunDPTrain.output_parameters
  • dpgen2.superop.prep_run_fp module
    • PrepRunFp
      • PrepRunFp.input_artifacts
      • PrepRunFp.input_parameters
      • PrepRunFp.keys
      • PrepRunFp.output_artifacts
      • PrepRunFp.output_parameters
  • dpgen2.superop.prep_run_lmp module
    • PrepRunLmp
      • PrepRunLmp.input_artifacts
      • PrepRunLmp.input_parameters
      • PrepRunLmp.keys
      • PrepRunLmp.output_artifacts
      • PrepRunLmp.output_parameters
• dpgen2.utils package
  • Submodules
  • dpgen2.utils.alloy_conf module
    • AlloyConf
      • AlloyConf.generate_file_content()
      • AlloyConf.generate_systems()
    • gen_doc()
    • generate_alloy_conf_args()
    • generate_alloy_conf_file_content()
    • normalize()
  • dpgen2.utils.chdir module
    • chdir()
    • set_directory()
  • dpgen2.utils.dflow_config module
    • dflow_config()
  • dpgen2.utils.dflow_query module
    • find_slice_ranges()
    • get_last_iteration()
    • get_last_scheduler()
    • get_subkey()
    • print_keys_in_nice_format()
    • sort_slice_ops()
  • dpgen2.utils.obj_artifact module
    • dump_object_to_file()
    • load_object_from_file()
  • dpgen2.utils.run_command module
    • run_command()
  • dpgen2.utils.step_config module
    • gen_doc()
    • init_executor()
    • lebesgue_executor_args()
    • lebesgue_extra_args()
    • normalize()
    • step_conf_args()
    • template_conf_args()
    • variant_executor()
  • dpgen2.utils.unit_cells module
    • BCC
      • BCC.gen_box()
      • BCC.numb_atoms()
      • BCC.poscar_unit()
    • DIAMOND
      • DIAMOND.gen_box()
      • DIAMOND.numb_atoms()
      • DIAMOND.poscar_unit()
    • FCC
      • FCC.gen_box()
      • FCC.numb_atoms()
      • FCC.poscar_unit()
    • HCP
      • HCP.gen_box()
      • HCP.numb_atoms()
      • HCP.poscar_unit()
    • SC
      • SC.gen_box()
      • SC.numb_atoms()
      • SC.poscar_unit()
    • generate_unit_cell()

Submodules

dpgen2.constants module