Index

A

accurate_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method) (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method) add() (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_task() (dpgen2.exploration.task.task.ExplorationTaskGroup method) add_task_group() (dpgen2.exploration.task.stage.ExplorationStage method) AlloyConf (class in dpgen2.utils.alloy_conf) atom_pert_dist (Argument) atom_pert_dist: atom_pert_dist: atom_pert_dist (Argument)

B

BCC (class in dpgen2.utils.unit_cells)

C

calculate_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport static method) candidate_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method) (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method) cell_pert_frac (Argument) cell_pert_frac: cell_pert_frac: cell_pert_frac (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.report.trajs_report.TrajsExplorationReport 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:, [1] command: command (Argument), [1] explore[lmp]/config/command (Argument) fp[vasp]/config/command (Argument) complete() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) concentration (Argument) concentration: concentration: 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) config: explore[lmp]/config (Argument) fp[vasp]/config (Argument) train[dp]/config (Argument) config_args() (in module dpgen2.op.run_dp_train) (in module dpgen2.op.run_lmp) (in module dpgen2.op.run_vasp) configuration_prefix: explore[lmp]/configuration_prefix (Argument) configurations: explore[lmp]/configurations (Argument) ConfSelector (class in dpgen2.exploration.selector.conf_selector)

ConfSelectorLammpsFrames (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]/conv_accuracy (Argument) converged() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) (dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method) ConvergenceCheckStageScheduler (class in dpgen2.exploration.scheduler.convergence_check_stage_scheduler)

D

decide_init_model() (dpgen2.op.run_dp_train.RunDPTrain static method) 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/executor[lebesgue_v2]/extra (Argument) extra: default_step_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: default_step_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: default_step_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: default_step_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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: default_step_config (Argument) default_step_config_args() (in module dpgen2.entrypoint.submit_args) dflow_conf_args() (in module dpgen2.entrypoint.submit_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() (in module dpgen2.utils.dflow_config) dflow_s3_config_lower() (in module dpgen2.utils.dflow_config) DIAMOND (class in dpgen2.utils.unit_cells) download() (in module dpgen2.entrypoint.download) download_dpgen2_artifacts() (in module dpgen2.utils.download_dpgen2_artifacts) DownloadDefinition (class in dpgen2.utils.download_dpgen2_artifacts) dp_train_args() (in module dpgen2.entrypoint.submit_args) dpgen2 module dpgen2.constants module dpgen2.entrypoint module dpgen2.entrypoint.download module dpgen2.entrypoint.main module dpgen2.entrypoint.showkey module dpgen2.entrypoint.status module dpgen2.entrypoint.submit module dpgen2.entrypoint.submit_args module dpgen2.entrypoint.watch module dpgen2.exploration module dpgen2.exploration.report module dpgen2.exploration.report.naive_report module dpgen2.exploration.report.report module dpgen2.exploration.report.trajs_report 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.selector.trust_level module dpgen2.exploration.task module dpgen2.exploration.task.lmp module dpgen2.exploration.task.lmp.lmp_input 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.vasp 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.prep_vasp module dpgen2.op.run_dp_train module dpgen2.op.run_lmp module dpgen2.op.run_vasp 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.alloy_conf 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 dpgen2.utils.unit_cells module dpgen_step_config_args() (in module dpgen2.entrypoint.submit_args) dump_object_to_file() (in module dpgen2.utils.obj_artifact)

