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_group.BaseExplorationTaskGroup 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_group.BaseExplorationTaskGroup method) add_task_group() (dpgen2.exploration.task.stage.ExplorationStage method) 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.abacus.FpOpAbacusInputs static method) (dpgen2.fp.abacus.RunFpOpAbacus 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[calypso]/configurations[alloy]/atom_pert_dist (Argument) explore[lmp]/configurations[alloy]/atom_pert_dist (Argument) atomic_number: task_group/atomic_number (Argument) atoms2lmpdump() (in module dpgen2.op.run_caly_model_devi) AVG_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute) AVG_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)

B

BaseExplorationTaskGroup (class in dpgen2.exploration.task.task_group) 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

caly_normalize() (in module dpgen2.exploration.task.make_task_group_from_config) caly_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config) caly_task_grp_args() (in module dpgen2.exploration.task.make_task_group_from_config) CalyEvoStep (class in dpgen2.superop.caly_evo_step) calypso_args() (dpgen2.op.collect_run_caly.CollRunCaly static method) CalyTaskGroup (class in dpgen2.exploration.task.caly_task_group) candi_sel_prob: explore[calypso]/convergence[adaptive-lower]/candi_sel_prob (Argument) explore[lmp]/convergence[adaptive-lower]/candi_sel_prob (Argument) candidate_ratio() (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method) (dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method) cell_pert_frac: explore[calypso]/configurations[alloy]/cell_pert_frac (Argument) 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_group.BaseExplorationTaskGroup method) collect_data_config: step_configs/collect_data_config (Argument) CollectData (class in dpgen2.op.collect_data) CollRunCaly (class in dpgen2.op.collect_run_caly) command (Argument) command: command: command (Argument) explore[calypso]/config/command (Argument) explore[lmp]/config/command (Argument) fp[fpop_abacus]/run_config/command (Argument) fp[gaussian]/run_config/command (Argument) fp[vasp]/run_config/command (Argument) task_group/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[calypso]/configurations[alloy]/concentration (Argument) 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) conf_idx: task_group[customized-lmp-template]/conf_idx (Argument) task_group[lmp-md]/conf_idx (Argument) task_group[lmp-template]/conf_idx (Argument) 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[calypso]/config (Argument) explore[lmp]/config (Argument) train[dp-dist]/config (Argument) train[dp]/config (Argument) config_args() (in module dpgen2.op.collect_run_caly) (in module dpgen2.op.run_dp_train) (in module dpgen2.op.run_lmp) config_strip_confidx() (in module dpgen2.exploration.task.make_task_group_from_config) configurations: explore[calypso]/configurations (Argument) 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[calypso]/convergence[fixed-levels-max-select]/conv_accuracy (Argument) explore[calypso]/convergence[fixed-levels]/conv_accuracy (Argument) explore[lmp]/convergence[fixed-levels-max-select]/conv_accuracy (Argument) explore[lmp]/convergence[fixed-levels]/conv_accuracy (Argument) conv_tolerance: explore[calypso]/convergence[adaptive-lower]/conv_tolerance (Argument) 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[calypso]/convergence (Argument) explore[lmp]/convergence (Argument) ConvergenceCheckStageScheduler (class in dpgen2.exploration.scheduler.convergence_check_stage_scheduler) copy_scheduler_plans() (in module dpgen2.entrypoint.submit) ctrl_range: task_group/ctrl_range (Argument) custom_shell_commands: task_group[customized-lmp-template]/custom_shell_commands (Argument) customized_lmp_template_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config) CustomizedLmpTemplateTaskGroup (class in dpgen2.exploration.task.customized_lmp_template_task_group)

