Index

A

accurate_ratio() (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) add() (dpgen2.exploration.deviation.deviation_manager.DeviManager method) (dpgen2.exploration.selector.conf_filter.ConfFilters method) add_def() (dpgen2.utils.download_dpgen2_artifacts.DownloadDefinition method) add_file() (dpgen2.exploration.task.task.ExplorationTask method) add_group() (dpgen2.exploration.task.task.ExplorationTaskGroup method) add_input() (dpgen2.utils.download_dpgen2_artifacts.DownloadDefinition method) add_output() (dpgen2.utils.download_dpgen2_artifacts.DownloadDefinition method) add_stage_scheduler() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) add_subparser_workflow_subcommand() (in module dpgen2.entrypoint.workflow) add_task() (dpgen2.exploration.task.task.ExplorationTaskGroup method) add_task_group() (dpgen2.exploration.task.stage.ExplorationStage method) add_teacher_model() (in module dpgen2.op.run_lmp) AlloyConf (class in dpgen2.conf.alloy_conf) AlloyConfGenerator (class in dpgen2.conf.alloy_conf)

args() (dpgen2.conf.alloy_conf.AlloyConfGenerator static method) (dpgen2.conf.conf_generator.ConfGenerator static method) (dpgen2.conf.file_conf.FileConfGenerator static method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower static method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels static method) (dpgen2.fp.deepmd.DeepmdInputs static method) (dpgen2.fp.deepmd.RunDeepmd static method) (dpgen2.fp.gaussian.GaussianInputs static method) (dpgen2.fp.gaussian.RunGaussian static method) (dpgen2.fp.run_fp.RunFp static method) (dpgen2.fp.vasp.RunVasp static method) (dpgen2.fp.vasp_input.VaspInputs static method) atom_pert_dist: explore[lmp]/configurations[alloy]/atom_pert_dist (Argument) AVG_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute) AVG_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)

B

basis_set: fp[gaussian]/inputs_config/basis_set (Argument) BCC (class in dpgen2.conf.unit_cells) BinaryFileInput (class in dpgen2.utils.binary_file_input) bohrium_conf_args() (in module dpgen2.entrypoint.args) bohrium_config (Argument) bohrium_config: bohrium_config/host (Argument) host: bohrium_config/k8s_api_server (Argument) k8s_api_server: bohrium_config/password (Argument) password:

bohrium_config/project_id (Argument) project_id: bohrium_config/repo_key (Argument) repo_key: bohrium_config/storage_client (Argument) storage_client: bohrium_config/username (Argument) username: bohrium_config: bohrium_config (Argument) bohrium_config_from_dict() (in module dpgen2.utils.bohrium_config)

C

candidate_ratio() (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) cell_pert_frac: explore[lmp]/configurations[alloy]/cell_pert_frac (Argument) charge: fp[gaussian]/inputs_config/charge (Argument) chdir() (in module dpgen2.utils.chdir) check() (dpgen2.exploration.selector.conf_filter.ConfFilter method) (dpgen2.exploration.selector.conf_filter.ConfFilters method) cl_step_config: step_configs/cl_step_config (Argument) clear() (dpgen2.exploration.deviation.deviation_manager.DeviManager method) (dpgen2.exploration.deviation.deviation_std.DeviManagerStd method) (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) (dpgen2.exploration.task.stage.ExplorationStage method) (dpgen2.exploration.task.task.ExplorationTaskGroup method) collect_data_config: step_configs/collect_data_config (Argument) CollectData (class in dpgen2.op.collect_data) command (Argument) command: command: command (Argument) explore[lmp]/config/command (Argument) fp[gaussian]/run_config/command (Argument) fp[vasp]/run_config/command (Argument) complete() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) concentration: explore[lmp]/configurations[alloy]/concentration (Argument) ConcurrentLearning (class in dpgen2.flow.dpgen_loop) ConcurrentLearningBlock (class in dpgen2.superop.block) ConcurrentLearningLoop (class in dpgen2.flow.dpgen_loop) ConfFilter (class in dpgen2.exploration.selector.conf_filter) ConfFilters (class in dpgen2.exploration.selector.conf_filter) ConfGenerator (class in dpgen2.conf.conf_generator) config: explore[lmp]/config (Argument) train[dp-dist]/config (Argument) train[dp]/config (Argument) config_args() (in module dpgen2.op.run_dp_train) (in module dpgen2.op.run_lmp) configuration_prefix: explore[lmp]/configuration_prefix (Argument) configurations: explore[lmp]/configurations (Argument) ConfSamplingTaskGroup (class in dpgen2.exploration.task.conf_sampling_task_group) ConfSelector (class in dpgen2.exploration.selector.conf_selector) ConfSelectorFrames (class in dpgen2.exploration.selector.conf_selector_frame) continue_on_failed (Argument) continue_on_failed: continue_on_failed: continue_on_failed (Argument) default_step_config/continue_on_failed (Argument) step_configs/cl_step_config/continue_on_failed (Argument) step_configs/collect_data_config/continue_on_failed (Argument) step_configs/prep_explore_config/continue_on_failed (Argument) step_configs/prep_fp_config/continue_on_failed (Argument) step_configs/prep_train_config/continue_on_failed (Argument) step_configs/run_explore_config/continue_on_failed (Argument) step_configs/run_fp_config/continue_on_failed (Argument) step_configs/run_train_config/continue_on_failed (Argument) step_configs/select_confs_config/continue_on_failed (Argument)

continue_on_num_success (Argument) continue_on_num_success: continue_on_num_success: continue_on_num_success (Argument) default_step_config/continue_on_num_success (Argument) step_configs/cl_step_config/continue_on_num_success (Argument) step_configs/collect_data_config/continue_on_num_success (Argument) step_configs/prep_explore_config/continue_on_num_success (Argument) step_configs/prep_fp_config/continue_on_num_success (Argument) step_configs/prep_train_config/continue_on_num_success (Argument) step_configs/run_explore_config/continue_on_num_success (Argument) step_configs/run_fp_config/continue_on_num_success (Argument) step_configs/run_train_config/continue_on_num_success (Argument) step_configs/select_confs_config/continue_on_num_success (Argument) continue_on_success_ratio (Argument) continue_on_success_ratio: continue_on_success_ratio: continue_on_success_ratio (Argument) default_step_config/continue_on_success_ratio (Argument) step_configs/cl_step_config/continue_on_success_ratio (Argument) step_configs/collect_data_config/continue_on_success_ratio (Argument) step_configs/prep_explore_config/continue_on_success_ratio (Argument) step_configs/prep_fp_config/continue_on_success_ratio (Argument) step_configs/prep_train_config/continue_on_success_ratio (Argument) step_configs/run_explore_config/continue_on_success_ratio (Argument) step_configs/run_fp_config/continue_on_success_ratio (Argument) step_configs/run_train_config/continue_on_success_ratio (Argument) step_configs/select_confs_config/continue_on_success_ratio (Argument) conv_accuracy: explore[lmp]/convergence[fixed-levels-max-select]/conv_accuracy (Argument) explore[lmp]/convergence[fixed-levels]/conv_accuracy (Argument) conv_tolerance: explore[lmp]/convergence[adaptive-lower]/conv_tolerance (Argument) converged() (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) (dpgen2.exploration.report.report_trust_levels_max.ExplorationReportTrustLevelsMax method) (dpgen2.exploration.report.report_trust_levels_random.ExplorationReportTrustLevelsRandom method) (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) convergence: explore[lmp]/convergence (Argument) ConvergenceCheckStageScheduler (class in dpgen2.exploration.scheduler.convergence_check_stage_scheduler) copy_scheduler_plans() (in module dpgen2.entrypoint.submit)