E

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.op.collect_data.CollectData method) (dpgen2.op.prep_dp_train.PrepDPTrain method) (dpgen2.op.prep_lmp.PrepLmp method) (dpgen2.op.prep_vasp.PrepVasp method) (dpgen2.op.run_dp_train.RunDPTrain method) (dpgen2.op.run_lmp.RunLmp method) (dpgen2.op.run_vasp.RunVasp method) (dpgen2.op.select_confs.SelectConfs method) 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) executor[lebesgue_v2]/extra (Argument) extra: executor[lebesgue_v2]/extra/job_type (Argument) job_type: executor[lebesgue_v2]/extra/program_id (Argument) program_id: executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug:

expand_idx() (in module dpgen2.entrypoint.submit) expand_sys_str() (in module dpgen2.entrypoint.submit) ExplorationReport (class in dpgen2.exploration.report.report) 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]/configuration_prefix (Argument) configuration_prefix: explore[lmp]/configurations (Argument) configurations: explore[lmp]/conv_accuracy (Argument) conv_accuracy: explore[lmp]/f_trust_hi (Argument) f_trust_hi: explore[lmp]/f_trust_lo (Argument) f_trust_lo: explore[lmp]/fatal_at_max (Argument) fatal_at_max: explore[lmp]/max_numb_iter (Argument) max_numb_iter: explore[lmp]/stages (Argument) stages: explore[lmp]/v_trust_hi (Argument) v_trust_hi: explore[lmp]/v_trust_lo (Argument) v_trust_lo: extra: default_step_config/executor[lebesgue_v2]/extra (Argument) executor[lebesgue_v2]/extra (Argument) step_configs/cl_step_config/executor[lebesgue_v2]/extra (Argument) step_configs/collect_data_config/executor[lebesgue_v2]/extra (Argument) step_configs/prep_explore_config/executor[lebesgue_v2]/extra (Argument) step_configs/prep_fp_config/executor[lebesgue_v2]/extra (Argument) step_configs/prep_train_config/executor[lebesgue_v2]/extra (Argument) step_configs/run_explore_config/executor[lebesgue_v2]/extra (Argument) step_configs/run_fp_config/executor[lebesgue_v2]/extra (Argument) step_configs/run_train_config/executor[lebesgue_v2]/extra (Argument) step_configs/select_confs_config/executor[lebesgue_v2]/extra (Argument)

F

f_trust_hi: explore[lmp]/f_trust_hi (Argument) f_trust_lo: explore[lmp]/f_trust_lo (Argument) failed_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method) (dpgen2.exploration.report.report.ExplorationReport method) (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method) fatal_at_max: explore[lmp]/fatal_at_max (Argument) FCC (class in dpgen2.utils.unit_cells) files() (dpgen2.exploration.task.task.ExplorationTask method) find_slice_ranges() (in module dpgen2.utils.dflow_query) fmt (Argument) fmt: fmt: fmt (Argument) FooTask (class in dpgen2.exploration.task.task) FooTaskGroup (class in dpgen2.exploration.task.task) fp (Argument) fp:

fp/type (Argument) type: fp: fp (Argument) fp[vasp]/config (Argument) config: fp[vasp]/config/command (Argument) command: fp[vasp]/config/log (Argument) log: fp[vasp]/config/out (Argument) out: fp[vasp]/incar (Argument) incar: fp[vasp]/pp_files (Argument) pp_files: fp[vasp]/task_max (Argument) task_max:

G

gen_box() (dpgen2.utils.unit_cells.BCC method) (dpgen2.utils.unit_cells.DIAMOND method) (dpgen2.utils.unit_cells.FCC method) (dpgen2.utils.unit_cells.HCP method) (dpgen2.utils.unit_cells.SC method) gen_doc() (in module dpgen2.entrypoint.submit_args) (in module dpgen2.utils.alloy_conf) (in module dpgen2.utils.step_config) generate_alloy_conf_args() (in module dpgen2.utils.alloy_conf) generate_alloy_conf_file_content() (in module dpgen2.utils.alloy_conf) generate_file_content() (dpgen2.utils.alloy_conf.AlloyConf method) generate_systems() (dpgen2.utils.alloy_conf.AlloyConf method) generate_unit_cell() (in module dpgen2.utils.unit_cells) get_candidates() (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method) get_convergence_ratio() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) get_input_sign() (dpgen2.flow.dpgen_loop.MakeBlockId class method) (dpgen2.flow.dpgen_loop.SchedulerWrapper 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.prep_vasp.PrepVasp class method) (dpgen2.op.run_dp_train.RunDPTrain class method) (dpgen2.op.run_lmp.RunLmp class method) (dpgen2.op.run_vasp.RunVasp 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_output_sign() (dpgen2.flow.dpgen_loop.MakeBlockId class method) (dpgen2.flow.dpgen_loop.SchedulerWrapper 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.prep_vasp.PrepVasp class method) (dpgen2.op.run_dp_train.RunDPTrain class method) (dpgen2.op.run_lmp.RunLmp class method) (dpgen2.op.run_vasp.RunVasp class method) (dpgen2.op.select_confs.SelectConfs class method) 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)