D

decide_init_model() (dpgen2.op.run_dp_train.RunDPTrain static method) deepks_descriptor: fp[fpop_abacus]/inputs_config/deepks_descriptor (Argument) deepks_model: fp[fpop_abacus]/inputs_config/deepks_model (Argument) 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) distance_of_ions: task_group/distance_of_ions (Argument) do_finetune: inputs/do_finetune (Argument) doc() (dpgen2.conf.alloy_conf.AlloyConfGenerator static method) (dpgen2.conf.file_conf.FileConfGenerator static method) (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower static method) (dpgen2.exploration.report.report_trust_levels_max.ExplorationReportTrustLevelsMax static method) (dpgen2.exploration.report.report_trust_levels_random.ExplorationReportTrustLevelsRandom static method) 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.gui 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.caly_task_group module dpgen2.exploration.task.calypso module dpgen2.exploration.task.calypso.caly_input module dpgen2.exploration.task.conf_sampling_task_group module dpgen2.exploration.task.customized_lmp_template_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.exploration.task.task_group module dpgen2.flow module dpgen2.flow.dpgen_loop module dpgen2.fp module dpgen2.fp.abacus 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.collect_run_caly module dpgen2.op.md_settings module dpgen2.op.prep_caly_dp_optim module dpgen2.op.prep_caly_input module dpgen2.op.prep_dp_train module dpgen2.op.prep_lmp module dpgen2.op.run_caly_dp_optim module dpgen2.op.run_caly_model_devi 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.caly_evo_step module dpgen2.superop.prep_run_calypso 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[lmp-md]/dt (Argument) dump_object_to_file() (in module dpgen2.utils.obj_artifact)

E

element_mass: fp[fpop_abacus]/inputs_config/element_mass (Argument) ens: task_group[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.abacus.PrepFpOpAbacus method) (dpgen2.fp.abacus.RunFpOpAbacus method) (dpgen2.fp.prep_fp.PrepFp method) (dpgen2.fp.run_fp.RunFp method) (dpgen2.op.collect_data.CollectData method) (dpgen2.op.collect_run_caly.CollRunCaly method) (dpgen2.op.prep_caly_dp_optim.PrepCalyDPOptim method) (dpgen2.op.prep_caly_input.PrepCalyInput method) (dpgen2.op.prep_dp_train.PrepDPTrain method) (dpgen2.op.prep_lmp.PrepLmp method) (dpgen2.op.run_caly_dp_optim.RunCalyDPOptim method) (dpgen2.op.run_caly_model_devi.RunCalyModelDevi method) (dpgen2.op.run_dp_train.RunDPTrain method) (dpgen2.op.run_lmp.RunLmp method) (dpgen2.op.select_confs.SelectConfs method) (dpgen2.superop.prep_run_dp_train.ModifyTrainScript 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_group) explore (Argument) explore: explore/type (Argument) type: explore: explore (Argument) explore[calypso]/config (Argument) config: explore[calypso]/config/command (Argument) command: explore[calypso]/config/head (Argument) head: explore[calypso]/config/shuffle_models (Argument) shuffle_models: explore[calypso]/config/teacher_model_path (Argument) teacher_model_path: explore[calypso]/configurations (Argument) configurations: explore[calypso]/configurations/type (Argument) type: explore[calypso]/configurations[alloy]/atom_pert_dist (Argument) atom_pert_dist: explore[calypso]/configurations[alloy]/cell_pert_frac (Argument) cell_pert_frac: explore[calypso]/configurations[alloy]/concentration (Argument) concentration: explore[calypso]/configurations[alloy]/lattice (Argument) lattice: explore[calypso]/configurations[alloy]/numb_confs (Argument) numb_confs: explore[calypso]/configurations[alloy]/replicate (Argument) replicate: explore[calypso]/configurations[file]/files (Argument) files: explore[calypso]/configurations[file]/fmt (Argument) fmt: explore[calypso]/configurations[file]/prefix (Argument) prefix: explore[calypso]/configurations[file]/remove_pbc (Argument) remove_pbc: explore[calypso]/convergence (Argument) convergence: explore[calypso]/convergence/type (Argument) type: explore[calypso]/convergence[adaptive-lower]/candi_sel_prob (Argument) candi_sel_prob: explore[calypso]/convergence[adaptive-lower]/conv_tolerance (Argument) conv_tolerance: explore[calypso]/convergence[adaptive-lower]/level_f_hi (Argument) level_f_hi: explore[calypso]/convergence[adaptive-lower]/level_v_hi (Argument) level_v_hi: explore[calypso]/convergence[adaptive-lower]/n_checked_steps (Argument) n_checked_steps: explore[calypso]/convergence[adaptive-lower]/numb_candi_f (Argument) numb_candi_f:

explore[calypso]/convergence[adaptive-lower]/numb_candi_v (Argument) numb_candi_v: explore[calypso]/convergence[adaptive-lower]/rate_candi_f (Argument) rate_candi_f: explore[calypso]/convergence[adaptive-lower]/rate_candi_v (Argument) rate_candi_v: explore[calypso]/convergence[fixed-levels-max-select]/conv_accuracy (Argument) conv_accuracy: explore[calypso]/convergence[fixed-levels-max-select]/level_f_hi (Argument) level_f_hi: explore[calypso]/convergence[fixed-levels-max-select]/level_f_lo (Argument) level_f_lo: explore[calypso]/convergence[fixed-levels-max-select]/level_v_hi (Argument) level_v_hi: explore[calypso]/convergence[fixed-levels-max-select]/level_v_lo (Argument) level_v_lo: explore[calypso]/convergence[fixed-levels]/conv_accuracy (Argument) conv_accuracy: explore[calypso]/convergence[fixed-levels]/level_f_hi (Argument) level_f_hi: explore[calypso]/convergence[fixed-levels]/level_f_lo (Argument) level_f_lo: explore[calypso]/convergence[fixed-levels]/level_v_hi (Argument) level_v_hi: explore[calypso]/convergence[fixed-levels]/level_v_lo (Argument) level_v_lo: explore[calypso]/fatal_at_max (Argument) fatal_at_max: explore[calypso]/max_numb_iter (Argument) max_numb_iter: explore[calypso]/output_nopbc (Argument) output_nopbc: explore[calypso]/stages (Argument) stages: explore[lmp]/config (Argument) config: explore[lmp]/config/command (Argument) command: explore[lmp]/config/head (Argument) head: explore[lmp]/config/shuffle_models (Argument) shuffle_models: explore[lmp]/config/teacher_model_path (Argument) teacher_model_path: 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]/candi_sel_prob (Argument) candi_sel_prob: 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[calypso]/fatal_at_max (Argument) 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[calypso]/configurations[file]/files (Argument) 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) finetune_args (Argument) finetune_args: finetune_args: finetune_args (Argument) train[dp-dist]/config/finetune_args (Argument) train[dp]/config/finetune_args (Argument) fmax: task_group/fmax (Argument) fmt: explore[calypso]/configurations[file]/fmt (Argument) explore[lmp]/configurations[file]/fmt (Argument) fold_keys() (in module dpgen2.entrypoint.submit) FooTask (class in dpgen2.exploration.task.task_group) FooTaskGroup (class in dpgen2.exploration.task.task_group) 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[fpop_abacus]/inputs_config (Argument) inputs_config: fp[fpop_abacus]/inputs_config/deepks_descriptor (Argument) deepks_descriptor: fp[fpop_abacus]/inputs_config/deepks_model (Argument) deepks_model: fp[fpop_abacus]/inputs_config/element_mass (Argument) element_mass: fp[fpop_abacus]/inputs_config/input_file (Argument) input_file: fp[fpop_abacus]/inputs_config/kpt_file (Argument) kpt_file:

fp[fpop_abacus]/inputs_config/orb_files (Argument) orb_files: fp[fpop_abacus]/inputs_config/pp_files (Argument) pp_files: fp[fpop_abacus]/run_config (Argument) run_config: fp[fpop_abacus]/run_config/command (Argument) command: fp[fpop_abacus]/run_config/out (Argument) out: fp[fpop_abacus]/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) FpOpAbacusInputs (class in dpgen2.fp.abacus) 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_mixed() (dpgen2.conf.file_conf.FileConfGenerator method) generate_std() (dpgen2.conf.file_conf.FileConfGenerator 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.abacus.PrepFpOpAbacus class method) (dpgen2.fp.abacus.RunFpOpAbacus 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.collect_run_caly.CollRunCaly class method) (dpgen2.op.prep_caly_dp_optim.PrepCalyDPOptim class method) (dpgen2.op.prep_caly_input.PrepCalyInput class method) (dpgen2.op.prep_dp_train.PrepDPTrain class method) (dpgen2.op.prep_lmp.PrepLmp class method) (dpgen2.op.run_caly_dp_optim.RunCalyDPOptim class method) (dpgen2.op.run_caly_model_devi.RunCalyModelDevi class method) (dpgen2.op.run_dp_train.RunDPTrain class method) (dpgen2.op.run_lmp.RunLmp class method) (dpgen2.op.select_confs.SelectConfs class method) (dpgen2.superop.prep_run_dp_train.ModifyTrainScript 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.abacus.PrepFpOpAbacus class method) (dpgen2.fp.abacus.RunFpOpAbacus 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.collect_run_caly.CollRunCaly class method) (dpgen2.op.prep_caly_dp_optim.PrepCalyDPOptim class method) (dpgen2.op.prep_caly_input.PrepCalyInput class method) (dpgen2.op.prep_dp_train.PrepDPTrain class method) (dpgen2.op.prep_lmp.PrepLmp class method) (dpgen2.op.run_caly_dp_optim.RunCalyDPOptim class method) (dpgen2.op.run_caly_model_devi.RunCalyModelDevi class method) (dpgen2.op.run_dp_train.RunDPTrain class method) (dpgen2.op.run_lmp.RunLmp class method) (dpgen2.op.select_confs.SelectConfs class method) (dpgen2.superop.prep_run_dp_train.ModifyTrainScript 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) get_superop() (in module dpgen2.entrypoint.submit) get_value_from_inputdat() (in module dpgen2.op.collect_run_caly) 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) head (Argument) head:, [1] head: explore[calypso]/config/head (Argument) explore[lmp]/config/head (Argument) head (Argument), [1] inputs/head (Argument) train[dp-dist]/config/head (Argument) train[dp]/config/head (Argument)

host: bohrium_config/host (Argument)

I

ialgo: task_group/ialgo (Argument) icode: task_group/icode (Argument) 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) impl (Argument) impl: impl: impl (Argument) train[dp-dist]/config/impl (Argument) train[dp]/config/impl (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_model_with_finetune (Argument) init_model_with_finetune: init_model_with_finetune: init_model_with_finetune (Argument) train[dp-dist]/config/init_model_with_finetune (Argument) train[dp]/config/init_model_with_finetune (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.caly_evo_step.CalyEvoStep property) (dpgen2.superop.prep_run_calypso.PrepRunCaly property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property) input_extra_files: task_group[customized-lmp-template]/input_extra_files (Argument) input_file: fp[fpop_abacus]/inputs_config/input_file (Argument) input_files() (dpgen2.fp.deepmd.RunDeepmd method) (dpgen2.fp.gaussian.RunGaussian method) (dpgen2.fp.run_fp.RunFp method) (dpgen2.fp.vasp.RunVasp method) input_lmp_conf_name: task_group[customized-lmp-template]/input_lmp_conf_name (Argument) input_lmp_tmpl_name: task_group[customized-lmp-template]/input_lmp_tmpl_name (Argument) input_parameters (dpgen2.flow.dpgen_loop.ConcurrentLearning property) (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property) (dpgen2.superop.block.ConcurrentLearningBlock property) (dpgen2.superop.caly_evo_step.CalyEvoStep property) (dpgen2.superop.prep_run_calypso.PrepRunCaly property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property) input_plm_tmpl_name: task_group[customized-lmp-template]/input_plm_tmpl_name (Argument) inputs (Argument) inputs: inputs/do_finetune (Argument) do_finetune: inputs/head (Argument) head: 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/multi_init_data (Argument) multi_init_data: inputs/multitask (Argument) multitask: inputs/type_map (Argument) type_map: inputs/valid_data_prefix (Argument) valid_data_prefix: inputs/valid_data_sys (Argument) valid_data_sys: inputs: inputs (Argument) inputs_config: fp[deepmd]/inputs_config (Argument) fp[fpop_abacus]/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.caly_evo_step.CalyEvoStep property) (dpgen2.superop.prep_run_calypso.PrepRunCaly 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) kpt_file: fp[fpop_abacus]/inputs_config/kpt_file (Argument) kspacing: fp[vasp]/inputs_config/kspacing (Argument)