D

decide_init_model() (dpgen2.op.run_dp_train.RunDPTrain static method) DeepmdInputs (class in dpgen2.fp.deepmd) default_optional_parameter (dpgen2.op.collect_data.CollectData attribute) (dpgen2.op.run_dp_train.RunDPTrain attribute) default_step_config (Argument) default_step_config: default_step_config/continue_on_failed (Argument) continue_on_failed: default_step_config/continue_on_num_success (Argument) continue_on_num_success: default_step_config/continue_on_success_ratio (Argument) continue_on_success_ratio: default_step_config/executor (Argument) executor: default_step_config/executor/type (Argument) type: default_step_config/parallelism (Argument) parallelism: default_step_config/template_config (Argument) template_config: default_step_config/template_config/envs (Argument) envs: default_step_config/template_config/image (Argument) image: default_step_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: default_step_config/template_config/timeout (Argument) timeout: default_step_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: default_step_config/template_slice_config (Argument) template_slice_config: default_step_config/template_slice_config/group_size (Argument) group_size: default_step_config/template_slice_config/pool_size (Argument) pool_size: default_step_config: default_step_config (Argument) default_step_config_args() (in module dpgen2.entrypoint.args) DeviManager (class in dpgen2.exploration.deviation.deviation_manager) DeviManagerStd (class in dpgen2.exploration.deviation.deviation_std) dflow_conf_args() (in module dpgen2.entrypoint.args) dflow_config (Argument) dflow_config: dflow_config() (in module dpgen2.utils.dflow_config) dflow_config: dflow_config (Argument) dflow_config_lower() (in module dpgen2.utils.dflow_config) dflow_s3_config (Argument) dflow_s3_config: dflow_s3_config() (in module dpgen2.utils.dflow_config) dflow_s3_config: dflow_s3_config (Argument) dflow_s3_config_lower() (in module dpgen2.utils.dflow_config) DIAMOND (class in dpgen2.conf.unit_cells) dispatcher_args() (in module dpgen2.utils.step_config) download() (in module dpgen2.entrypoint.download) download_by_def() (in module dpgen2.entrypoint.download) download_dpgen2_artifacts() (in module dpgen2.utils.download_dpgen2_artifacts) download_dpgen2_artifacts_by_def() (in module dpgen2.utils.download_dpgen2_artifacts) DownloadDefinition (class in dpgen2.utils.download_dpgen2_artifacts) dp_dist_train_args() (in module dpgen2.entrypoint.args) dp_train_args() (in module dpgen2.entrypoint.args) dpgen2 module dpgen2.conf module dpgen2.conf.alloy_conf module dpgen2.conf.conf_generator module dpgen2.conf.file_conf module dpgen2.conf.unit_cells module dpgen2.constants module dpgen2.entrypoint module dpgen2.entrypoint.args module dpgen2.entrypoint.common module dpgen2.entrypoint.download module dpgen2.entrypoint.main module dpgen2.entrypoint.showkey module dpgen2.entrypoint.status module dpgen2.entrypoint.submit module dpgen2.entrypoint.watch module dpgen2.entrypoint.workflow module dpgen2.exploration module dpgen2.exploration.deviation module dpgen2.exploration.deviation.deviation_manager module dpgen2.exploration.deviation.deviation_std module dpgen2.exploration.render module dpgen2.exploration.render.traj_render module dpgen2.exploration.render.traj_render_lammps module dpgen2.exploration.report module

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 module dpgen2.exploration.scheduler.convergence_check_stage_scheduler module dpgen2.exploration.scheduler.scheduler module dpgen2.exploration.scheduler.stage_scheduler module dpgen2.exploration.selector module dpgen2.exploration.selector.conf_filter module dpgen2.exploration.selector.conf_selector module dpgen2.exploration.selector.conf_selector_frame module dpgen2.exploration.task module dpgen2.exploration.task.conf_sampling_task_group module dpgen2.exploration.task.lmp module dpgen2.exploration.task.lmp.lmp_input 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.flow module dpgen2.flow.dpgen_loop module dpgen2.fp module dpgen2.fp.deepmd module dpgen2.fp.gaussian module dpgen2.fp.prep_fp module dpgen2.fp.run_fp module dpgen2.fp.vasp module dpgen2.fp.vasp_input module dpgen2.op module dpgen2.op.collect_data module dpgen2.op.md_settings module dpgen2.op.prep_dp_train module dpgen2.op.prep_lmp module dpgen2.op.run_dp_train module dpgen2.op.run_lmp module dpgen2.op.select_confs module dpgen2.superop module dpgen2.superop.block module dpgen2.superop.prep_run_dp_train module dpgen2.superop.prep_run_fp module dpgen2.superop.prep_run_lmp module dpgen2.utils module dpgen2.utils.binary_file_input module dpgen2.utils.bohrium_config module dpgen2.utils.chdir module dpgen2.utils.dflow_config module dpgen2.utils.dflow_query module dpgen2.utils.download_dpgen2_artifacts module dpgen2.utils.obj_artifact module dpgen2.utils.run_command module dpgen2.utils.step_config module dpgen_step_config_args() (in module dpgen2.entrypoint.args) dt: task_group_configs[lmp-md]/dt (Argument) dump_object_to_file() (in module dpgen2.utils.obj_artifact)

E

ens: task_group_configs[lmp-md]/ens (Argument) envs: default_step_config/template_config/envs (Argument) step_configs/cl_step_config/template_config/envs (Argument) step_configs/collect_data_config/template_config/envs (Argument) step_configs/prep_explore_config/template_config/envs (Argument) step_configs/prep_fp_config/template_config/envs (Argument) step_configs/prep_train_config/template_config/envs (Argument) step_configs/run_explore_config/template_config/envs (Argument) step_configs/run_fp_config/template_config/envs (Argument) step_configs/run_train_config/template_config/envs (Argument) step_configs/select_confs_config/template_config/envs (Argument) template_config/envs (Argument) execute() (dpgen2.flow.dpgen_loop.MakeBlockId method) (dpgen2.flow.dpgen_loop.SchedulerWrapper method) (dpgen2.fp.prep_fp.PrepFp method) (dpgen2.fp.run_fp.RunFp method) (dpgen2.op.collect_data.CollectData method) (dpgen2.op.prep_dp_train.PrepDPTrain method) (dpgen2.op.prep_lmp.PrepLmp method) (dpgen2.op.run_dp_train.RunDPTrain method) (dpgen2.op.run_lmp.RunLmp method) (dpgen2.op.select_confs.SelectConfs method) execute_workflow_subcommand() (in module dpgen2.entrypoint.workflow) executor (Argument) executor: executor/type (Argument) type: executor: default_step_config/executor (Argument) executor (Argument) step_configs/cl_step_config/executor (Argument) step_configs/collect_data_config/executor (Argument) step_configs/prep_explore_config/executor (Argument) step_configs/prep_fp_config/executor (Argument) step_configs/prep_train_config/executor (Argument) step_configs/run_explore_config/executor (Argument) step_configs/run_fp_config/executor (Argument) step_configs/run_train_config/executor (Argument) step_configs/select_confs_config/executor (Argument) expand_idx() (in module dpgen2.entrypoint.common) expand_sys_str() (in module dpgen2.entrypoint.common) ExplorationReport (class in dpgen2.exploration.report.report) ExplorationReportAdaptiveLower (class in dpgen2.exploration.report.report_adaptive_lower) ExplorationReportTrustLevels (class in dpgen2.exploration.report.report_trust_levels_base) ExplorationReportTrustLevelsMax (class in dpgen2.exploration.report.report_trust_levels_max) ExplorationReportTrustLevelsRandom (class in dpgen2.exploration.report.report_trust_levels_random) ExplorationScheduler (class in dpgen2.exploration.scheduler.scheduler) ExplorationStage (class in dpgen2.exploration.task.stage) ExplorationTask (class in dpgen2.exploration.task.task) ExplorationTaskGroup (class in dpgen2.exploration.task.task) explore (Argument) explore: explore/type (Argument) type: explore: explore (Argument) explore[lmp]/config (Argument) config: explore[lmp]/config/command (Argument) command: explore[lmp]/config/shuffle_models (Argument) shuffle_models: explore[lmp]/config/teacher_model_path (Argument) teacher_model_path: explore[lmp]/configuration_prefix (Argument) configuration_prefix: explore[lmp]/configurations (Argument) configurations:

explore[lmp]/configurations/type (Argument) type: explore[lmp]/configurations[alloy]/atom_pert_dist (Argument) atom_pert_dist: explore[lmp]/configurations[alloy]/cell_pert_frac (Argument) cell_pert_frac: explore[lmp]/configurations[alloy]/concentration (Argument) concentration: explore[lmp]/configurations[alloy]/lattice (Argument) lattice: explore[lmp]/configurations[alloy]/numb_confs (Argument) numb_confs: explore[lmp]/configurations[alloy]/replicate (Argument) replicate: explore[lmp]/configurations[file]/files (Argument) files: explore[lmp]/configurations[file]/fmt (Argument) fmt: explore[lmp]/configurations[file]/prefix (Argument) prefix: explore[lmp]/configurations[file]/remove_pbc (Argument) remove_pbc: explore[lmp]/convergence (Argument) convergence: explore[lmp]/convergence/type (Argument) type: explore[lmp]/convergence[adaptive-lower]/conv_tolerance (Argument) conv_tolerance: explore[lmp]/convergence[adaptive-lower]/level_f_hi (Argument) level_f_hi: explore[lmp]/convergence[adaptive-lower]/level_v_hi (Argument) level_v_hi: explore[lmp]/convergence[adaptive-lower]/n_checked_steps (Argument) n_checked_steps: explore[lmp]/convergence[adaptive-lower]/numb_candi_f (Argument) numb_candi_f: explore[lmp]/convergence[adaptive-lower]/numb_candi_v (Argument) numb_candi_v: explore[lmp]/convergence[adaptive-lower]/rate_candi_f (Argument) rate_candi_f: explore[lmp]/convergence[adaptive-lower]/rate_candi_v (Argument) rate_candi_v: explore[lmp]/convergence[fixed-levels-max-select]/conv_accuracy (Argument) conv_accuracy: explore[lmp]/convergence[fixed-levels-max-select]/level_f_hi (Argument) level_f_hi: explore[lmp]/convergence[fixed-levels-max-select]/level_f_lo (Argument) level_f_lo: explore[lmp]/convergence[fixed-levels-max-select]/level_v_hi (Argument) level_v_hi: explore[lmp]/convergence[fixed-levels-max-select]/level_v_lo (Argument) level_v_lo: explore[lmp]/convergence[fixed-levels]/conv_accuracy (Argument) conv_accuracy: explore[lmp]/convergence[fixed-levels]/level_f_hi (Argument) level_f_hi: explore[lmp]/convergence[fixed-levels]/level_f_lo (Argument) level_f_lo: explore[lmp]/convergence[fixed-levels]/level_v_hi (Argument) level_v_hi: explore[lmp]/convergence[fixed-levels]/level_v_lo (Argument) level_v_lo: explore[lmp]/fatal_at_max (Argument) fatal_at_max: explore[lmp]/max_numb_iter (Argument) max_numb_iter: explore[lmp]/output_nopbc (Argument) output_nopbc: explore[lmp]/stages (Argument) stages:

F

failed_ratio() (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) fatal_at_max: explore[lmp]/fatal_at_max (Argument) FCC (class in dpgen2.conf.unit_cells) FileConfGenerator (class in dpgen2.conf.file_conf) files() (dpgen2.exploration.task.task.ExplorationTask method) files: explore[lmp]/configurations[file]/files (Argument) find_only_one_key() (in module dpgen2.exploration.task.lmp_template_task_group) (in module dpgen2.op.run_lmp) find_slice_ranges() (in module dpgen2.utils.dflow_query) fmt: explore[lmp]/configurations[file]/fmt (Argument) FooTask (class in dpgen2.exploration.task.task) FooTaskGroup (class in dpgen2.exploration.task.task) force_complete() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) force_stage_complete() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) fp (Argument) fp: fp/type (Argument) type: fp: fp (Argument) fp[deepmd]/inputs_config (Argument) inputs_config: fp[deepmd]/run_config (Argument) run_config: fp[deepmd]/run_config/log (Argument) log: fp[deepmd]/run_config/out (Argument) out: fp[deepmd]/run_config/teacher_model_path (Argument) teacher_model_path: fp[deepmd]/task_max (Argument) task_max: fp[gaussian]/inputs_config (Argument) inputs_config: fp[gaussian]/inputs_config/basis_set (Argument) basis_set: fp[gaussian]/inputs_config/charge (Argument) charge:

fp[gaussian]/inputs_config/fragment_guesses (Argument) fragment_guesses: fp[gaussian]/inputs_config/keywords (Argument) keywords: fp[gaussian]/inputs_config/keywords_high_multiplicity (Argument) keywords_high_multiplicity: fp[gaussian]/inputs_config/multiplicity (Argument) multiplicity: fp[gaussian]/inputs_config/nproc (Argument) nproc: fp[gaussian]/run_config (Argument) run_config: fp[gaussian]/run_config/command (Argument) command: fp[gaussian]/run_config/out (Argument) out: fp[gaussian]/task_max (Argument) task_max: fp[vasp]/inputs_config (Argument) inputs_config: fp[vasp]/inputs_config/incar (Argument) incar: fp[vasp]/inputs_config/kgamma (Argument) kgamma: fp[vasp]/inputs_config/kspacing (Argument) kspacing: fp[vasp]/inputs_config/pp_files (Argument) pp_files: fp[vasp]/run_config (Argument) run_config: fp[vasp]/run_config/command (Argument) command: fp[vasp]/run_config/log (Argument) log: fp[vasp]/run_config/out (Argument) out: fp[vasp]/task_max (Argument) task_max: fp_args() (in module dpgen2.entrypoint.args) fragment_guesses: fp[gaussian]/inputs_config/fragment_guesses (Argument)

G

GaussianInputs (class in dpgen2.fp.gaussian) gen_box() (dpgen2.conf.unit_cells.BCC method) (dpgen2.conf.unit_cells.DIAMOND method) (dpgen2.conf.unit_cells.FCC method) (dpgen2.conf.unit_cells.HCP method) (dpgen2.conf.unit_cells.SC method) gen_doc() (in module dpgen2.conf.alloy_conf) (in module dpgen2.entrypoint.args) (in module dpgen2.utils.step_config) generate() (dpgen2.conf.alloy_conf.AlloyConfGenerator method) (dpgen2.conf.conf_generator.ConfGenerator method) (dpgen2.conf.file_conf.FileConfGenerator method) generate_alloy_conf_args() (in module dpgen2.conf.alloy_conf) generate_alloy_conf_file_content() (in module dpgen2.conf.alloy_conf) generate_file_content() (dpgen2.conf.alloy_conf.AlloyConf method) generate_systems() (dpgen2.conf.alloy_conf.AlloyConf method) generate_unit_cell() (in module dpgen2.conf.unit_cells) get() (dpgen2.exploration.deviation.deviation_manager.DeviManager method) get_all_schedulers() (in module dpgen2.utils.dflow_query) get_candidate_ids() (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) (dpgen2.exploration.report.report_trust_levels_max.ExplorationReportTrustLevelsMax method) (dpgen2.exploration.report.report_trust_levels_random.ExplorationReportTrustLevelsRandom method) get_confs() (dpgen2.exploration.render.traj_render.TrajRender method) (dpgen2.exploration.render.traj_render_lammps.TrajRenderLammps method) get_convergence_ratio() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) get_file_content() (dpgen2.conf.conf_generator.ConfGenerator method) get_input_sign() (dpgen2.flow.dpgen_loop.MakeBlockId class method) (dpgen2.flow.dpgen_loop.SchedulerWrapper class method) (dpgen2.fp.prep_fp.PrepFp class method) (dpgen2.fp.run_fp.RunFp class method) (dpgen2.op.collect_data.CollectData class method) (dpgen2.op.prep_dp_train.PrepDPTrain class method) (dpgen2.op.prep_lmp.PrepLmp class method) (dpgen2.op.run_dp_train.RunDPTrain class method) (dpgen2.op.run_lmp.RunLmp class method) (dpgen2.op.select_confs.SelectConfs class method)