H

HCP (class in dpgen2.utils.unit_cells)

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]/incar (Argument) incar_from_file() (dpgen2.fp.vasp.VaspInputs method) incar_template (dpgen2.fp.vasp.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]/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]/config/init_model_old_ratio (Argument) init_model_policy (Argument) init_model_policy: init_model_policy: 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]/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]/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]/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]/config/init_model_start_pref_v (Argument) input_args() (in module dpgen2.entrypoint.submit_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_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/type_map (Argument) type_map: inputs: inputs (Argument)

J

job_type: default_step_config/executor[lebesgue_v2]/extra/job_type (Argument) executor[lebesgue_v2]/extra/job_type (Argument) step_configs/cl_step_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/collect_data_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/prep_explore_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/prep_fp_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/prep_train_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/run_explore_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/run_fp_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/run_train_config/executor[lebesgue_v2]/extra/job_type (Argument) step_configs/select_confs_config/executor[lebesgue_v2]/extra/job_type (Argument)

K

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)

L

lattice (Argument) lattice: lattice: lattice (Argument) lebesgue_conf_args() (in module dpgen2.entrypoint.submit_args) lebesgue_context_config (Argument) lebesgue_context_config: lebesgue_context_config: lebesgue_context_config (Argument) lebesgue_executor_args() (in module dpgen2.utils.step_config) lebesgue_extra_args() (in module dpgen2.utils.step_config) level_f_hi (dpgen2.exploration.selector.trust_level.TrustLevel property)

level_f_lo (dpgen2.exploration.selector.trust_level.TrustLevel property) level_v_hi (dpgen2.exploration.selector.trust_level.TrustLevel property) level_v_lo (dpgen2.exploration.selector.trust_level.TrustLevel property) lmp_args() (dpgen2.op.run_lmp.RunLmp static method) (in module dpgen2.entrypoint.submit_args) load_object_from_file() (in module dpgen2.utils.obj_artifact) log (Argument) log: log: fp[vasp]/config/log (Argument) 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_concurrent_learning_op() (in module dpgen2.entrypoint.submit) make_conf_list() (in module dpgen2.entrypoint.submit) make_kpoints() (dpgen2.fp.vasp.VaspInputs method) make_kspacing_kpoints() (in module dpgen2.fp.vasp) make_lmp_input() (in module dpgen2.exploration.task.lmp.lmp_input) make_naive_exploration_scheduler() (in module dpgen2.entrypoint.submit) make_potcar() (dpgen2.fp.vasp.VaspInputs method) make_task() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) (dpgen2.exploration.task.stage.ExplorationStage method) MakeBlockId (class in dpgen2.flow.dpgen_loop) mass_map: inputs/mass_map (Argument) matched_step_key() (in module dpgen2.utils.dflow_query) max_numb_iter: explore[lmp]/max_numb_iter (Argument) MDSettings (class in dpgen2.op.md_settings) module dpgen2 dpgen2.constants dpgen2.entrypoint dpgen2.entrypoint.download dpgen2.entrypoint.main dpgen2.entrypoint.showkey dpgen2.entrypoint.status dpgen2.entrypoint.submit dpgen2.entrypoint.submit_args dpgen2.entrypoint.watch dpgen2.exploration dpgen2.exploration.report dpgen2.exploration.report.naive_report dpgen2.exploration.report.report dpgen2.exploration.report.trajs_report 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.selector.trust_level dpgen2.exploration.task dpgen2.exploration.task.lmp dpgen2.exploration.task.lmp.lmp_input dpgen2.exploration.task.npt_task_group dpgen2.exploration.task.stage dpgen2.exploration.task.task dpgen2.flow dpgen2.flow.dpgen_loop dpgen2.fp dpgen2.fp.vasp dpgen2.op dpgen2.op.collect_data dpgen2.op.md_settings dpgen2.op.prep_dp_train dpgen2.op.prep_lmp dpgen2.op.prep_vasp dpgen2.op.run_dp_train dpgen2.op.run_lmp dpgen2.op.run_vasp 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.alloy_conf 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 dpgen2.utils.unit_cells