L

lattice: explore[calypso]/configurations[alloy]/lattice (Argument) explore[lmp]/configurations[alloy]/lattice (Argument) level_f_hi: explore[calypso]/convergence[adaptive-lower]/level_f_hi (Argument) explore[calypso]/convergence[fixed-levels-max-select]/level_f_hi (Argument) explore[calypso]/convergence[fixed-levels]/level_f_hi (Argument) 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[calypso]/convergence[fixed-levels-max-select]/level_f_lo (Argument) explore[calypso]/convergence[fixed-levels]/level_f_lo (Argument) explore[lmp]/convergence[fixed-levels-max-select]/level_f_lo (Argument) explore[lmp]/convergence[fixed-levels]/level_f_lo (Argument) level_v_hi: explore[calypso]/convergence[adaptive-lower]/level_v_hi (Argument) explore[calypso]/convergence[fixed-levels-max-select]/level_v_hi (Argument) explore[calypso]/convergence[fixed-levels]/level_v_hi (Argument) 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[calypso]/convergence[fixed-levels-max-select]/level_v_lo (Argument) explore[calypso]/convergence[fixed-levels]/level_v_lo (Argument) 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_normalize() (in module dpgen2.exploration.task.make_task_group_from_config) lmp_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config) lmp_template_fname: task_group[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_calypso_input() (in module dpgen2.exploration.task.calypso.caly_input) make_calypso_naive_exploration_scheduler() (in module dpgen2.entrypoint.submit) make_calypso_task_group_from_config() (in module dpgen2.exploration.task.make_task_group_from_config) 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_finetune_step() (in module dpgen2.entrypoint.submit) make_kpoints() (dpgen2.fp.vasp_input.VaspInputs method) make_kspacing_kpoints() (in module dpgen2.fp.vasp_input) make_link() (in module dpgen2.entrypoint.args) make_lmp_input() (in module dpgen2.exploration.task.lmp.lmp_input) make_lmp_naive_exploration_scheduler() (in module dpgen2.entrypoint.submit) make_lmp_task_group_from_config() (in module dpgen2.exploration.task.make_task_group_from_config) 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.caly_task_group.CalyTaskGroup method) (dpgen2.exploration.task.customized_lmp_template_task_group.CustomizedLmpTemplateTaskGroup method) (dpgen2.exploration.task.lmp_template_task_group.LmpTemplateTaskGroup method) (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) (dpgen2.exploration.task.stage.ExplorationStage method) (dpgen2.exploration.task.task_group.ExplorationTaskGroup 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_atoms: task_group/max_numb_atoms (Argument) max_numb_iter: explore[calypso]/max_numb_iter (Argument) explore[lmp]/max_numb_iter (Argument) max_step: task_group/max_step (Argument) max_time: task_group/max_time (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) ModifyTrainScript (class in dpgen2.superop.prep_run_dp_train) 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.gui 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.caly_task_group dpgen2.exploration.task.calypso dpgen2.exploration.task.calypso.caly_input dpgen2.exploration.task.conf_sampling_task_group dpgen2.exploration.task.customized_lmp_template_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.exploration.task.task_group dpgen2.flow dpgen2.flow.dpgen_loop dpgen2.fp dpgen2.fp.abacus 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.collect_run_caly dpgen2.op.md_settings dpgen2.op.prep_caly_dp_optim dpgen2.op.prep_caly_input dpgen2.op.prep_dp_train dpgen2.op.prep_lmp dpgen2.op.run_caly_dp_optim dpgen2.op.run_caly_model_devi dpgen2.op.run_dp_train dpgen2.op.run_lmp dpgen2.op.select_confs dpgen2.superop dpgen2.superop.block dpgen2.superop.caly_evo_step dpgen2.superop.prep_run_calypso 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

multi_init_data: inputs/multi_init_data (Argument) multi_init_data_idx (Argument) multi_init_data_idx: multi_init_data_idx: multi_init_data_idx (Argument) train[dp-dist]/config/multi_init_data_idx (Argument) train[dp]/config/multi_init_data_idx (Argument) multiplicity: fp[gaussian]/inputs_config/multiplicity (Argument) multitask (Argument) multitask: multitask: inputs/multitask (Argument) multitask (Argument) train[dp-dist]/config/multitask (Argument) train[dp]/config/multitask (Argument)