get_iteration() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) (in module dpgen2.utils.dflow_query) get_kspacing_kgamma_from_incar() (in module dpgen2.entrypoint.submit) get_last_iteration() (in module dpgen2.utils.dflow_query) get_last_scheduler() (in module dpgen2.utils.dflow_query) get_model_devi() (dpgen2.exploration.render.traj_render.TrajRender method) (dpgen2.exploration.render.traj_render_lammps.TrajRenderLammps method) get_output_sign() (dpgen2.flow.dpgen_loop.MakeBlockId class method) (dpgen2.flow.dpgen_loop.SchedulerWrapper class method) (dpgen2.fp.prep_fp.PrepFp class method) (dpgen2.fp.run_fp.RunFp class method) (dpgen2.op.collect_data.CollectData class method) (dpgen2.op.prep_dp_train.PrepDPTrain class method) (dpgen2.op.prep_lmp.PrepLmp class method) (dpgen2.op.run_dp_train.RunDPTrain class method) (dpgen2.op.run_lmp.RunLmp class method) (dpgen2.op.select_confs.SelectConfs class method) get_reports() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) get_resubmit_keys() (in module dpgen2.entrypoint.submit) get_scheduler_ids() (in module dpgen2.entrypoint.submit) get_stage() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) get_stage_of_iterations() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) get_subkey() (in module dpgen2.utils.dflow_query) global_config_workflow() (in module dpgen2.entrypoint.common) group_size: default_step_config/template_slice_config/group_size (Argument) step_configs/cl_step_config/template_slice_config/group_size (Argument) step_configs/collect_data_config/template_slice_config/group_size (Argument) step_configs/prep_explore_config/template_slice_config/group_size (Argument) step_configs/prep_fp_config/template_slice_config/group_size (Argument) step_configs/prep_train_config/template_slice_config/group_size (Argument) step_configs/run_explore_config/template_slice_config/group_size (Argument) step_configs/run_fp_config/template_slice_config/group_size (Argument) step_configs/run_train_config/template_slice_config/group_size (Argument) step_configs/select_confs_config/template_slice_config/group_size (Argument) template_slice_config/group_size (Argument)

H

HCP (class in dpgen2.conf.unit_cells)

host: bohrium_config/host (Argument)

I

image: default_step_config/template_config/image (Argument) step_configs/cl_step_config/template_config/image (Argument) step_configs/collect_data_config/template_config/image (Argument) step_configs/prep_explore_config/template_config/image (Argument) step_configs/prep_fp_config/template_config/image (Argument) step_configs/prep_train_config/template_config/image (Argument) step_configs/run_explore_config/template_config/image (Argument) step_configs/run_fp_config/template_config/image (Argument) step_configs/run_train_config/template_config/image (Argument) step_configs/select_confs_config/template_config/image (Argument) template_config/image (Argument) incar: fp[vasp]/inputs_config/incar (Argument) incar_from_file() (dpgen2.fp.vasp_input.VaspInputs method) incar_template (dpgen2.fp.vasp_input.VaspInputs property) init_data_prefix: inputs/init_data_prefix (Argument) init_data_sys: inputs/init_data_sys (Argument) init_executor() (in module dpgen2.utils.step_config) init_keys (dpgen2.flow.dpgen_loop.ConcurrentLearning property) init_model_numb_steps (Argument) init_model_numb_steps: init_model_numb_steps: init_model_numb_steps (Argument) train[dp-dist]/config/init_model_numb_steps (Argument) train[dp]/config/init_model_numb_steps (Argument) init_model_old_ratio (Argument) init_model_old_ratio: init_model_old_ratio: init_model_old_ratio (Argument) train[dp-dist]/config/init_model_old_ratio (Argument) train[dp]/config/init_model_old_ratio (Argument) init_model_policy (Argument) init_model_policy: init_model_policy: init_model_policy (Argument) train[dp-dist]/config/init_model_policy (Argument) train[dp]/config/init_model_policy (Argument) init_model_start_lr (Argument) init_model_start_lr: init_model_start_lr: init_model_start_lr (Argument) train[dp-dist]/config/init_model_start_lr (Argument) train[dp]/config/init_model_start_lr (Argument) init_model_start_pref_e (Argument) init_model_start_pref_e: init_model_start_pref_e: init_model_start_pref_e (Argument) train[dp-dist]/config/init_model_start_pref_e (Argument) train[dp]/config/init_model_start_pref_e (Argument)

init_model_start_pref_f (Argument) init_model_start_pref_f: init_model_start_pref_f: init_model_start_pref_f (Argument) train[dp-dist]/config/init_model_start_pref_f (Argument) train[dp]/config/init_model_start_pref_f (Argument) init_model_start_pref_v (Argument) init_model_start_pref_v: init_model_start_pref_v: init_model_start_pref_v (Argument) train[dp-dist]/config/init_model_start_pref_v (Argument) train[dp]/config/init_model_start_pref_v (Argument) init_models_paths: train[dp]/init_models_paths (Argument) input_args() (in module dpgen2.entrypoint.args) input_artifacts (dpgen2.flow.dpgen_loop.ConcurrentLearning property) (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property) (dpgen2.superop.block.ConcurrentLearningBlock property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property) input_files() (dpgen2.fp.deepmd.RunDeepmd method) (dpgen2.fp.gaussian.RunGaussian method) (dpgen2.fp.run_fp.RunFp method) (dpgen2.fp.vasp.RunVasp method) input_parameters (dpgen2.flow.dpgen_loop.ConcurrentLearning property) (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property) (dpgen2.superop.block.ConcurrentLearningBlock property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property) inputs (Argument) inputs: inputs/init_data_prefix (Argument) init_data_prefix: inputs/init_data_sys (Argument) init_data_sys: inputs/mass_map (Argument) mass_map: inputs/mixed_type (Argument) mixed_type: inputs/type_map (Argument) type_map: inputs: inputs (Argument) inputs_config: fp[deepmd]/inputs_config (Argument) fp[gaussian]/inputs_config (Argument) fp[vasp]/inputs_config (Argument)

K

k8s_api_server: bohrium_config/k8s_api_server (Argument) keys (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property) (dpgen2.superop.block.ConcurrentLearningBlock property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property)

keywords: fp[gaussian]/inputs_config/keywords (Argument) keywords_high_multiplicity: fp[gaussian]/inputs_config/keywords_high_multiplicity (Argument) kgamma: fp[vasp]/inputs_config/kgamma (Argument) kspacing: fp[vasp]/inputs_config/kspacing (Argument)

L

lattice: explore[lmp]/configurations[alloy]/lattice (Argument) level_f_hi: explore[lmp]/convergence[adaptive-lower]/level_f_hi (Argument) explore[lmp]/convergence[fixed-levels-max-select]/level_f_hi (Argument) explore[lmp]/convergence[fixed-levels]/level_f_hi (Argument) level_f_lo: explore[lmp]/convergence[fixed-levels-max-select]/level_f_lo (Argument) explore[lmp]/convergence[fixed-levels]/level_f_lo (Argument) level_v_hi: explore[lmp]/convergence[adaptive-lower]/level_v_hi (Argument) explore[lmp]/convergence[fixed-levels-max-select]/level_v_hi (Argument) explore[lmp]/convergence[fixed-levels]/level_v_hi (Argument)

level_v_lo: explore[lmp]/convergence[fixed-levels-max-select]/level_v_lo (Argument) explore[lmp]/convergence[fixed-levels]/level_v_lo (Argument) lmp_args() (dpgen2.op.run_lmp.RunLmp static method) (in module dpgen2.entrypoint.args) lmp_template_fname: task_group_configs[lmp-template]/lmp_template_fname (Argument) lmp_template_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config) LmpTemplateTaskGroup (class in dpgen2.exploration.task.lmp_template_task_group) load_object_from_file() (in module dpgen2.utils.obj_artifact) log: fp[deepmd]/run_config/log (Argument) fp[vasp]/run_config/log (Argument) loop_keys (dpgen2.flow.dpgen_loop.ConcurrentLearning property)