N

NaiveExplorationReport (class in dpgen2.exploration.report.naive_report) normalize() (in module dpgen2.entrypoint.submit_args) (in module dpgen2.utils.alloy_conf) (in module dpgen2.utils.step_config) normalize_config() (dpgen2.op.run_dp_train.RunDPTrain static method) (dpgen2.op.run_lmp.RunLmp static method) (dpgen2.op.run_vasp.RunVasp static method) NPTTaskGroup (class in dpgen2.exploration.task.npt_task_group) numb_atoms() (dpgen2.utils.unit_cells.BCC method) (dpgen2.utils.unit_cells.DIAMOND method) (dpgen2.utils.unit_cells.FCC method) (dpgen2.utils.unit_cells.HCP method) (dpgen2.utils.unit_cells.SC method)

numb_confs (Argument) numb_confs: numb_confs: numb_confs (Argument) numb_models: train[dp]/numb_models (Argument)

O

out (Argument) out: out: fp[vasp]/config/out (Argument) 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_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) 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) poscar_unit() (dpgen2.utils.unit_cells.BCC method) (dpgen2.utils.unit_cells.DIAMOND method) (dpgen2.utils.unit_cells.FCC method) (dpgen2.utils.unit_cells.HCP method) (dpgen2.utils.unit_cells.SC method) potcars (dpgen2.fp.vasp.VaspInputs property) potcars_from_file() (dpgen2.fp.vasp.VaspInputs method) pp_files: fp[vasp]/pp_files (Argument)

prep_explore_config: step_configs/prep_explore_config (Argument) prep_fp_config: step_configs/prep_fp_config (Argument) prep_train_config: step_configs/prep_train_config (Argument) PrepDPTrain (class in dpgen2.op.prep_dp_train) PrepExplorationTaskGroup (in module dpgen2.op.prep_lmp) 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.op.prep_vasp) print_convergence() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method) print_keys_in_nice_format() (in module dpgen2.utils.dflow_query) print_list_steps() (in module dpgen2.entrypoint.submit) program_id: default_step_config/executor[lebesgue_v2]/extra/program_id (Argument) executor[lebesgue_v2]/extra/program_id (Argument) step_configs/cl_step_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/collect_data_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/prep_explore_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/prep_fp_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/prep_train_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/run_explore_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/run_fp_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/run_train_config/executor[lebesgue_v2]/extra/program_id (Argument) step_configs/select_confs_config/executor[lebesgue_v2]/extra/program_id (Argument)

R

ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method) reached_max_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method) record_one_traj() (dpgen2.exploration.selector.conf_selector_frame.ConfSelectorLammpsFrames method) record_traj() (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method) replicate (Argument) replicate: replicate: replicate (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)

run_command() (in module dpgen2.utils.run_command) run_explore_config: step_configs/run_explore_config (Argument) run_fp_config: step_configs/run_fp_config (Argument) run_train_config: step_configs/run_train_config (Argument) RunDPTrain (class in dpgen2.op.run_dp_train) RunLmp (class in dpgen2.op.run_lmp) RunVasp (class in dpgen2.op.run_vasp)