N

n_checked_steps: explore[calypso]/convergence[adaptive-lower]/n_checked_steps (Argument) explore[lmp]/convergence[adaptive-lower]/n_checked_steps (Argument) n_sample: task_group[customized-lmp-template]/n_sample (Argument) task_group[lmp-md]/n_sample (Argument) task_group[lmp-template]/n_sample (Argument) name (Argument) name: name: name (Argument) name_of_atoms: task_group/name_of_atoms (Argument) neidelay: task_group[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[lmp-md]/no_pbc (Argument) normalize() (in module dpgen2.conf.alloy_conf) (in module dpgen2.entrypoint.args) (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.collect_run_caly.CollRunCaly 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[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[calypso]/convergence[adaptive-lower]/numb_candi_f (Argument) explore[lmp]/convergence[adaptive-lower]/numb_candi_f (Argument) numb_candi_v: explore[calypso]/convergence[adaptive-lower]/numb_candi_v (Argument) explore[lmp]/convergence[adaptive-lower]/numb_candi_v (Argument) numb_confs: explore[calypso]/configurations[alloy]/numb_confs (Argument) explore[lmp]/configurations[alloy]/numb_confs (Argument) numb_models: train[dp]/numb_models (Argument) numb_of_atoms: task_group/numb_of_atoms (Argument) numb_of_formula: task_group/numb_of_formula (Argument) numb_of_lbest: task_group/numb_of_lbest (Argument) numb_of_local_optim: task_group/numb_of_local_optim (Argument) numb_of_species: task_group/numb_of_species (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) orb_files: fp[fpop_abacus]/inputs_config/orb_files (Argument) out: fp[deepmd]/run_config/out (Argument) fp[fpop_abacus]/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.caly_evo_step.CalyEvoStep property) (dpgen2.superop.prep_run_calypso.PrepRunCaly property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property)

output_dir_pattern: task_group[customized-lmp-template]/output_dir_pattern (Argument) output_lmp_conf_name: task_group[customized-lmp-template]/output_lmp_conf_name (Argument) output_lmp_tmpl_name: task_group[customized-lmp-template]/output_lmp_tmpl_name (Argument) output_nopbc: explore[calypso]/output_nopbc (Argument) 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.caly_evo_step.CalyEvoStep property) (dpgen2.superop.prep_run_calypso.PrepRunCaly property) (dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property) (dpgen2.superop.prep_run_fp.PrepRunFp property) (dpgen2.superop.prep_run_lmp.PrepRunLmp property) output_plm_tmpl_name: task_group[customized-lmp-template]/output_plm_tmpl_name (Argument)

P

parallel: task_group/parallel (Argument) 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) parse_traj() (in module dpgen2.op.run_caly_model_devi) password: bohrium_config/password (Argument) pick_step: task_group/pick_step (Argument) pick_up: task_group/pick_up (Argument) pka_e: task_group[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[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) pop_size: task_group/pop_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[fpop_abacus]/inputs_config/pp_files (Argument) fp[vasp]/inputs_config/pp_files (Argument) prefix: explore[calypso]/configurations[file]/prefix (Argument) 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_last_calypso_file() (in module dpgen2.op.collect_run_caly) 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) PrepCalyDPOptim (class in dpgen2.op.prep_caly_dp_optim) PrepCalyInput (class in dpgen2.op.prep_caly_input) 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) PrepFpOpAbacus (class in dpgen2.fp.abacus) PrepGaussian (class in dpgen2.fp.gaussian) PrepLmp (class in dpgen2.op.prep_lmp) PrepRunCaly (class in dpgen2.superop.prep_run_calypso) 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[lmp-md]/press (Argument) pressure: task_group/pressure (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) pso_ratio: task_group/pso_ratio (Argument)

