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DPGEN2
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A
accurate_ratio() (dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method)
add() (dpgen2.exploration.deviation.deviation_manager.DeviManager method)
(dpgen2.exploration.selector.conf_filter.ConfFilters method)
add_def() (dpgen2.utils.download_dpgen2_artifacts.DownloadDefinition method)
add_file() (dpgen2.exploration.task.task.ExplorationTask method)
add_group() (dpgen2.exploration.task.task.ExplorationTaskGroup method)
add_input() (dpgen2.utils.download_dpgen2_artifacts.DownloadDefinition method)
add_output() (dpgen2.utils.download_dpgen2_artifacts.DownloadDefinition method)
add_stage_scheduler() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
add_subparser_workflow_subcommand() (in module dpgen2.entrypoint.workflow)
add_task() (dpgen2.exploration.task.task.ExplorationTaskGroup method)
add_task_group() (dpgen2.exploration.task.stage.ExplorationStage method)
add_teacher_model() (in module dpgen2.op.run_lmp)
AlloyConf (class in dpgen2.conf.alloy_conf)
AlloyConfGenerator (class in dpgen2.conf.alloy_conf)
args() (dpgen2.conf.alloy_conf.AlloyConfGenerator static method)
(dpgen2.conf.conf_generator.ConfGenerator static method)
(dpgen2.conf.file_conf.FileConfGenerator static method)
(dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower static method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels static method)
(dpgen2.fp.deepmd.DeepmdInputs static method)
(dpgen2.fp.deepmd.RunDeepmd static method)
(dpgen2.fp.gaussian.GaussianInputs static method)
(dpgen2.fp.gaussian.RunGaussian static method)
(dpgen2.fp.run_fp.RunFp static method)
(dpgen2.fp.vasp.RunVasp static method)
(dpgen2.fp.vasp_input.VaspInputs static method)
atom_pert_dist:
explore[lmp]/configurations[alloy]/atom_pert_dist (Argument)
AVG_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)
AVG_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)
B
basis_set:
fp[gaussian]/inputs_config/basis_set (Argument)
BCC (class in dpgen2.conf.unit_cells)
BinaryFileInput (class in dpgen2.utils.binary_file_input)
bohrium_conf_args() (in module dpgen2.entrypoint.args)
bohrium_config (Argument)
bohrium_config:
bohrium_config/host (Argument)
host:
bohrium_config/k8s_api_server (Argument)
k8s_api_server:
bohrium_config/password (Argument)
password:
bohrium_config/project_id (Argument)
project_id:
bohrium_config/repo_key (Argument)
repo_key:
bohrium_config/storage_client (Argument)
storage_client:
bohrium_config/username (Argument)
username:
bohrium_config:
bohrium_config (Argument)
bohrium_config_from_dict() (in module dpgen2.utils.bohrium_config)
C
candi_sel_prob:
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[lmp]/configurations[alloy]/cell_pert_frac (Argument)
charge:
fp[gaussian]/inputs_config/charge (Argument)
chdir() (in module dpgen2.utils.chdir)
check() (dpgen2.exploration.selector.conf_filter.ConfFilter method)
(dpgen2.exploration.selector.conf_filter.ConfFilters method)
cl_step_config:
step_configs/cl_step_config (Argument)
clear() (dpgen2.exploration.deviation.deviation_manager.DeviManager method)
(dpgen2.exploration.deviation.deviation_std.DeviManagerStd method)
(dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method)
(dpgen2.exploration.task.stage.ExplorationStage method)
(dpgen2.exploration.task.task.ExplorationTaskGroup method)
collect_data_config:
step_configs/collect_data_config (Argument)
CollectData (class in dpgen2.op.collect_data)
command (Argument)
command:
command:
command (Argument)
explore[lmp]/config/command (Argument)
fp[gaussian]/run_config/command (Argument)
fp[vasp]/run_config/command (Argument)
complete() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
concentration:
explore[lmp]/configurations[alloy]/concentration (Argument)
ConcurrentLearning (class in dpgen2.flow.dpgen_loop)
ConcurrentLearningBlock (class in dpgen2.superop.block)
ConcurrentLearningLoop (class in dpgen2.flow.dpgen_loop)
conf_idx:
task_group_configs[customized-lmp-template]/conf_idx (Argument)
task_group_configs[lmp-md]/conf_idx (Argument)
task_group_configs[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[lmp]/config (Argument)
train[dp-dist]/config (Argument)
train[dp]/config (Argument)
config_args() (in module dpgen2.op.run_dp_train)
(in module dpgen2.op.run_lmp)
config_strip_confidx() (in module dpgen2.exploration.task.make_task_group_from_config)
configuration_prefix:
explore[lmp]/configuration_prefix (Argument)
configurations:
explore[lmp]/configurations (Argument)
ConfSamplingTaskGroup (class in dpgen2.exploration.task.conf_sampling_task_group)
ConfSelector (class in dpgen2.exploration.selector.conf_selector)
ConfSelectorFrames (class in dpgen2.exploration.selector.conf_selector_frame)
continue_on_failed (Argument)
continue_on_failed:
continue_on_failed:
continue_on_failed (Argument)
default_step_config/continue_on_failed (Argument)
step_configs/cl_step_config/continue_on_failed (Argument)
step_configs/collect_data_config/continue_on_failed (Argument)
step_configs/prep_explore_config/continue_on_failed (Argument)
step_configs/prep_fp_config/continue_on_failed (Argument)
step_configs/prep_train_config/continue_on_failed (Argument)
step_configs/run_explore_config/continue_on_failed (Argument)
step_configs/run_fp_config/continue_on_failed (Argument)
step_configs/run_train_config/continue_on_failed (Argument)
step_configs/select_confs_config/continue_on_failed (Argument)
continue_on_num_success (Argument)
continue_on_num_success:
continue_on_num_success:
continue_on_num_success (Argument)
default_step_config/continue_on_num_success (Argument)
