dpgen2 package

Subpackages

• dpgen2.conf package
  • Submodules
  • dpgen2.conf.alloy_conf module
    • AlloyConf
      • AlloyConf.generate_file_content()
      • AlloyConf.generate_systems()
    • AlloyConfGenerator
      • AlloyConfGenerator.args()
      • AlloyConfGenerator.doc()
      • AlloyConfGenerator.generate()
    • gen_doc()
    • generate_alloy_conf_args()
    • generate_alloy_conf_file_content()
    • normalize()
  • dpgen2.conf.conf_generator module
    • ConfGenerator
      • ConfGenerator.args()
      • ConfGenerator.generate()
      • ConfGenerator.get_file_content()
      • ConfGenerator.normalize_config()
  • dpgen2.conf.file_conf module
    • FileConfGenerator
      • FileConfGenerator.args()
      • FileConfGenerator.doc()
      • FileConfGenerator.generate()
      • FileConfGenerator.generate_mixed()
      • FileConfGenerator.generate_std()
  • dpgen2.conf.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()
• dpgen2.entrypoint package
  • Submodules
  • dpgen2.entrypoint.args module
    • bohrium_conf_args()
    • caly_args()
    • default_step_config_args()
    • dflow_conf_args()
    • diffcsp_args()
    • dp_dist_train_args()
    • dp_train_args()
    • dpgen_step_config_args()
    • fp_args()
    • gen_doc()
    • input_args()
    • lmp_args()
    • make_link()
    • normalize()
    • run_diffcsp_args()
    • run_expl_caly_conf_args()
    • submit_args()
    • variant_conf()
    • variant_conv()
    • variant_explore()
    • variant_filter()
    • variant_fp()
    • variant_train()
  • dpgen2.entrypoint.common module
    • expand_idx()
    • expand_sys_str()
    • global_config_workflow()
  • dpgen2.entrypoint.download module
    • download()
    • download_by_def()
  • dpgen2.entrypoint.gui module
    • start_dpgui()
  • dpgen2.entrypoint.main module
    • main()
    • main_parser()
    • parse_args()
  • dpgen2.entrypoint.showkey module
    • showkey()
  • dpgen2.entrypoint.status module
    • status()
  • dpgen2.entrypoint.submit module
    • copy_scheduler_plans()
    • get_conf_filters()
    • get_kspacing_kgamma_from_incar()
    • get_resubmit_keys()
    • get_scheduler_ids()
    • get_systems_from_data()
    • make_concurrent_learning_op()
    • make_lmp_naive_exploration_scheduler()
    • make_naive_exploration_scheduler()
    • make_naive_exploration_scheduler_without_conf()
    • make_optional_parameter()
    • print_list_steps()
    • resubmit_concurrent_learning()
    • submit_concurrent_learning()
    • update_reuse_step_scheduler()
    • workflow_concurrent_learning()
  • dpgen2.entrypoint.watch module
    • update_finished_steps()
    • watch()
  • dpgen2.entrypoint.workflow module
    • add_subparser_workflow_subcommand()
    • execute_workflow_subcommand()
• dpgen2.exploration package
  • Subpackages
    • dpgen2.exploration.deviation package
      • Submodules
      • dpgen2.exploration.deviation.deviation_manager module
      • dpgen2.exploration.deviation.deviation_std module
    • dpgen2.exploration.render package
      • Submodules
      • dpgen2.exploration.render.traj_render module
      • dpgen2.exploration.render.traj_render_lammps module
    • dpgen2.exploration.report package
      • Submodules
      • dpgen2.exploration.report.report module
      • dpgen2.exploration.report.report_adaptive_lower module
      • dpgen2.exploration.report.report_trust_levels_base module
      • dpgen2.exploration.report.report_trust_levels_max module
      • dpgen2.exploration.report.report_trust_levels_random 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.distance_conf_filter module
    • dpgen2.exploration.task package
      • Subpackages
      • Submodules
      • dpgen2.exploration.task.caly_task_group module
      • dpgen2.exploration.task.conf_sampling_task_group module
      • dpgen2.exploration.task.customized_lmp_template_task_group module
      • dpgen2.exploration.task.diffcsp_task_group module
      • dpgen2.exploration.task.lmp_template_task_group module
      • dpgen2.exploration.task.make_task_group_from_config module
      • dpgen2.exploration.task.npt_task_group module
      • dpgen2.exploration.task.stage module
      • dpgen2.exploration.task.task module
      • dpgen2.exploration.task.task_group 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()