R

rate_candi_f: explore[calypso]/convergence[adaptive-lower]/rate_candi_f (Argument) explore[lmp]/convergence[adaptive-lower]/rate_candi_f (Argument) rate_candi_v: explore[calypso]/convergence[adaptive-lower]/rate_candi_v (Argument) 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[lmp-md]/relative_f_epsilon (Argument) relative_v_epsilon: task_group[lmp-md]/relative_v_epsilon (Argument) remove_pbc: explore[calypso]/configurations[file]/remove_pbc (Argument) explore[lmp]/configurations[file]/remove_pbc (Argument) replicate: explore[calypso]/configurations[alloy]/replicate (Argument) 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[customized-lmp-template]/revisions (Argument) task_group[lmp-template]/revisions (Argument) run_command() (in module dpgen2.utils.run_command) run_config: fp[deepmd]/run_config (Argument) fp[fpop_abacus]/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) RunCalyDPOptim (class in dpgen2.op.run_caly_dp_optim) RunCalyModelDevi (class in dpgen2.op.run_caly_model_devi) RunDeepmd (class in dpgen2.fp.deepmd) RunDPTrain (class in dpgen2.op.run_dp_train) RunFp (class in dpgen2.fp.run_fp) RunFpOpAbacus (class in dpgen2.fp.abacus) 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.customized_lmp_template_task_group.CustomizedLmpTemplateTaskGroup method) (dpgen2.exploration.task.lmp_template_task_group.LmpTemplateTaskGroup method) set_md() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method) set_models() (in module dpgen2.op.run_lmp) set_params() (dpgen2.exploration.task.caly_task_group.CalyTaskGroup method) showkey() (in module dpgen2.entrypoint.showkey) shuffle_models (Argument) shuffle_models: shuffle_models: explore[calypso]/config/shuffle_models (Argument) 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) spec_space_group: task_group/spec_space_group (Argument) split: task_group/split (Argument) stages: explore[calypso]/stages (Argument) explore[lmp]/stages (Argument) StageScheduler (class in dpgen2.exploration.scheduler.stage_scheduler) start_dpgui() (in module dpgen2.entrypoint.gui) 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) system_name: task_group/system_name (Argument)