step_configs/cl_step_config/continue_on_num_success (Argument)
step_configs/collect_data_config/continue_on_num_success (Argument)
step_configs/prep_explore_config/continue_on_num_success (Argument)
step_configs/prep_fp_config/continue_on_num_success (Argument)
step_configs/prep_train_config/continue_on_num_success (Argument)
step_configs/run_explore_config/continue_on_num_success (Argument)
step_configs/run_fp_config/continue_on_num_success (Argument)
step_configs/run_train_config/continue_on_num_success (Argument)
step_configs/select_confs_config/continue_on_num_success (Argument)
continue_on_success_ratio (Argument)
continue_on_success_ratio:
continue_on_success_ratio:
continue_on_success_ratio (Argument)
default_step_config/continue_on_success_ratio (Argument)
step_configs/cl_step_config/continue_on_success_ratio (Argument)
step_configs/collect_data_config/continue_on_success_ratio (Argument)
step_configs/prep_explore_config/continue_on_success_ratio (Argument)
step_configs/prep_fp_config/continue_on_success_ratio (Argument)
step_configs/prep_train_config/continue_on_success_ratio (Argument)
step_configs/run_explore_config/continue_on_success_ratio (Argument)
step_configs/run_fp_config/continue_on_success_ratio (Argument)
step_configs/run_train_config/continue_on_success_ratio (Argument)
step_configs/select_confs_config/continue_on_success_ratio (Argument)
conv_accuracy:
explore[lmp]/convergence[fixed-levels-max-select]/conv_accuracy (Argument)
explore[lmp]/convergence[fixed-levels]/conv_accuracy (Argument)
conv_tolerance:
explore[lmp]/convergence[adaptive-lower]/conv_tolerance (Argument)
converged() (dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method)
(dpgen2.exploration.report.report_trust_levels_max.ExplorationReportTrustLevelsMax method)
(dpgen2.exploration.report.report_trust_levels_random.ExplorationReportTrustLevelsRandom method)
(dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
convergence:
explore[lmp]/convergence (Argument)
ConvergenceCheckStageScheduler (class in dpgen2.exploration.scheduler.convergence_check_stage_scheduler)
copy_scheduler_plans() (in module dpgen2.entrypoint.submit)
custom_shell_commands:
task_group_configs[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)
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)
do_finetune:
inputs/do_finetune (Argument)
download() (in module dpgen2.entrypoint.download)
download_by_def() (in module dpgen2.entrypoint.download)
download_dpgen2_artifacts() (in module dpgen2.utils.download_dpgen2_artifacts)
download_dpgen2_artifacts_by_def() (in module dpgen2.utils.download_dpgen2_artifacts)
DownloadDefinition (class in dpgen2.utils.download_dpgen2_artifacts)
dp_dist_train_args() (in module dpgen2.entrypoint.args)
dp_train_args() (in module dpgen2.entrypoint.args)
dpgen2
module
dpgen2.conf
module
dpgen2.conf.alloy_conf
module
dpgen2.conf.conf_generator
module
dpgen2.conf.file_conf
module
dpgen2.conf.unit_cells
module
dpgen2.constants
module
dpgen2.entrypoint
module
dpgen2.entrypoint.args
module
dpgen2.entrypoint.common
module
dpgen2.entrypoint.download
module
dpgen2.entrypoint.main
module
dpgen2.entrypoint.showkey
module
dpgen2.entrypoint.status
module
dpgen2.entrypoint.submit
module
dpgen2.entrypoint.watch
module
dpgen2.entrypoint.workflow
module
dpgen2.exploration
module
dpgen2.exploration.deviation
module
dpgen2.exploration.deviation.deviation_manager
module
dpgen2.exploration.deviation.deviation_std
module
dpgen2.exploration.render
module
dpgen2.exploration.render.traj_render
module
dpgen2.exploration.render.traj_render_lammps
module
dpgen2.exploration.report
module
dpgen2.exploration.report.report
module
dpgen2.exploration.report.report_adaptive_lower
module
dpgen2.exploration.report.report_trust_levels_base
module
dpgen2.exploration.report.report_trust_levels_max
module
dpgen2.exploration.report.report_trust_levels_random
module
dpgen2.exploration.scheduler
module
dpgen2.exploration.scheduler.convergence_check_stage_scheduler
module
dpgen2.exploration.scheduler.scheduler
module
dpgen2.exploration.scheduler.stage_scheduler
module
dpgen2.exploration.selector
module
dpgen2.exploration.selector.conf_filter
module
dpgen2.exploration.selector.conf_selector
module
dpgen2.exploration.selector.conf_selector_frame
module
dpgen2.exploration.task
module
dpgen2.exploration.task.conf_sampling_task_group
module
dpgen2.exploration.task.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.flow
module
dpgen2.flow.dpgen_loop
module
dpgen2.fp
module
dpgen2.fp.deepmd
module
dpgen2.fp.gaussian
module
dpgen2.fp.prep_fp
module
dpgen2.fp.run_fp
module
dpgen2.fp.vasp
module
dpgen2.fp.vasp_input
module
dpgen2.op
module
dpgen2.op.collect_data
module
dpgen2.op.md_settings
module
dpgen2.op.prep_dp_train
module
dpgen2.op.prep_lmp
module
dpgen2.op.run_dp_train
module
dpgen2.op.run_lmp
module
dpgen2.op.select_confs
module
dpgen2.superop
module
dpgen2.superop.block
module
dpgen2.superop.prep_run_dp_train
module
dpgen2.superop.prep_run_fp
module
dpgen2.superop.prep_run_lmp
module
dpgen2.utils
module
dpgen2.utils.binary_file_input
module
dpgen2.utils.bohrium_config
module
dpgen2.utils.chdir
module
dpgen2.utils.dflow_config
module
dpgen2.utils.dflow_query
module
dpgen2.utils.download_dpgen2_artifacts
module
dpgen2.utils.obj_artifact
module
dpgen2.utils.run_command
module
dpgen2.utils.step_config
module
dpgen_step_config_args() (in module dpgen2.entrypoint.args)
dt:
task_group_configs[lmp-md]/dt (Argument)
dump_object_to_file() (in module dpgen2.utils.obj_artifact)
E
ens:
task_group_configs[lmp-md]/ens (Argument)
envs:
default_step_config/template_config/envs (Argument)