M

main() (in module dpgen2.entrypoint.main) main_parser() (in module dpgen2.entrypoint.main) make_block_optional_parameter() (in module dpgen2.flow.dpgen_loop) make_collect_data_optional_parameter() (in module dpgen2.superop.block) make_concurrent_learning_op() (in module dpgen2.entrypoint.submit) make_cont() (dpgen2.exploration.task.lmp_template_task_group.LmpTemplateTaskGroup method) make_kpoints() (dpgen2.fp.vasp_input.VaspInputs method) make_kspacing_kpoints() (in module dpgen2.fp.vasp_input) make_lmp_input() (in module dpgen2.exploration.task.lmp.lmp_input) make_naive_exploration_scheduler() (in module dpgen2.entrypoint.submit) make_optional_parameter() (in module dpgen2.entrypoint.submit) make_potcar() (dpgen2.fp.vasp_input.VaspInputs method) make_run_dp_train_optional_parameter() (in module dpgen2.superop.block) make_task() (dpgen2.exploration.task.lmp_template_task_group.LmpTemplateTaskGroup method) (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) (dpgen2.exploration.task.stage.ExplorationStage method) make_task_group_from_config() (in module dpgen2.exploration.task.make_task_group_from_config) MakeBlockId (class in dpgen2.flow.dpgen_loop) mass_map: inputs/mass_map (Argument) matched_step_key() (in module dpgen2.utils.dflow_query) MAX_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute) MAX_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute) max_numb_iter: explore[lmp]/max_numb_iter (Argument) MDSettings (class in dpgen2.op.md_settings) MIN_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute) MIN_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute) mixed_type: inputs/mixed_type (Argument) module dpgen2 dpgen2.conf dpgen2.conf.alloy_conf dpgen2.conf.conf_generator dpgen2.conf.file_conf dpgen2.conf.unit_cells dpgen2.constants dpgen2.entrypoint dpgen2.entrypoint.args dpgen2.entrypoint.common dpgen2.entrypoint.download dpgen2.entrypoint.main dpgen2.entrypoint.showkey dpgen2.entrypoint.status dpgen2.entrypoint.submit dpgen2.entrypoint.watch dpgen2.entrypoint.workflow dpgen2.exploration dpgen2.exploration.deviation dpgen2.exploration.deviation.deviation_manager dpgen2.exploration.deviation.deviation_std dpgen2.exploration.render dpgen2.exploration.render.traj_render dpgen2.exploration.render.traj_render_lammps dpgen2.exploration.report dpgen2.exploration.report.report dpgen2.exploration.report.report_adaptive_lower dpgen2.exploration.report.report_trust_levels_base dpgen2.exploration.report.report_trust_levels_max dpgen2.exploration.report.report_trust_levels_random dpgen2.exploration.scheduler dpgen2.exploration.scheduler.convergence_check_stage_scheduler dpgen2.exploration.scheduler.scheduler dpgen2.exploration.scheduler.stage_scheduler dpgen2.exploration.selector dpgen2.exploration.selector.conf_filter dpgen2.exploration.selector.conf_selector dpgen2.exploration.selector.conf_selector_frame dpgen2.exploration.task dpgen2.exploration.task.conf_sampling_task_group dpgen2.exploration.task.lmp dpgen2.exploration.task.lmp.lmp_input dpgen2.exploration.task.lmp_template_task_group dpgen2.exploration.task.make_task_group_from_config dpgen2.exploration.task.npt_task_group dpgen2.exploration.task.stage dpgen2.exploration.task.task dpgen2.flow dpgen2.flow.dpgen_loop dpgen2.fp dpgen2.fp.deepmd dpgen2.fp.gaussian dpgen2.fp.prep_fp dpgen2.fp.run_fp dpgen2.fp.vasp dpgen2.fp.vasp_input dpgen2.op dpgen2.op.collect_data dpgen2.op.md_settings dpgen2.op.prep_dp_train dpgen2.op.prep_lmp dpgen2.op.run_dp_train dpgen2.op.run_lmp dpgen2.op.select_confs dpgen2.superop dpgen2.superop.block dpgen2.superop.prep_run_dp_train dpgen2.superop.prep_run_fp dpgen2.superop.prep_run_lmp dpgen2.utils dpgen2.utils.binary_file_input dpgen2.utils.bohrium_config dpgen2.utils.chdir dpgen2.utils.dflow_config dpgen2.utils.dflow_query dpgen2.utils.download_dpgen2_artifacts dpgen2.utils.obj_artifact dpgen2.utils.run_command dpgen2.utils.step_config

multiplicity: fp[gaussian]/inputs_config/multiplicity (Argument)

N

n_checked_steps: explore[lmp]/convergence[adaptive-lower]/n_checked_steps (Argument) neidelay: task_group_configs[lmp-md]/neidelay (Argument) next_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) no_candidate() (dpgen2.exploration.report.report.ExplorationReport method) no_pbc: task_group_configs[lmp-md]/no_pbc (Argument) normalize() (in module dpgen2.conf.alloy_conf) (in module dpgen2.entrypoint.args) (in module dpgen2.exploration.task.make_task_group_from_config) (in module dpgen2.utils.step_config) normalize_config() (dpgen2.conf.conf_generator.ConfGenerator class method) (dpgen2.fp.run_fp.RunFp class method) (dpgen2.fp.vasp_input.VaspInputs static method) (dpgen2.op.run_dp_train.RunDPTrain static method) (dpgen2.op.run_lmp.RunLmp static method)

nproc: fp[gaussian]/inputs_config/nproc (Argument) npt_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config) NPTTaskGroup (class in dpgen2.exploration.task.npt_task_group) nsteps: task_group_configs[lmp-md]/nsteps (Argument) numb_atoms() (dpgen2.conf.unit_cells.BCC method) (dpgen2.conf.unit_cells.DIAMOND method) (dpgen2.conf.unit_cells.FCC method) (dpgen2.conf.unit_cells.HCP method) (dpgen2.conf.unit_cells.SC method) numb_candi_f: explore[lmp]/convergence[adaptive-lower]/numb_candi_f (Argument) numb_candi_v: explore[lmp]/convergence[adaptive-lower]/numb_candi_v (Argument) numb_confs: explore[lmp]/configurations[alloy]/numb_confs (Argument) numb_models: train[dp]/numb_models (Argument)

O

optional_input_files() (dpgen2.fp.deepmd.RunDeepmd method) (dpgen2.fp.gaussian.RunGaussian method) (dpgen2.fp.run_fp.RunFp method) (dpgen2.fp.vasp.RunVasp method) out: fp[deepmd]/run_config/out (Argument) fp[gaussian]/run_config/out (Argument) fp[vasp]/run_config/out (Argument) output_artifacts (dpgen2.flow.dpgen_loop.ConcurrentLearning property) (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property) (dpgen2.superop.block.ConcurrentLearningBlock property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property)

output_nopbc: explore[lmp]/output_nopbc (Argument) output_parameters (dpgen2.flow.dpgen_loop.ConcurrentLearning property) (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property) (dpgen2.superop.block.ConcurrentLearningBlock property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property)

P

parallelism (Argument) parallelism: parallelism: default_step_config/parallelism (Argument) parallelism (Argument) step_configs/cl_step_config/parallelism (Argument) step_configs/collect_data_config/parallelism (Argument) step_configs/prep_explore_config/parallelism (Argument) step_configs/prep_fp_config/parallelism (Argument) step_configs/prep_train_config/parallelism (Argument) step_configs/run_explore_config/parallelism (Argument) step_configs/run_fp_config/parallelism (Argument) step_configs/run_train_config/parallelism (Argument) step_configs/select_confs_config/parallelism (Argument) parse_args() (in module dpgen2.entrypoint.main) password: bohrium_config/password (Argument) pka_e: task_group_configs[lmp-md]/pka_e (Argument) plan_next_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) plm_template_fname: task_group_configs[lmp-template]/plm_template_fname (Argument) pool_size: default_step_config/template_slice_config/pool_size (Argument) step_configs/cl_step_config/template_slice_config/pool_size (Argument) step_configs/collect_data_config/template_slice_config/pool_size (Argument) step_configs/prep_explore_config/template_slice_config/pool_size (Argument) step_configs/prep_fp_config/template_slice_config/pool_size (Argument) step_configs/prep_train_config/template_slice_config/pool_size (Argument) step_configs/run_explore_config/template_slice_config/pool_size (Argument) step_configs/run_fp_config/template_slice_config/pool_size (Argument) step_configs/run_train_config/template_slice_config/pool_size (Argument) step_configs/select_confs_config/template_slice_config/pool_size (Argument) template_slice_config/pool_size (Argument) poscar_unit() (dpgen2.conf.unit_cells.BCC method) (dpgen2.conf.unit_cells.DIAMOND method) (dpgen2.conf.unit_cells.FCC method) (dpgen2.conf.unit_cells.HCP method) (dpgen2.conf.unit_cells.SC method)