    • make_block_optional_parameter()
    • make_next_optional_parameter()
• dpgen2.fp package
  • Submodules
  • dpgen2.fp.abacus module
    • FpOpAbacusInputs
      • FpOpAbacusInputs.args()
    • PrepFpOpAbacus
      • PrepFpOpAbacus.execute()
      • PrepFpOpAbacus.get_input_sign()
      • PrepFpOpAbacus.get_output_sign()
    • RunFpOpAbacus
      • RunFpOpAbacus.args()
      • RunFpOpAbacus.execute()
      • RunFpOpAbacus.get_input_sign()
      • RunFpOpAbacus.get_output_sign()
    • get_suffix_calculation()
  • dpgen2.fp.cp2k module
    • FpOpCp2kInputs
      • FpOpCp2kInputs.args()
    • PrepFpOpCp2k
      • PrepFpOpCp2k.execute()
      • PrepFpOpCp2k.get_input_sign()
      • PrepFpOpCp2k.get_output_sign()
    • RunFpOpCp2k
      • RunFpOpCp2k.args()
      • RunFpOpCp2k.execute()
      • RunFpOpCp2k.get_input_sign()
      • RunFpOpCp2k.get_output_sign()
    • get_run_type()
  • dpgen2.fp.deepmd module
    • DeepmdInputs
      • DeepmdInputs.args()
    • PrepDeepmd
      • PrepDeepmd.prep_task()
    • RunDeepmd
      • RunDeepmd.args()
      • RunDeepmd.input_files()
      • RunDeepmd.optional_input_files()
      • RunDeepmd.run_task()
  • dpgen2.fp.gaussian module
    • GaussianInputs
      • GaussianInputs.args()
    • PrepGaussian
      • PrepGaussian.prep_task()
    • RunGaussian
      • RunGaussian.args()
      • RunGaussian.input_files()
      • RunGaussian.optional_input_files()
      • RunGaussian.run_task()
  • dpgen2.fp.prep_fp module
    • PrepFp
      • PrepFp.execute()
      • PrepFp.get_input_sign()
      • PrepFp.get_output_sign()
      • PrepFp.prep_task()
  • dpgen2.fp.run_fp module
    • RunFp
      • RunFp.args()
      • RunFp.execute()
      • RunFp.get_input_sign()
      • RunFp.get_output_sign()
      • RunFp.input_files()
      • RunFp.normalize_config()
      • RunFp.optional_input_files()
      • RunFp.run_task()
  • dpgen2.fp.vasp module
    • PrepVasp
      • PrepVasp.prep_task()
      • PrepVasp.set_ele_temp()
    • RunVasp
      • RunVasp.args()
      • RunVasp.input_files()
      • RunVasp.optional_input_files()
      • RunVasp.run_task()
      • RunVasp.set_ele_temp()
    • clean_lines()
    • dumps_incar()
    • loads_incar()
  • dpgen2.fp.vasp_input module
    • VaspInputs
      • VaspInputs.args()
      • VaspInputs.incar_from_file()
      • VaspInputs.incar_template
      • VaspInputs.make_kpoints()
      • VaspInputs.make_potcar()
      • VaspInputs.normalize_config()
      • VaspInputs.potcars
      • VaspInputs.potcars_from_file()
    • make_kspacing_kpoints()
• dpgen2.op package
  • Submodules
  • dpgen2.op.caly_evo_step_merge module
    • CalyEvoStepMerge
      • CalyEvoStepMerge.execute()
      • CalyEvoStepMerge.get_input_sign()
      • CalyEvoStepMerge.get_output_sign()
  • dpgen2.op.collect_data module
    • CollectData
      • CollectData.default_optional_parameter
      • CollectData.execute()
      • CollectData.get_input_sign()
      • CollectData.get_output_sign()
  • dpgen2.op.collect_run_caly module
    • CollRunCaly
      • CollRunCaly.calypso_args()
      • CollRunCaly.execute()
      • CollRunCaly.get_input_sign()
      • CollRunCaly.get_output_sign()
      • CollRunCaly.normalize_config()
    • config_args()
    • get_value_from_inputdat()
    • prep_last_calypso_file()
  • dpgen2.op.diffcsp_gen module
    • DiffCSPGen
      • DiffCSPGen.execute()
      • DiffCSPGen.get_input_sign()
      • DiffCSPGen.get_output_sign()
    • convert_pt_to_cif()
  • dpgen2.op.md_settings module
    • MDSettings
      • MDSettings.to_str()
  • dpgen2.op.prep_caly_dp_optim module
    • PrepCalyDPOptim
      • PrepCalyDPOptim.execute()
      • PrepCalyDPOptim.get_input_sign()
      • PrepCalyDPOptim.get_output_sign()
  • dpgen2.op.prep_caly_input module
    • PrepCalyInput
      • PrepCalyInput.execute()
      • PrepCalyInput.get_input_sign()
      • PrepCalyInput.get_output_sign()
  • dpgen2.op.prep_caly_model_devi module
    • PrepCalyModelDevi
      • PrepCalyModelDevi.execute()
      • PrepCalyModelDevi.get_input_sign()
      • PrepCalyModelDevi.get_output_sign()
  • 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_relax module
    • PrepRelax
      • PrepRelax.execute()
      • PrepRelax.get_input_sign()