step_configs/cl_step_config/template_config/envs (Argument)
step_configs/collect_data_config/template_config/envs (Argument)
step_configs/prep_explore_config/template_config/envs (Argument)
step_configs/prep_fp_config/template_config/envs (Argument)
step_configs/prep_train_config/template_config/envs (Argument)
step_configs/run_explore_config/template_config/envs (Argument)
step_configs/run_fp_config/template_config/envs (Argument)
step_configs/run_train_config/template_config/envs (Argument)
step_configs/select_confs_config/template_config/envs (Argument)
template_config/envs (Argument)
execute() (dpgen2.flow.dpgen_loop.MakeBlockId method)
(dpgen2.flow.dpgen_loop.SchedulerWrapper method)
(dpgen2.fp.prep_fp.PrepFp method)
(dpgen2.fp.run_fp.RunFp method)
(dpgen2.op.collect_data.CollectData method)
(dpgen2.op.prep_dp_train.PrepDPTrain method)
(dpgen2.op.prep_lmp.PrepLmp method)
(dpgen2.op.run_dp_train.RunDPTrain method)
(dpgen2.op.run_lmp.RunLmp method)
(dpgen2.op.select_confs.SelectConfs method)
(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)
explore (Argument)
explore:
explore/type (Argument)
type:
explore:
explore (Argument)
explore[lmp]/config (Argument)
config:
explore[lmp]/config/command (Argument)
command:
explore[lmp]/config/shuffle_models (Argument)
shuffle_models:
explore[lmp]/config/teacher_model_path (Argument)
teacher_model_path:
explore[lmp]/configuration_prefix (Argument)
configuration_prefix:
explore[lmp]/configurations (Argument)
configurations:
explore[lmp]/configurations/type (Argument)
type:
explore[lmp]/configurations[alloy]/atom_pert_dist (Argument)
atom_pert_dist:
explore[lmp]/configurations[alloy]/cell_pert_frac (Argument)
cell_pert_frac:
explore[lmp]/configurations[alloy]/concentration (Argument)
concentration:
explore[lmp]/configurations[alloy]/lattice (Argument)
lattice:
explore[lmp]/configurations[alloy]/numb_confs (Argument)
numb_confs:
explore[lmp]/configurations[alloy]/replicate (Argument)
replicate:
explore[lmp]/configurations[file]/files (Argument)
files:
explore[lmp]/configurations[file]/fmt (Argument)
fmt:
explore[lmp]/configurations[file]/prefix (Argument)
prefix:
explore[lmp]/configurations[file]/remove_pbc (Argument)
remove_pbc:
explore[lmp]/convergence (Argument)
convergence:
explore[lmp]/convergence/type (Argument)
type:
explore[lmp]/convergence[adaptive-lower]/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[lmp]/fatal_at_max (Argument)
FCC (class in dpgen2.conf.unit_cells)
FileConfGenerator (class in dpgen2.conf.file_conf)
files() (dpgen2.exploration.task.task.ExplorationTask method)
files:
explore[lmp]/configurations[file]/files (Argument)
find_only_one_key() (in module dpgen2.exploration.task.lmp_template_task_group)
(in module dpgen2.op.run_lmp)
find_slice_ranges() (in module dpgen2.utils.dflow_query)
fmt:
explore[lmp]/configurations[file]/fmt (Argument)
FooTask (class in dpgen2.exploration.task.task)
FooTaskGroup (class in dpgen2.exploration.task.task)
force_complete() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
force_stage_complete() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
fp (Argument)
fp:
fp/type (Argument)
type:
fp:
fp (Argument)
fp[deepmd]/inputs_config (Argument)
inputs_config:
fp[deepmd]/run_config (Argument)
run_config:
fp[deepmd]/run_config/log (Argument)
log:
fp[deepmd]/run_config/out (Argument)
out:
fp[deepmd]/run_config/teacher_model_path (Argument)
teacher_model_path:
fp[deepmd]/task_max (Argument)
task_max:
fp[gaussian]/inputs_config (Argument)
inputs_config:
fp[gaussian]/inputs_config/basis_set (Argument)
basis_set:
fp[gaussian]/inputs_config/charge (Argument)
charge:
fp[gaussian]/inputs_config/fragment_guesses (Argument)
fragment_guesses:
fp[gaussian]/inputs_config/keywords (Argument)
keywords:
fp[gaussian]/inputs_config/keywords_high_multiplicity (Argument)
keywords_high_multiplicity:
fp[gaussian]/inputs_config/multiplicity (Argument)
multiplicity:
fp[gaussian]/inputs_config/nproc (Argument)
nproc:
fp[gaussian]/run_config (Argument)
run_config:
fp[gaussian]/run_config/command (Argument)
command:
fp[gaussian]/run_config/out (Argument)
out:
fp[gaussian]/task_max (Argument)
task_max:
fp[vasp]/inputs_config (Argument)
inputs_config:
fp[vasp]/inputs_config/incar (Argument)
incar:
fp[vasp]/inputs_config/kgamma (Argument)
kgamma:
fp[vasp]/inputs_config/kspacing (Argument)
kspacing:
fp[vasp]/inputs_config/pp_files (Argument)
pp_files:
fp[vasp]/run_config (Argument)
run_config:
fp[vasp]/run_config/command (Argument)
command:
fp[vasp]/run_config/log (Argument)
log:
fp[vasp]/run_config/out (Argument)
out:
fp[vasp]/task_max (Argument)
task_max:
fp_args() (in module dpgen2.entrypoint.args)
fragment_guesses:
fp[gaussian]/inputs_config/fragment_guesses (Argument)
G
GaussianInputs (class in dpgen2.fp.gaussian)
gen_box() (dpgen2.conf.unit_cells.BCC method)
(dpgen2.conf.unit_cells.DIAMOND method)
(dpgen2.conf.unit_cells.FCC method)
(dpgen2.conf.unit_cells.HCP method)
(dpgen2.conf.unit_cells.SC method)
gen_doc() (in module dpgen2.conf.alloy_conf)
(in module dpgen2.entrypoint.args)
(in module dpgen2.utils.step_config)
generate() (dpgen2.conf.alloy_conf.AlloyConfGenerator method)
(dpgen2.conf.conf_generator.ConfGenerator method)
(dpgen2.conf.file_conf.FileConfGenerator method)
generate_alloy_conf_args() (in module dpgen2.conf.alloy_conf)
generate_alloy_conf_file_content() (in module dpgen2.conf.alloy_conf)
generate_file_content() (dpgen2.conf.alloy_conf.AlloyConf method)
generate_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.prep_fp.PrepFp class method)
(dpgen2.fp.run_fp.RunFp class method)