potcars (dpgen2.fp.vasp_input.VaspInputs property) potcars_from_file() (dpgen2.fp.vasp_input.VaspInputs method) pp_files: fp[vasp]/inputs_config/pp_files (Argument) prefix: explore[lmp]/configurations[file]/prefix (Argument) prep_explore_config: step_configs/prep_explore_config (Argument) prep_fp_config: step_configs/prep_fp_config (Argument) prep_task() (dpgen2.fp.deepmd.PrepDeepmd method) (dpgen2.fp.gaussian.PrepGaussian method) (dpgen2.fp.prep_fp.PrepFp method) (dpgen2.fp.vasp.PrepVasp method) prep_train_config: step_configs/prep_train_config (Argument) PrepDeepmd (class in dpgen2.fp.deepmd) PrepDPTrain (class in dpgen2.op.prep_dp_train) PrepExplorationTaskGroup (in module dpgen2.op.prep_lmp) PrepFp (class in dpgen2.fp.prep_fp) PrepGaussian (class in dpgen2.fp.gaussian) PrepLmp (class in dpgen2.op.prep_lmp) PrepRunDPTrain (class in dpgen2.superop.prep_run_dp_train) PrepRunFp (class in dpgen2.superop.prep_run_fp) PrepRunLmp (class in dpgen2.superop.prep_run_lmp) PrepVasp (class in dpgen2.fp.vasp) press: task_group_configs[lmp-md]/press (Argument) print() (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) print_convergence() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) print_header() (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) print_keys_in_nice_format() (in module dpgen2.utils.dflow_query) print_last_iteration() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) print_list_steps() (in module dpgen2.entrypoint.submit) print_op_download_setting() (in module dpgen2.utils.download_dpgen2_artifacts) project_id: bohrium_config/project_id (Argument)

R

randomly_shuffle_models() (in module dpgen2.op.run_lmp) rate_candi_f: explore[lmp]/convergence[adaptive-lower]/rate_candi_f (Argument) rate_candi_v: explore[lmp]/convergence[adaptive-lower]/rate_candi_v (Argument) reached_max_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) record() (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) relative_f_epsilon: task_group_configs[lmp-md]/relative_f_epsilon (Argument) relative_v_epsilon: task_group_configs[lmp-md]/relative_v_epsilon (Argument) remove_pbc: explore[lmp]/configurations[file]/remove_pbc (Argument) replicate: explore[lmp]/configurations[alloy]/replicate (Argument) repo_key: bohrium_config/repo_key (Argument) resubmit_concurrent_learning() (in module dpgen2.entrypoint.submit) retry_on_transient_error: default_step_config/template_config/retry_on_transient_error (Argument) step_configs/cl_step_config/template_config/retry_on_transient_error (Argument) step_configs/collect_data_config/template_config/retry_on_transient_error (Argument) step_configs/prep_explore_config/template_config/retry_on_transient_error (Argument) step_configs/prep_fp_config/template_config/retry_on_transient_error (Argument) step_configs/prep_train_config/template_config/retry_on_transient_error (Argument) step_configs/run_explore_config/template_config/retry_on_transient_error (Argument) step_configs/run_fp_config/template_config/retry_on_transient_error (Argument) step_configs/run_train_config/template_config/retry_on_transient_error (Argument) step_configs/select_confs_config/template_config/retry_on_transient_error (Argument) template_config/retry_on_transient_error (Argument)

revise_by_keys() (in module dpgen2.exploration.task.lmp_template_task_group) revise_lmp_input_dump() (in module dpgen2.exploration.task.lmp_template_task_group) revise_lmp_input_model() (in module dpgen2.exploration.task.lmp_template_task_group) revise_lmp_input_plm() (in module dpgen2.exploration.task.lmp_template_task_group) revisions: task_group_configs[lmp-template]/revisions (Argument) run_command() (in module dpgen2.utils.run_command) run_config: fp[deepmd]/run_config (Argument) fp[gaussian]/run_config (Argument) fp[vasp]/run_config (Argument) run_explore_config: step_configs/run_explore_config (Argument) run_fp_config: step_configs/run_fp_config (Argument) run_task() (dpgen2.fp.deepmd.RunDeepmd method) (dpgen2.fp.gaussian.RunGaussian method) (dpgen2.fp.run_fp.RunFp method) (dpgen2.fp.vasp.RunVasp method) run_train_config: step_configs/run_train_config (Argument) RunDeepmd (class in dpgen2.fp.deepmd) RunDPTrain (class in dpgen2.op.run_dp_train) RunFp (class in dpgen2.fp.run_fp) RunGaussian (class in dpgen2.fp.gaussian) RunLmp (class in dpgen2.op.run_lmp) RunVasp (class in dpgen2.fp.vasp)

S

save_as_file() (dpgen2.utils.binary_file_input.BinaryFileInput method) SC (class in dpgen2.conf.unit_cells) SchedulerWrapper (class in dpgen2.flow.dpgen_loop) select() (dpgen2.exploration.selector.conf_selector.ConfSelector method) (dpgen2.exploration.selector.conf_selector_frame.ConfSelectorFrames method) select_confs_config: step_configs/select_confs_config (Argument) SelectConfs (class in dpgen2.op.select_confs) set_conf() (dpgen2.exploration.task.conf_sampling_task_group.ConfSamplingTaskGroup method) set_directory() (in module dpgen2.utils.chdir) set_lmp() (dpgen2.exploration.task.lmp_template_task_group.LmpTemplateTaskGroup method) set_md() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) showkey() (in module dpgen2.entrypoint.showkey) shuffle_models (Argument) shuffle_models: shuffle_models: explore[lmp]/config/shuffle_models (Argument) shuffle_models (Argument) skip_training() (dpgen2.op.run_dp_train.RunDPTrain static method) sort_slice_ops() (in module dpgen2.utils.dflow_query) stages: explore[lmp]/stages (Argument) StageScheduler (class in dpgen2.exploration.scheduler.stage_scheduler) status() (in module dpgen2.entrypoint.status) step_conf_args() (in module dpgen2.utils.step_config) step_configs (Argument) step_configs: step_configs/cl_step_config (Argument) cl_step_config: step_configs/cl_step_config/continue_on_failed (Argument) continue_on_failed: step_configs/cl_step_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/cl_step_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/cl_step_config/executor (Argument) executor: step_configs/cl_step_config/executor/type (Argument) type: step_configs/cl_step_config/parallelism (Argument) parallelism: step_configs/cl_step_config/template_config (Argument) template_config: step_configs/cl_step_config/template_config/envs (Argument) envs: step_configs/cl_step_config/template_config/image (Argument) image: step_configs/cl_step_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/cl_step_config/template_config/timeout (Argument) timeout: step_configs/cl_step_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/cl_step_config/template_slice_config (Argument) template_slice_config: step_configs/cl_step_config/template_slice_config/group_size (Argument) group_size: step_configs/cl_step_config/template_slice_config/pool_size (Argument) pool_size: step_configs/collect_data_config (Argument) collect_data_config: step_configs/collect_data_config/continue_on_failed (Argument) continue_on_failed: step_configs/collect_data_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/collect_data_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/collect_data_config/executor (Argument) executor: step_configs/collect_data_config/executor/type (Argument) type: step_configs/collect_data_config/parallelism (Argument) parallelism: step_configs/collect_data_config/template_config (Argument) template_config: step_configs/collect_data_config/template_config/envs (Argument) envs: step_configs/collect_data_config/template_config/image (Argument) image: step_configs/collect_data_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/collect_data_config/template_config/timeout (Argument) timeout: step_configs/collect_data_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/collect_data_config/template_slice_config (Argument) template_slice_config: step_configs/collect_data_config/template_slice_config/group_size (Argument) group_size: step_configs/collect_data_config/template_slice_config/pool_size (Argument) pool_size: step_configs/prep_explore_config (Argument) prep_explore_config: step_configs/prep_explore_config/continue_on_failed (Argument) continue_on_failed: step_configs/prep_explore_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/prep_explore_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/prep_explore_config/executor (Argument) executor: step_configs/prep_explore_config/executor/type (Argument) type: step_configs/prep_explore_config/parallelism (Argument) parallelism: step_configs/prep_explore_config/template_config (Argument) template_config: step_configs/prep_explore_config/template_config/envs (Argument) envs: step_configs/prep_explore_config/template_config/image (Argument) image: step_configs/prep_explore_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/prep_explore_config/template_config/timeout (Argument) timeout: step_configs/prep_explore_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/prep_explore_config/template_slice_config (Argument) template_slice_config: step_configs/prep_explore_config/template_slice_config/group_size (Argument) group_size: step_configs/prep_explore_config/template_slice_config/pool_size (Argument) pool_size: step_configs/prep_fp_config (Argument) prep_fp_config: step_configs/prep_fp_config/continue_on_failed (Argument) continue_on_failed: step_configs/prep_fp_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/prep_fp_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/prep_fp_config/executor (Argument) executor: step_configs/prep_fp_config/executor/type (Argument) type: step_configs/prep_fp_config/parallelism (Argument) parallelism: step_configs/prep_fp_config/template_config (Argument) template_config: step_configs/prep_fp_config/template_config/envs (Argument) envs: step_configs/prep_fp_config/template_config/image (Argument) image: step_configs/prep_fp_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/prep_fp_config/template_config/timeout (Argument) timeout: step_configs/prep_fp_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/prep_fp_config/template_slice_config (Argument) template_slice_config: step_configs/prep_fp_config/template_slice_config/group_size (Argument) group_size: step_configs/prep_fp_config/template_slice_config/pool_size (Argument) pool_size: step_configs/prep_train_config (Argument) prep_train_config: step_configs/prep_train_config/continue_on_failed (Argument) continue_on_failed: step_configs/prep_train_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/prep_train_config/continue_on_success_ratio (Argument) continue_on_success_ratio:

step_configs/prep_train_config/executor (Argument) executor: step_configs/prep_train_config/executor/type (Argument) type: step_configs/prep_train_config/parallelism (Argument) parallelism: step_configs/prep_train_config/template_config (Argument) template_config: step_configs/prep_train_config/template_config/envs (Argument) envs: step_configs/prep_train_config/template_config/image (Argument) image: step_configs/prep_train_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/prep_train_config/template_config/timeout (Argument) timeout: step_configs/prep_train_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/prep_train_config/template_slice_config (Argument) template_slice_config: step_configs/prep_train_config/template_slice_config/group_size (Argument) group_size: step_configs/prep_train_config/template_slice_config/pool_size (Argument) pool_size: step_configs/run_explore_config (Argument) run_explore_config: step_configs/run_explore_config/continue_on_failed (Argument) continue_on_failed: step_configs/run_explore_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/run_explore_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/run_explore_config/executor (Argument) executor: step_configs/run_explore_config/executor/type (Argument) type: step_configs/run_explore_config/parallelism (Argument) parallelism: step_configs/run_explore_config/template_config (Argument) template_config: step_configs/run_explore_config/template_config/envs (Argument) envs: step_configs/run_explore_config/template_config/image (Argument) image: step_configs/run_explore_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/run_explore_config/template_config/timeout (Argument) timeout: step_configs/run_explore_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/run_explore_config/template_slice_config (Argument) template_slice_config: step_configs/run_explore_config/template_slice_config/group_size (Argument) group_size: step_configs/run_explore_config/template_slice_config/pool_size (Argument) pool_size: step_configs/run_fp_config (Argument) run_fp_config: step_configs/run_fp_config/continue_on_failed (Argument) continue_on_failed: step_configs/run_fp_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/run_fp_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/run_fp_config/executor (Argument) executor: step_configs/run_fp_config/executor/type (Argument) type: step_configs/run_fp_config/parallelism (Argument) parallelism: step_configs/run_fp_config/template_config (Argument) template_config: step_configs/run_fp_config/template_config/envs (Argument) envs: step_configs/run_fp_config/template_config/image (Argument) image: step_configs/run_fp_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/run_fp_config/template_config/timeout (Argument) timeout: step_configs/run_fp_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/run_fp_config/template_slice_config (Argument) template_slice_config: step_configs/run_fp_config/template_slice_config/group_size (Argument) group_size: step_configs/run_fp_config/template_slice_config/pool_size (Argument) pool_size: step_configs/run_train_config (Argument) run_train_config: step_configs/run_train_config/continue_on_failed (Argument) continue_on_failed: step_configs/run_train_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/run_train_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/run_train_config/executor (Argument) executor: step_configs/run_train_config/executor/type (Argument) type: step_configs/run_train_config/parallelism (Argument) parallelism: step_configs/run_train_config/template_config (Argument) template_config: step_configs/run_train_config/template_config/envs (Argument) envs: step_configs/run_train_config/template_config/image (Argument) image: step_configs/run_train_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/run_train_config/template_config/timeout (Argument) timeout: step_configs/run_train_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/run_train_config/template_slice_config (Argument) template_slice_config: step_configs/run_train_config/template_slice_config/group_size (Argument) group_size: step_configs/run_train_config/template_slice_config/pool_size (Argument) pool_size: step_configs/select_confs_config (Argument) select_confs_config: step_configs/select_confs_config/continue_on_failed (Argument) continue_on_failed: step_configs/select_confs_config/continue_on_num_success (Argument) continue_on_num_success: step_configs/select_confs_config/continue_on_success_ratio (Argument) continue_on_success_ratio: step_configs/select_confs_config/executor (Argument) executor: step_configs/select_confs_config/executor/type (Argument) type: step_configs/select_confs_config/parallelism (Argument) parallelism: step_configs/select_confs_config/template_config (Argument) template_config: step_configs/select_confs_config/template_config/envs (Argument) envs: step_configs/select_confs_config/template_config/image (Argument) image: step_configs/select_confs_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: step_configs/select_confs_config/template_config/timeout (Argument) timeout: step_configs/select_confs_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: step_configs/select_confs_config/template_slice_config (Argument) template_slice_config: step_configs/select_confs_config/template_slice_config/group_size (Argument) group_size: step_configs/select_confs_config/template_slice_config/pool_size (Argument) pool_size: step_configs: step_configs (Argument) storage_client: bohrium_config/storage_client (Argument) student_model_path: train[dp-dist]/student_model_path (Argument) submit_args() (in module dpgen2.entrypoint.args) submit_concurrent_learning() (in module dpgen2.entrypoint.submit) successful_step_keys() (in module dpgen2.entrypoint.submit)