T

task_group (Argument) task_group:, [1] task_group/atomic_number (Argument) atomic_number: task_group/command (Argument) command: task_group/ctrl_range (Argument) ctrl_range: task_group/distance_of_ions (Argument) distance_of_ions: task_group/fmax (Argument) fmax: task_group/ialgo (Argument) ialgo: task_group/icode (Argument) icode: task_group/max_numb_atoms (Argument) max_numb_atoms: task_group/max_step (Argument) max_step: task_group/max_time (Argument) max_time: task_group/name_of_atoms (Argument) name_of_atoms: task_group/numb_of_atoms (Argument) numb_of_atoms: task_group/numb_of_formula (Argument) numb_of_formula: task_group/numb_of_lbest (Argument) numb_of_lbest: task_group/numb_of_local_optim (Argument) numb_of_local_optim: task_group/numb_of_species (Argument) numb_of_species: task_group/parallel (Argument) parallel: task_group/pick_step (Argument) pick_step: task_group/pick_up (Argument) pick_up: task_group/pop_size (Argument) pop_size: task_group/pressure (Argument) pressure: task_group/pso_ratio (Argument) pso_ratio: task_group/spec_space_group (Argument) spec_space_group: task_group/split (Argument) split: task_group/system_name (Argument) system_name: task_group/type (Argument) type: task_group/volume (Argument) volume: task_group/vsc (Argument) vsc: task_group: task_group (Argument), [1] task_group[customized-lmp-template]/conf_idx (Argument) conf_idx: task_group[customized-lmp-template]/custom_shell_commands (Argument) custom_shell_commands: task_group[customized-lmp-template]/input_extra_files (Argument) input_extra_files: task_group[customized-lmp-template]/input_lmp_conf_name (Argument) input_lmp_conf_name: task_group[customized-lmp-template]/input_lmp_tmpl_name (Argument) input_lmp_tmpl_name: task_group[customized-lmp-template]/input_plm_tmpl_name (Argument) input_plm_tmpl_name: task_group[customized-lmp-template]/n_sample (Argument) n_sample: task_group[customized-lmp-template]/output_dir_pattern (Argument) output_dir_pattern: task_group[customized-lmp-template]/output_lmp_conf_name (Argument) output_lmp_conf_name: task_group[customized-lmp-template]/output_lmp_tmpl_name (Argument) output_lmp_tmpl_name: task_group[customized-lmp-template]/output_plm_tmpl_name (Argument) output_plm_tmpl_name: task_group[customized-lmp-template]/revisions (Argument) revisions: task_group[customized-lmp-template]/traj_freq (Argument) traj_freq: task_group[lmp-md]/conf_idx (Argument) conf_idx: task_group[lmp-md]/dt (Argument) dt: task_group[lmp-md]/ens (Argument) ens: task_group[lmp-md]/n_sample (Argument) n_sample: task_group[lmp-md]/neidelay (Argument) neidelay: task_group[lmp-md]/no_pbc (Argument) no_pbc: task_group[lmp-md]/nsteps (Argument) nsteps: task_group[lmp-md]/pka_e (Argument) pka_e: task_group[lmp-md]/press (Argument) press: task_group[lmp-md]/relative_f_epsilon (Argument) relative_f_epsilon: task_group[lmp-md]/relative_v_epsilon (Argument) relative_v_epsilon: task_group[lmp-md]/tau_p (Argument) tau_p: task_group[lmp-md]/tau_t (Argument) tau_t: task_group[lmp-md]/temps (Argument) temps: task_group[lmp-md]/trj_freq (Argument) trj_freq: task_group[lmp-md]/use_clusters (Argument) use_clusters: task_group[lmp-template]/conf_idx (Argument) conf_idx: task_group[lmp-template]/lmp_template_fname (Argument) lmp_template_fname: task_group[lmp-template]/n_sample (Argument) n_sample: task_group[lmp-template]/plm_template_fname (Argument) plm_template_fname: task_group[lmp-template]/revisions (Argument) revisions: task_group[lmp-template]/traj_freq (Argument) traj_freq: task_list (dpgen2.exploration.task.task_group.BaseExplorationTaskGroup property) (dpgen2.exploration.task.task_group.FooTaskGroup property) task_max: fp[deepmd]/task_max (Argument) fp[fpop_abacus]/task_max (Argument) fp[gaussian]/task_max (Argument) fp[vasp]/task_max (Argument) tau_p: task_group[lmp-md]/tau_p (Argument) tau_t: task_group[lmp-md]/tau_t (Argument) teacher_model_path (Argument) teacher_model_path: teacher_model_path: explore[calypso]/config/teacher_model_path (Argument) 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[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/finetune_args (Argument) finetune_args: train[dp-dist]/config/head (Argument) head: train[dp-dist]/config/impl (Argument) impl: 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]/config/init_model_with_finetune (Argument) init_model_with_finetune: train[dp-dist]/config/multi_init_data_idx (Argument) multi_init_data_idx: train[dp-dist]/config/multitask (Argument) multitask: 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/finetune_args (Argument) finetune_args: train[dp]/config/head (Argument) head: train[dp]/config/impl (Argument) impl: 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]/config/init_model_with_finetune (Argument) init_model_with_finetune: train[dp]/config/multi_init_data_idx (Argument) multi_init_data_idx: train[dp]/config/multitask (Argument) multitask: 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[customized-lmp-template]/traj_freq (Argument) task_group[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[lmp-md]/trj_freq (Argument) type: default_step_config/executor/type (Argument) executor/type (Argument) explore/type (Argument) explore[calypso]/configurations/type (Argument) explore[calypso]/convergence/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/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[lmp-md]/use_clusters (Argument) username: bohrium_config/username (Argument)

V

valid_data_prefix: inputs/valid_data_prefix (Argument) valid_data_sys: inputs/valid_data_sys (Argument) 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) volume: task_group/volume (Argument) vsc: task_group/vsc (Argument)

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_model_devi_out() (in module dpgen2.op.run_caly_model_devi) write_other_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method)