(dpgen2.op.collect_data.CollectData class method)
(dpgen2.op.prep_dp_train.PrepDPTrain class method)
(dpgen2.op.prep_lmp.PrepLmp class method)
(dpgen2.op.run_dp_train.RunDPTrain class method)
(dpgen2.op.run_lmp.RunLmp class method)
(dpgen2.op.select_confs.SelectConfs class method)
(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.prep_fp.PrepFp class method)
(dpgen2.fp.run_fp.RunFp class method)
(dpgen2.op.collect_data.CollectData class method)
(dpgen2.op.prep_dp_train.PrepDPTrain class method)
(dpgen2.op.prep_lmp.PrepLmp class method)
(dpgen2.op.run_dp_train.RunDPTrain class method)
(dpgen2.op.run_lmp.RunLmp class method)
(dpgen2.op.select_confs.SelectConfs class method)
(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)
global_config_workflow() (in module dpgen2.entrypoint.common)
group_size:
default_step_config/template_slice_config/group_size (Argument)
step_configs/cl_step_config/template_slice_config/group_size (Argument)
step_configs/collect_data_config/template_slice_config/group_size (Argument)
step_configs/prep_explore_config/template_slice_config/group_size (Argument)
step_configs/prep_fp_config/template_slice_config/group_size (Argument)
step_configs/prep_train_config/template_slice_config/group_size (Argument)
step_configs/run_explore_config/template_slice_config/group_size (Argument)
step_configs/run_fp_config/template_slice_config/group_size (Argument)
step_configs/run_train_config/template_slice_config/group_size (Argument)
step_configs/select_confs_config/template_slice_config/group_size (Argument)
template_slice_config/group_size (Argument)
H
HCP (class in dpgen2.conf.unit_cells)
host:
bohrium_config/host (Argument)
I
image:
default_step_config/template_config/image (Argument)
step_configs/cl_step_config/template_config/image (Argument)
step_configs/collect_data_config/template_config/image (Argument)
step_configs/prep_explore_config/template_config/image (Argument)
step_configs/prep_fp_config/template_config/image (Argument)
step_configs/prep_train_config/template_config/image (Argument)
step_configs/run_explore_config/template_config/image (Argument)
step_configs/run_fp_config/template_config/image (Argument)
step_configs/run_train_config/template_config/image (Argument)
step_configs/select_confs_config/template_config/image (Argument)
template_config/image (Argument)
incar:
fp[vasp]/inputs_config/incar (Argument)
incar_from_file() (dpgen2.fp.vasp_input.VaspInputs method)
incar_template (dpgen2.fp.vasp_input.VaspInputs property)
init_data_prefix:
inputs/init_data_prefix (Argument)
init_data_sys:
inputs/init_data_sys (Argument)
init_executor() (in module dpgen2.utils.step_config)
init_keys (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
init_model_numb_steps (Argument)
init_model_numb_steps:
init_model_numb_steps:
init_model_numb_steps (Argument)
train[dp-dist]/config/init_model_numb_steps (Argument)
train[dp]/config/init_model_numb_steps (Argument)
init_model_old_ratio (Argument)
init_model_old_ratio:
init_model_old_ratio:
init_model_old_ratio (Argument)
train[dp-dist]/config/init_model_old_ratio (Argument)
train[dp]/config/init_model_old_ratio (Argument)
init_model_policy (Argument)
init_model_policy:
init_model_policy:
init_model_policy (Argument)
train[dp-dist]/config/init_model_policy (Argument)
train[dp]/config/init_model_policy (Argument)
init_model_start_lr (Argument)
init_model_start_lr:
init_model_start_lr:
init_model_start_lr (Argument)
train[dp-dist]/config/init_model_start_lr (Argument)
train[dp]/config/init_model_start_lr (Argument)
init_model_start_pref_e (Argument)
init_model_start_pref_e:
init_model_start_pref_e:
init_model_start_pref_e (Argument)
train[dp-dist]/config/init_model_start_pref_e (Argument)
train[dp]/config/init_model_start_pref_e (Argument)
init_model_start_pref_f (Argument)
init_model_start_pref_f:
init_model_start_pref_f:
init_model_start_pref_f (Argument)
train[dp-dist]/config/init_model_start_pref_f (Argument)
train[dp]/config/init_model_start_pref_f (Argument)
init_model_start_pref_v (Argument)
init_model_start_pref_v:
init_model_start_pref_v:
init_model_start_pref_v (Argument)
train[dp-dist]/config/init_model_start_pref_v (Argument)
train[dp]/config/init_model_start_pref_v (Argument)
init_models_paths:
train[dp]/init_models_paths (Argument)
input_args() (in module dpgen2.entrypoint.args)
input_artifacts (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
input_extra_files:
task_group_configs[customized-lmp-template]/input_extra_files (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_configs[customized-lmp-template]/input_lmp_conf_name (Argument)
input_lmp_tmpl_name:
task_group_configs[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.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_configs[customized-lmp-template]/input_plm_tmpl_name (Argument)
inputs (Argument)
inputs:
inputs/do_finetune (Argument)
do_finetune:
inputs/init_data_prefix (Argument)
init_data_prefix:
inputs/init_data_sys (Argument)
init_data_sys:
inputs/mass_map (Argument)
mass_map:
inputs/mixed_type (Argument)
mixed_type:
inputs/type_map (Argument)
type_map:
inputs:
inputs (Argument)
inputs_config:
fp[deepmd]/inputs_config (Argument)
fp[gaussian]/inputs_config (Argument)
fp[vasp]/inputs_config (Argument)
K
k8s_api_server:
bohrium_config/k8s_api_server (Argument)
keys (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
keywords:
fp[gaussian]/inputs_config/keywords (Argument)
keywords_high_multiplicity:
fp[gaussian]/inputs_config/keywords_high_multiplicity (Argument)
kgamma:
fp[vasp]/inputs_config/kgamma (Argument)
kspacing:
fp[vasp]/inputs_config/kspacing (Argument)
L
lattice:
explore[lmp]/configurations[alloy]/lattice (Argument)
level_f_hi:
explore[lmp]/convergence[adaptive-lower]/level_f_hi (Argument)
explore[lmp]/convergence[fixed-levels-max-select]/level_f_hi (Argument)
explore[lmp]/convergence[fixed-levels]/level_f_hi (Argument)
level_f_lo:
explore[lmp]/convergence[fixed-levels-max-select]/level_f_lo (Argument)
explore[lmp]/convergence[fixed-levels]/level_f_lo (Argument)
level_v_hi:
explore[lmp]/convergence[adaptive-lower]/level_v_hi (Argument)
explore[lmp]/convergence[fixed-levels-max-select]/level_v_hi (Argument)
explore[lmp]/convergence[fixed-levels]/level_v_hi (Argument)
level_v_lo:
explore[lmp]/convergence[fixed-levels-max-select]/level_v_lo (Argument)
explore[lmp]/convergence[fixed-levels]/level_v_lo (Argument)
lmp_args() (dpgen2.op.run_lmp.RunLmp static method)
(in module dpgen2.entrypoint.args)
lmp_template_fname:
task_group_configs[lmp-template]/lmp_template_fname (Argument)
lmp_template_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config)
LmpTemplateTaskGroup (class in dpgen2.exploration.task.lmp_template_task_group)
load_object_from_file() (in module dpgen2.utils.obj_artifact)
log:
fp[deepmd]/run_config/log (Argument)
fp[vasp]/run_config/log (Argument)
loop_keys (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
M
main() (in module dpgen2.entrypoint.main)
main_parser() (in module dpgen2.entrypoint.main)
make_block_optional_parameter() (in module dpgen2.flow.dpgen_loop)
make_collect_data_optional_parameter() (in module dpgen2.superop.block)
make_concurrent_learning_op() (in module dpgen2.entrypoint.submit)
make_cont() (dpgen2.exploration.task.lmp_template_task_group.LmpTemplateTaskGroup method)
make_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_lmp_input() (in module dpgen2.exploration.task.lmp.lmp_input)
make_naive_exploration_scheduler() (in module dpgen2.entrypoint.submit)
make_optional_parameter() (in module dpgen2.entrypoint.submit)
make_potcar() (dpgen2.fp.vasp_input.VaspInputs method)
make_run_dp_train_optional_parameter() (in module dpgen2.superop.block)
make_task() (dpgen2.exploration.task.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)
make_task_group_from_config() (in module dpgen2.exploration.task.make_task_group_from_config)
MakeBlockId (class in dpgen2.flow.dpgen_loop)
mass_map:
inputs/mass_map (Argument)
matched_step_key() (in module dpgen2.utils.dflow_query)
MAX_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)
MAX_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)
max_numb_iter:
explore[lmp]/max_numb_iter (Argument)
MDSettings (class in dpgen2.op.md_settings)
MIN_DEVI_F (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)
MIN_DEVI_V (dpgen2.exploration.deviation.deviation_manager.DeviManager attribute)
mixed_type:
inputs/mixed_type (Argument)
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.main
dpgen2.entrypoint.showkey
dpgen2.entrypoint.status
dpgen2.entrypoint.submit
dpgen2.entrypoint.watch
dpgen2.entrypoint.workflow
dpgen2.exploration
dpgen2.exploration.deviation
dpgen2.exploration.deviation.deviation_manager
dpgen2.exploration.deviation.deviation_std
dpgen2.exploration.render
dpgen2.exploration.render.traj_render
dpgen2.exploration.render.traj_render_lammps
dpgen2.exploration.report
dpgen2.exploration.report.report
dpgen2.exploration.report.report_adaptive_lower
dpgen2.exploration.report.report_trust_levels_base
dpgen2.exploration.report.report_trust_levels_max
dpgen2.exploration.report.report_trust_levels_random
dpgen2.exploration.scheduler
dpgen2.exploration.scheduler.convergence_check_stage_scheduler
dpgen2.exploration.scheduler.scheduler
dpgen2.exploration.scheduler.stage_scheduler
dpgen2.exploration.selector
dpgen2.exploration.selector.conf_filter
dpgen2.exploration.selector.conf_selector
dpgen2.exploration.selector.conf_selector_frame
dpgen2.exploration.task
dpgen2.exploration.task.conf_sampling_task_group
dpgen2.exploration.task.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.flow
dpgen2.flow.dpgen_loop
dpgen2.fp
dpgen2.fp.deepmd
dpgen2.fp.gaussian
dpgen2.fp.prep_fp
dpgen2.fp.run_fp
dpgen2.fp.vasp
dpgen2.fp.vasp_input
dpgen2.op
dpgen2.op.collect_data
dpgen2.op.md_settings
dpgen2.op.prep_dp_train
dpgen2.op.prep_lmp
dpgen2.op.run_dp_train
dpgen2.op.run_lmp
dpgen2.op.select_confs
dpgen2.superop
dpgen2.superop.block
dpgen2.superop.prep_run_dp_train
dpgen2.superop.prep_run_fp
dpgen2.superop.prep_run_lmp
dpgen2.utils
dpgen2.utils.binary_file_input
dpgen2.utils.bohrium_config
dpgen2.utils.chdir
dpgen2.utils.dflow_config
dpgen2.utils.dflow_query
dpgen2.utils.download_dpgen2_artifacts
dpgen2.utils.obj_artifact
dpgen2.utils.run_command
dpgen2.utils.step_config
multiplicity:
fp[gaussian]/inputs_config/multiplicity (Argument)
N
n_checked_steps:
explore[lmp]/convergence[adaptive-lower]/n_checked_steps (Argument)
n_sample:
task_group_configs[customized-lmp-template]/n_sample (Argument)
task_group_configs[lmp-md]/n_sample (Argument)
task_group_configs[lmp-template]/n_sample (Argument)
name (Argument)
name:
name:
name (Argument)
neidelay:
task_group_configs[lmp-md]/neidelay (Argument)
next_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
no_candidate() (dpgen2.exploration.report.report.ExplorationReport method)
no_pbc:
task_group_configs[lmp-md]/no_pbc (Argument)
normalize() (in module dpgen2.conf.alloy_conf)
(in module dpgen2.entrypoint.args)
(in module dpgen2.exploration.task.make_task_group_from_config)
(in module dpgen2.utils.step_config)
normalize_config() (dpgen2.conf.conf_generator.ConfGenerator class method)
(dpgen2.fp.run_fp.RunFp class method)
(dpgen2.fp.vasp_input.VaspInputs static method)