T

task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config) task_group_configs (Argument) task_group_configs: task_group_configs/type (Argument) type: task_group_configs: task_group_configs (Argument) task_group_configs[lmp-md]/dt (Argument) dt: task_group_configs[lmp-md]/ens (Argument) ens: task_group_configs[lmp-md]/neidelay (Argument) neidelay: task_group_configs[lmp-md]/no_pbc (Argument) no_pbc: task_group_configs[lmp-md]/nsteps (Argument) nsteps: task_group_configs[lmp-md]/pka_e (Argument) pka_e: task_group_configs[lmp-md]/press (Argument) press: task_group_configs[lmp-md]/relative_f_epsilon (Argument) relative_f_epsilon: task_group_configs[lmp-md]/relative_v_epsilon (Argument) relative_v_epsilon: task_group_configs[lmp-md]/tau_p (Argument) tau_p: task_group_configs[lmp-md]/tau_t (Argument) tau_t: task_group_configs[lmp-md]/temps (Argument) temps: task_group_configs[lmp-md]/trj_freq (Argument) trj_freq: task_group_configs[lmp-md]/use_clusters (Argument) use_clusters: task_group_configs[lmp-template]/lmp_template_fname (Argument) lmp_template_fname: task_group_configs[lmp-template]/plm_template_fname (Argument) plm_template_fname: task_group_configs[lmp-template]/revisions (Argument) revisions: task_group_configs[lmp-template]/traj_freq (Argument) traj_freq: task_list (dpgen2.exploration.task.task.ExplorationTaskGroup property) (dpgen2.exploration.task.task.FooTaskGroup property) task_max: fp[deepmd]/task_max (Argument) fp[gaussian]/task_max (Argument) fp[vasp]/task_max (Argument) tau_p: task_group_configs[lmp-md]/tau_p (Argument) tau_t: task_group_configs[lmp-md]/tau_t (Argument) teacher_model_path (Argument) teacher_model_path: teacher_model_path: explore[lmp]/config/teacher_model_path (Argument) fp[deepmd]/run_config/teacher_model_path (Argument) teacher_model_path (Argument) template_conf_args() (in module dpgen2.utils.step_config) template_config (Argument) template_config: template_config/envs (Argument) envs: template_config/image (Argument) image: template_config/retry_on_transient_error (Argument) retry_on_transient_error: template_config/timeout (Argument) timeout: template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: template_config: default_step_config/template_config (Argument) step_configs/cl_step_config/template_config (Argument) step_configs/collect_data_config/template_config (Argument) step_configs/prep_explore_config/template_config (Argument) step_configs/prep_fp_config/template_config (Argument) step_configs/prep_train_config/template_config (Argument) step_configs/run_explore_config/template_config (Argument) step_configs/run_fp_config/template_config (Argument) step_configs/run_train_config/template_config (Argument) step_configs/select_confs_config/template_config (Argument) template_config (Argument) template_script: train[dp-dist]/template_script (Argument) train[dp]/template_script (Argument) template_slice_conf_args() (in module dpgen2.utils.step_config) template_slice_config (Argument) template_slice_config: template_slice_config/group_size (Argument) group_size: template_slice_config/pool_size (Argument) pool_size: template_slice_config: default_step_config/template_slice_config (Argument) step_configs/cl_step_config/template_slice_config (Argument) step_configs/collect_data_config/template_slice_config (Argument) step_configs/prep_explore_config/template_slice_config (Argument) step_configs/prep_fp_config/template_slice_config (Argument) step_configs/prep_train_config/template_slice_config (Argument) step_configs/run_explore_config/template_slice_config (Argument) step_configs/run_fp_config/template_slice_config (Argument) step_configs/run_train_config/template_slice_config (Argument) step_configs/select_confs_config/template_slice_config (Argument) template_slice_config (Argument)

temps: task_group_configs[lmp-md]/temps (Argument) timeout: default_step_config/template_config/timeout (Argument) step_configs/cl_step_config/template_config/timeout (Argument) step_configs/collect_data_config/template_config/timeout (Argument) step_configs/prep_explore_config/template_config/timeout (Argument) step_configs/prep_fp_config/template_config/timeout (Argument) step_configs/prep_train_config/template_config/timeout (Argument) step_configs/run_explore_config/template_config/timeout (Argument) step_configs/run_fp_config/template_config/timeout (Argument) step_configs/run_train_config/template_config/timeout (Argument) step_configs/select_confs_config/template_config/timeout (Argument) template_config/timeout (Argument) timeout_as_transient_error: default_step_config/template_config/timeout_as_transient_error (Argument) step_configs/cl_step_config/template_config/timeout_as_transient_error (Argument) step_configs/collect_data_config/template_config/timeout_as_transient_error (Argument) step_configs/prep_explore_config/template_config/timeout_as_transient_error (Argument) step_configs/prep_fp_config/template_config/timeout_as_transient_error (Argument) step_configs/prep_train_config/template_config/timeout_as_transient_error (Argument) step_configs/run_explore_config/template_config/timeout_as_transient_error (Argument) step_configs/run_fp_config/template_config/timeout_as_transient_error (Argument) step_configs/run_train_config/template_config/timeout_as_transient_error (Argument) step_configs/select_confs_config/template_config/timeout_as_transient_error (Argument) template_config/timeout_as_transient_error (Argument) to_str() (dpgen2.op.md_settings.MDSettings method) train (Argument) train: train/type (Argument) type: train: train (Argument) train[dp-dist]/config (Argument) config: train[dp-dist]/config/init_model_numb_steps (Argument) init_model_numb_steps: train[dp-dist]/config/init_model_old_ratio (Argument) init_model_old_ratio: train[dp-dist]/config/init_model_policy (Argument) init_model_policy: train[dp-dist]/config/init_model_start_lr (Argument) init_model_start_lr: train[dp-dist]/config/init_model_start_pref_e (Argument) init_model_start_pref_e: train[dp-dist]/config/init_model_start_pref_f (Argument) init_model_start_pref_f: train[dp-dist]/config/init_model_start_pref_v (Argument) init_model_start_pref_v: train[dp-dist]/student_model_path (Argument) student_model_path: train[dp-dist]/template_script (Argument) template_script: train[dp]/config (Argument) config: train[dp]/config/init_model_numb_steps (Argument) init_model_numb_steps: train[dp]/config/init_model_old_ratio (Argument) init_model_old_ratio: train[dp]/config/init_model_policy (Argument) init_model_policy: train[dp]/config/init_model_start_lr (Argument) init_model_start_lr: train[dp]/config/init_model_start_pref_e (Argument) init_model_start_pref_e: train[dp]/config/init_model_start_pref_f (Argument) init_model_start_pref_f: train[dp]/config/init_model_start_pref_v (Argument) init_model_start_pref_v: train[dp]/init_models_paths (Argument) init_models_paths: train[dp]/numb_models (Argument) numb_models: train[dp]/template_script (Argument) template_script: training_args() (dpgen2.op.run_dp_train.RunDPTrain static method) traj_freq: task_group_configs[lmp-template]/traj_freq (Argument) TrajRender (class in dpgen2.exploration.render.traj_render) TrajRenderLammps (class in dpgen2.exploration.render.traj_render_lammps) trj_freq: task_group_configs[lmp-md]/trj_freq (Argument) type: default_step_config/executor/type (Argument) executor/type (Argument) explore/type (Argument) explore[lmp]/configurations/type (Argument) explore[lmp]/convergence/type (Argument) fp/type (Argument) step_configs/cl_step_config/executor/type (Argument) step_configs/collect_data_config/executor/type (Argument) step_configs/prep_explore_config/executor/type (Argument) step_configs/prep_fp_config/executor/type (Argument) step_configs/prep_train_config/executor/type (Argument) step_configs/run_explore_config/executor/type (Argument) step_configs/run_fp_config/executor/type (Argument) step_configs/run_train_config/executor/type (Argument) step_configs/select_confs_config/executor/type (Argument) task_group_configs/type (Argument) train/type (Argument) type_map: inputs/type_map (Argument)

U

update_finished_steps() (in module dpgen2.entrypoint.watch) update_reuse_step_scheduler() (in module dpgen2.entrypoint.submit) upload_python_packages (Argument) upload_python_packages: upload_python_packages: upload_python_packages (Argument)

use_clusters: task_group_configs[lmp-md]/use_clusters (Argument) username: bohrium_config/username (Argument)

V

validate_trajs() (dpgen2.op.select_confs.SelectConfs static method) variant_conf() (in module dpgen2.entrypoint.args) variant_conv() (in module dpgen2.entrypoint.args) variant_executor() (in module dpgen2.utils.step_config)

variant_explore() (in module dpgen2.entrypoint.args) variant_fp() (in module dpgen2.entrypoint.args) variant_task_group() (in module dpgen2.exploration.task.make_task_group_from_config) variant_train() (in module dpgen2.entrypoint.args) VaspInputs (class in dpgen2.fp.vasp_input)

W

watch() (in module dpgen2.entrypoint.watch) workflow_concurrent_learning() (in module dpgen2.entrypoint.submit)

workflow_config_from_dict() (in module dpgen2.utils.dflow_config) write_data_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method) write_other_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method)