S

s3_config (Argument) s3_config: s3_config: s3_config (Argument) SC (class in dpgen2.utils.unit_cells) scass_type: default_step_config/executor[lebesgue_v2]/extra/scass_type (Argument) executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/cl_step_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/collect_data_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/prep_explore_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/prep_fp_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/prep_train_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/run_explore_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/run_fp_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/run_train_config/executor[lebesgue_v2]/extra/scass_type (Argument) step_configs/select_confs_config/executor[lebesgue_v2]/extra/scass_type (Argument) SchedulerWrapper (class in dpgen2.flow.dpgen_loop) select() (dpgen2.exploration.selector.conf_selector.ConfSelector method) (dpgen2.exploration.selector.conf_selector_frame.ConfSelectorLammpsFrames method) select_confs_config: step_configs/select_confs_config (Argument) SelectConfs (class in dpgen2.op.select_confs) set_conf() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) set_directory() (in module dpgen2.utils.chdir) set_md() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) showkey() (in module dpgen2.entrypoint.showkey) 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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/cl_step_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/cl_step_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/cl_step_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/cl_step_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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/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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/collect_data_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/collect_data_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/collect_data_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/collect_data_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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/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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/prep_explore_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/prep_explore_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/prep_explore_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/prep_explore_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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_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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/prep_fp_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/prep_fp_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/prep_fp_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/prep_fp_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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_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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/prep_train_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/prep_train_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/prep_train_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/prep_train_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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/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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/run_explore_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/run_explore_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/run_explore_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/run_explore_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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_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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/run_fp_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/run_fp_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/run_fp_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/run_fp_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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_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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/run_train_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/run_train_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/run_train_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/run_train_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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/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/executor[lebesgue_v2]/extra (Argument) extra: step_configs/select_confs_config/executor[lebesgue_v2]/extra/job_type (Argument) job_type: step_configs/select_confs_config/executor[lebesgue_v2]/extra/program_id (Argument) program_id: step_configs/select_confs_config/executor[lebesgue_v2]/extra/scass_type (Argument) scass_type: step_configs/select_confs_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_cover_cmd_escape_bug: 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: step_configs (Argument) submit_args() (in module dpgen2.entrypoint.submit_args) submit_concurrent_learning() (in module dpgen2.entrypoint.submit) successful_step_keys() (in module dpgen2.entrypoint.submit)

T

task_list (dpgen2.exploration.task.task.ExplorationTaskGroup property) (dpgen2.exploration.task.task.FooTaskGroup property) task_max: fp[vasp]/task_max (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_cover_cmd_escape_bug: default_step_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/cl_step_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/collect_data_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/prep_explore_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/prep_fp_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/prep_train_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/run_explore_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/run_fp_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/run_train_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) step_configs/select_confs_config/executor[lebesgue_v2]/extra/template_cover_cmd_escape_bug (Argument) template_script: train[dp]/template_script (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]/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]/numb_models (Argument) numb_models: train[dp]/template_script (Argument) template_script: training_args() (dpgen2.op.run_dp_train.RunDPTrain static method) TrajsExplorationReport (class in dpgen2.exploration.report.trajs_report) TrustLevel (class in dpgen2.exploration.selector.trust_level) type: default_step_config/executor/type (Argument) executor/type (Argument) explore/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) train/type (Argument) type_map (Argument) type_map: type_map: inputs/type_map (Argument) type_map (Argument)

U

update_finished_steps() (in module dpgen2.entrypoint.watch) upload_python_package (Argument) upload_python_package:

upload_python_package: upload_python_package (Argument)

V

v_trust_hi: explore[lmp]/v_trust_hi (Argument) v_trust_lo: explore[lmp]/v_trust_lo (Argument) variant_executor() (in module dpgen2.utils.step_config)

variant_explore() (in module dpgen2.entrypoint.submit_args) variant_fp() (in module dpgen2.entrypoint.submit_args) variant_train() (in module dpgen2.entrypoint.submit_args) vasp_args() (dpgen2.op.run_vasp.RunVasp static method) (in module dpgen2.entrypoint.submit_args) VaspInputs (class in dpgen2.fp.vasp)

W

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