(dpgen2.op.run_dp_train.RunDPTrain static method)
(dpgen2.op.run_lmp.RunLmp static method)
nproc:
fp[gaussian]/inputs_config/nproc (Argument)
npt_task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config)
NPTTaskGroup (class in dpgen2.exploration.task.npt_task_group)
nsteps:
task_group_configs[lmp-md]/nsteps (Argument)
numb_atoms() (dpgen2.conf.unit_cells.BCC method)
(dpgen2.conf.unit_cells.DIAMOND method)
(dpgen2.conf.unit_cells.FCC method)
(dpgen2.conf.unit_cells.HCP method)
(dpgen2.conf.unit_cells.SC method)
numb_candi_f:
explore[lmp]/convergence[adaptive-lower]/numb_candi_f (Argument)
numb_candi_v:
explore[lmp]/convergence[adaptive-lower]/numb_candi_v (Argument)
numb_confs:
explore[lmp]/configurations[alloy]/numb_confs (Argument)
numb_models:
train[dp]/numb_models (Argument)
O
optional_input_files() (dpgen2.fp.deepmd.RunDeepmd method)
(dpgen2.fp.gaussian.RunGaussian method)
(dpgen2.fp.run_fp.RunFp method)
(dpgen2.fp.vasp.RunVasp method)
out:
fp[deepmd]/run_config/out (Argument)
fp[gaussian]/run_config/out (Argument)
fp[vasp]/run_config/out (Argument)
output_artifacts (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
output_dir_pattern:
task_group_configs[customized-lmp-template]/output_dir_pattern (Argument)
output_lmp_conf_name:
task_group_configs[customized-lmp-template]/output_lmp_conf_name (Argument)
output_lmp_tmpl_name:
task_group_configs[customized-lmp-template]/output_lmp_tmpl_name (Argument)
output_nopbc:
explore[lmp]/output_nopbc (Argument)
output_parameters (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
output_plm_tmpl_name:
task_group_configs[customized-lmp-template]/output_plm_tmpl_name (Argument)
P
parallelism (Argument)
parallelism:
parallelism:
default_step_config/parallelism (Argument)
parallelism (Argument)
step_configs/cl_step_config/parallelism (Argument)
step_configs/collect_data_config/parallelism (Argument)
step_configs/prep_explore_config/parallelism (Argument)
step_configs/prep_fp_config/parallelism (Argument)
step_configs/prep_train_config/parallelism (Argument)
step_configs/run_explore_config/parallelism (Argument)
step_configs/run_fp_config/parallelism (Argument)
step_configs/run_train_config/parallelism (Argument)
step_configs/select_confs_config/parallelism (Argument)
parse_args() (in module dpgen2.entrypoint.main)
password:
bohrium_config/password (Argument)
pka_e:
task_group_configs[lmp-md]/pka_e (Argument)
plan_next_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
plm_template_fname:
task_group_configs[lmp-template]/plm_template_fname (Argument)
pool_size:
default_step_config/template_slice_config/pool_size (Argument)
step_configs/cl_step_config/template_slice_config/pool_size (Argument)
step_configs/collect_data_config/template_slice_config/pool_size (Argument)
step_configs/prep_explore_config/template_slice_config/pool_size (Argument)
step_configs/prep_fp_config/template_slice_config/pool_size (Argument)
step_configs/prep_train_config/template_slice_config/pool_size (Argument)
step_configs/run_explore_config/template_slice_config/pool_size (Argument)
step_configs/run_fp_config/template_slice_config/pool_size (Argument)
step_configs/run_train_config/template_slice_config/pool_size (Argument)
step_configs/select_confs_config/template_slice_config/pool_size (Argument)
template_slice_config/pool_size (Argument)
poscar_unit() (dpgen2.conf.unit_cells.BCC method)
(dpgen2.conf.unit_cells.DIAMOND method)
(dpgen2.conf.unit_cells.FCC method)
(dpgen2.conf.unit_cells.HCP method)
(dpgen2.conf.unit_cells.SC method)
potcars (dpgen2.fp.vasp_input.VaspInputs property)
potcars_from_file() (dpgen2.fp.vasp_input.VaspInputs method)
pp_files:
fp[vasp]/inputs_config/pp_files (Argument)
prefix:
explore[lmp]/configurations[file]/prefix (Argument)
prep_explore_config:
step_configs/prep_explore_config (Argument)
prep_fp_config:
step_configs/prep_fp_config (Argument)
prep_task() (dpgen2.fp.deepmd.PrepDeepmd method)
(dpgen2.fp.gaussian.PrepGaussian method)
(dpgen2.fp.prep_fp.PrepFp method)
(dpgen2.fp.vasp.PrepVasp method)
prep_train_config:
step_configs/prep_train_config (Argument)
PrepDeepmd (class in dpgen2.fp.deepmd)
PrepDPTrain (class in dpgen2.op.prep_dp_train)
PrepExplorationTaskGroup (in module dpgen2.op.prep_lmp)
PrepFp (class in dpgen2.fp.prep_fp)
PrepGaussian (class in dpgen2.fp.gaussian)
PrepLmp (class in dpgen2.op.prep_lmp)
PrepRunDPTrain (class in dpgen2.superop.prep_run_dp_train)
PrepRunFp (class in dpgen2.superop.prep_run_fp)
PrepRunLmp (class in dpgen2.superop.prep_run_lmp)
PrepVasp (class in dpgen2.fp.vasp)
press:
task_group_configs[lmp-md]/press (Argument)
print() (dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method)
print_convergence() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
print_header() (dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method)
print_keys_in_nice_format() (in module dpgen2.utils.dflow_query)
print_last_iteration() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
print_list_steps() (in module dpgen2.entrypoint.submit)
print_op_download_setting() (in module dpgen2.utils.download_dpgen2_artifacts)
project_id:
bohrium_config/project_id (Argument)
R
randomly_shuffle_models() (in module dpgen2.op.run_lmp)
rate_candi_f:
explore[lmp]/convergence[adaptive-lower]/rate_candi_f (Argument)
rate_candi_v:
explore[lmp]/convergence[adaptive-lower]/rate_candi_v (Argument)
reached_max_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
record() (dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.report_adaptive_lower.ExplorationReportAdaptiveLower method)
(dpgen2.exploration.report.report_trust_levels_base.ExplorationReportTrustLevels method)