      • PrepRelax.get_output_sign()
  • dpgen2.op.run_caly_dp_optim module
    • RunCalyDPOptim
      • RunCalyDPOptim.execute()
      • RunCalyDPOptim.get_input_sign()
      • RunCalyDPOptim.get_output_sign()
  • dpgen2.op.run_caly_model_devi module
    • RunCalyModelDevi
      • RunCalyModelDevi.execute()
      • RunCalyModelDevi.get_input_sign()
      • RunCalyModelDevi.get_output_sign()
    • atoms2lmpdump()
    • parse_traj()
    • write_model_devi_out()
  • dpgen2.op.run_dp_train module
    • RunDPTrain
      • RunDPTrain.decide_init_model()
      • RunDPTrain.default_optional_parameter
      • RunDPTrain.execute()
      • RunDPTrain.get_input_sign()
      • RunDPTrain.get_output_sign()
      • RunDPTrain.normalize_config()
      • RunDPTrain.skip_training()
      • 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_model_devi()
      • RunLmp.get_output_sign()
      • RunLmp.lmp_args()
      • RunLmp.normalize_config()
    • RunLmpHDF5
      • RunLmpHDF5.get_model_devi()
      • RunLmpHDF5.get_output_sign()
    • config_args()
    • find_only_one_key()
    • freeze_model()
    • get_ele_temp()
    • merge_pimd_files()
    • set_models()
  • dpgen2.op.run_relax module
    • RunRelax
      • RunRelax.execute()
      • RunRelax.get_input_sign()
      • RunRelax.get_output_sign()
      • RunRelax.normalize_config()
      • RunRelax.relax_args()
      • RunRelax.write_model_devi()
      • RunRelax.write_traj()
    • RunRelaxHDF5
      • RunRelaxHDF5.get_output_sign()
      • RunRelaxHDF5.write_model_devi()
      • RunRelaxHDF5.write_traj()
  • dpgen2.op.select_confs module
    • SelectConfs
      • SelectConfs.execute()
      • SelectConfs.get_input_sign()
      • SelectConfs.get_output_sign()
      • SelectConfs.validate_trajs()
• dpgen2.superop package
  • Submodules
  • dpgen2.superop.block module
    • ConcurrentLearningBlock
      • ConcurrentLearningBlock.input_artifacts
      • ConcurrentLearningBlock.input_parameters
      • ConcurrentLearningBlock.keys
      • ConcurrentLearningBlock.output_artifacts
      • ConcurrentLearningBlock.output_parameters
    • make_collect_data_optional_parameter()
    • make_run_dp_train_optional_parameter()
  • dpgen2.superop.caly_evo_step module
    • CalyEvoStep
      • CalyEvoStep.input_artifacts
      • CalyEvoStep.input_parameters
      • CalyEvoStep.keys
      • CalyEvoStep.output_artifacts
      • CalyEvoStep.output_parameters
  • dpgen2.superop.prep_run_calypso module
    • PrepRunCaly
      • PrepRunCaly.input_artifacts
      • PrepRunCaly.input_parameters
      • PrepRunCaly.keys
      • PrepRunCaly.output_artifacts
      • PrepRunCaly.output_parameters
  • dpgen2.superop.prep_run_diffcsp module
    • PrepRunDiffCSP
      • PrepRunDiffCSP.input_artifacts
      • PrepRunDiffCSP.input_parameters
      • PrepRunDiffCSP.keys
      • PrepRunDiffCSP.output_artifacts
      • PrepRunDiffCSP.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.artifact_uri module
    • get_artifact_from_uri()
    • upload_artifact_and_print_uri()
  • dpgen2.utils.binary_file_input module
    • BinaryFileInput
      • BinaryFileInput.save_as_file()
  • dpgen2.utils.bohrium_config module
    • bohrium_config_from_dict()
  • dpgen2.utils.chdir module
    • chdir()
    • set_directory()
  • dpgen2.utils.dflow_config module
    • dflow_config()
    • dflow_config_lower()
    • dflow_s3_config()
    • dflow_s3_config_lower()
    • workflow_config_from_dict()
  • dpgen2.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()
  • dpgen2.utils.download_dpgen2_artifacts module
    • DownloadDefinition
      • DownloadDefinition.add_def()
      • DownloadDefinition.add_input()
      • DownloadDefinition.add_output()
    • download_dpgen2_artifacts()
    • download_dpgen2_artifacts_by_def()
    • print_op_download_setting()
  • dpgen2.utils.obj_artifact module
    • dump_object_to_file()
    • load_object_from_file()
  • dpgen2.utils.run_command module
    • run_command()
  • dpgen2.utils.setup_ele_temp module
    • setup_ele_temp()
  • dpgen2.utils.step_config module
    • dispatcher_args()
    • gen_doc()
    • init_executor()
    • normalize()
    • step_conf_args()
    • template_conf_args()
    • template_slice_conf_args()
    • variant_executor()

Submodules

dpgen2.constants module