relative_f_epsilon:
task_group_configs[lmp-md]/relative_f_epsilon (Argument)
relative_v_epsilon:
task_group_configs[lmp-md]/relative_v_epsilon (Argument)
remove_pbc:
explore[lmp]/configurations[file]/remove_pbc (Argument)
replicate:
explore[lmp]/configurations[alloy]/replicate (Argument)
repo_key:
bohrium_config/repo_key (Argument)
resubmit_concurrent_learning() (in module dpgen2.entrypoint.submit)
retry_on_transient_error:
default_step_config/template_config/retry_on_transient_error (Argument)
step_configs/cl_step_config/template_config/retry_on_transient_error (Argument)
step_configs/collect_data_config/template_config/retry_on_transient_error (Argument)
step_configs/prep_explore_config/template_config/retry_on_transient_error (Argument)
step_configs/prep_fp_config/template_config/retry_on_transient_error (Argument)
step_configs/prep_train_config/template_config/retry_on_transient_error (Argument)
step_configs/run_explore_config/template_config/retry_on_transient_error (Argument)
step_configs/run_fp_config/template_config/retry_on_transient_error (Argument)
step_configs/run_train_config/template_config/retry_on_transient_error (Argument)
step_configs/select_confs_config/template_config/retry_on_transient_error (Argument)
template_config/retry_on_transient_error (Argument)
revise_by_keys() (in module dpgen2.exploration.task.lmp_template_task_group)
revise_lmp_input_dump() (in module dpgen2.exploration.task.lmp_template_task_group)
revise_lmp_input_model() (in module dpgen2.exploration.task.lmp_template_task_group)
revise_lmp_input_plm() (in module dpgen2.exploration.task.lmp_template_task_group)
revisions:
task_group_configs[customized-lmp-template]/revisions (Argument)
task_group_configs[lmp-template]/revisions (Argument)
run_command() (in module dpgen2.utils.run_command)
run_config:
fp[deepmd]/run_config (Argument)
fp[gaussian]/run_config (Argument)
fp[vasp]/run_config (Argument)
run_explore_config:
step_configs/run_explore_config (Argument)
run_fp_config:
step_configs/run_fp_config (Argument)
run_task() (dpgen2.fp.deepmd.RunDeepmd method)
(dpgen2.fp.gaussian.RunGaussian method)
(dpgen2.fp.run_fp.RunFp method)
(dpgen2.fp.vasp.RunVasp method)
run_train_config:
step_configs/run_train_config (Argument)
RunDeepmd (class in dpgen2.fp.deepmd)
RunDPTrain (class in dpgen2.op.run_dp_train)
RunFp (class in dpgen2.fp.run_fp)
RunGaussian (class in dpgen2.fp.gaussian)
RunLmp (class in dpgen2.op.run_lmp)
RunVasp (class in dpgen2.fp.vasp)
S
save_as_file() (dpgen2.utils.binary_file_input.BinaryFileInput method)
SC (class in dpgen2.conf.unit_cells)
SchedulerWrapper (class in dpgen2.flow.dpgen_loop)
select() (dpgen2.exploration.selector.conf_selector.ConfSelector method)
(dpgen2.exploration.selector.conf_selector_frame.ConfSelectorFrames method)
select_confs_config:
step_configs/select_confs_config (Argument)
SelectConfs (class in dpgen2.op.select_confs)
set_conf() (dpgen2.exploration.task.conf_sampling_task_group.ConfSamplingTaskGroup method)
set_directory() (in module dpgen2.utils.chdir)
set_lmp() (dpgen2.exploration.task.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)
showkey() (in module dpgen2.entrypoint.showkey)
shuffle_models (Argument)
shuffle_models:
shuffle_models:
explore[lmp]/config/shuffle_models (Argument)
shuffle_models (Argument)
skip_training() (dpgen2.op.run_dp_train.RunDPTrain static method)
sort_slice_ops() (in module dpgen2.utils.dflow_query)
stages:
explore[lmp]/stages (Argument)
StageScheduler (class in dpgen2.exploration.scheduler.stage_scheduler)
status() (in module dpgen2.entrypoint.status)
step_conf_args() (in module dpgen2.utils.step_config)
step_configs (Argument)
step_configs:
step_configs/cl_step_config (Argument)
cl_step_config:
step_configs/cl_step_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/cl_step_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/cl_step_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/cl_step_config/executor (Argument)
executor:
step_configs/cl_step_config/executor/type (Argument)
type:
step_configs/cl_step_config/parallelism (Argument)
parallelism:
step_configs/cl_step_config/template_config (Argument)
template_config:
step_configs/cl_step_config/template_config/envs (Argument)
envs:
step_configs/cl_step_config/template_config/image (Argument)
image:
step_configs/cl_step_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/cl_step_config/template_config/timeout (Argument)
timeout:
step_configs/cl_step_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/cl_step_config/template_slice_config (Argument)
template_slice_config:
step_configs/cl_step_config/template_slice_config/group_size (Argument)
group_size:
step_configs/cl_step_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/collect_data_config (Argument)
collect_data_config:
step_configs/collect_data_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/collect_data_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/collect_data_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/collect_data_config/executor (Argument)
executor:
step_configs/collect_data_config/executor/type (Argument)
type:
step_configs/collect_data_config/parallelism (Argument)
parallelism:
step_configs/collect_data_config/template_config (Argument)
template_config:
step_configs/collect_data_config/template_config/envs (Argument)
envs:
step_configs/collect_data_config/template_config/image (Argument)
image:
step_configs/collect_data_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/collect_data_config/template_config/timeout (Argument)
timeout:
step_configs/collect_data_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/collect_data_config/template_slice_config (Argument)
template_slice_config:
step_configs/collect_data_config/template_slice_config/group_size (Argument)
group_size:
step_configs/collect_data_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/prep_explore_config (Argument)
prep_explore_config:
step_configs/prep_explore_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/prep_explore_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/prep_explore_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/prep_explore_config/executor (Argument)
executor:
step_configs/prep_explore_config/executor/type (Argument)
type:
step_configs/prep_explore_config/parallelism (Argument)
parallelism:
step_configs/prep_explore_config/template_config (Argument)
template_config:
step_configs/prep_explore_config/template_config/envs (Argument)
envs:
step_configs/prep_explore_config/template_config/image (Argument)
image:
step_configs/prep_explore_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/prep_explore_config/template_config/timeout (Argument)
timeout:
step_configs/prep_explore_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/prep_explore_config/template_slice_config (Argument)
template_slice_config:
step_configs/prep_explore_config/template_slice_config/group_size (Argument)
group_size:
step_configs/prep_explore_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/prep_fp_config (Argument)
prep_fp_config:
step_configs/prep_fp_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/prep_fp_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/prep_fp_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/prep_fp_config/executor (Argument)
executor:
step_configs/prep_fp_config/executor/type (Argument)
type:
step_configs/prep_fp_config/parallelism (Argument)
parallelism:
step_configs/prep_fp_config/template_config (Argument)
template_config:
step_configs/prep_fp_config/template_config/envs (Argument)
envs:
step_configs/prep_fp_config/template_config/image (Argument)
image:
step_configs/prep_fp_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/prep_fp_config/template_config/timeout (Argument)
timeout:
step_configs/prep_fp_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/prep_fp_config/template_slice_config (Argument)
template_slice_config:
step_configs/prep_fp_config/template_slice_config/group_size (Argument)
group_size:
step_configs/prep_fp_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/prep_train_config (Argument)
prep_train_config:
step_configs/prep_train_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/prep_train_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/prep_train_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/prep_train_config/executor (Argument)
executor:
step_configs/prep_train_config/executor/type (Argument)
type:
step_configs/prep_train_config/parallelism (Argument)
parallelism:
step_configs/prep_train_config/template_config (Argument)
template_config:
step_configs/prep_train_config/template_config/envs (Argument)
envs:
step_configs/prep_train_config/template_config/image (Argument)
image:
step_configs/prep_train_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/prep_train_config/template_config/timeout (Argument)
timeout:
step_configs/prep_train_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/prep_train_config/template_slice_config (Argument)
template_slice_config:
step_configs/prep_train_config/template_slice_config/group_size (Argument)
group_size:
step_configs/prep_train_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/run_explore_config (Argument)
run_explore_config:
step_configs/run_explore_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/run_explore_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/run_explore_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/run_explore_config/executor (Argument)
executor:
step_configs/run_explore_config/executor/type (Argument)
type:
step_configs/run_explore_config/parallelism (Argument)
parallelism:
step_configs/run_explore_config/template_config (Argument)
template_config:
step_configs/run_explore_config/template_config/envs (Argument)
envs:
step_configs/run_explore_config/template_config/image (Argument)
image:
step_configs/run_explore_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/run_explore_config/template_config/timeout (Argument)
timeout:
step_configs/run_explore_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/run_explore_config/template_slice_config (Argument)
template_slice_config:
step_configs/run_explore_config/template_slice_config/group_size (Argument)
group_size:
step_configs/run_explore_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/run_fp_config (Argument)
run_fp_config:
step_configs/run_fp_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/run_fp_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/run_fp_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/run_fp_config/executor (Argument)
executor:
step_configs/run_fp_config/executor/type (Argument)
type:
step_configs/run_fp_config/parallelism (Argument)
parallelism:
step_configs/run_fp_config/template_config (Argument)
template_config:
step_configs/run_fp_config/template_config/envs (Argument)
envs:
step_configs/run_fp_config/template_config/image (Argument)
image:
step_configs/run_fp_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/run_fp_config/template_config/timeout (Argument)
timeout:
step_configs/run_fp_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/run_fp_config/template_slice_config (Argument)
template_slice_config:
step_configs/run_fp_config/template_slice_config/group_size (Argument)
group_size:
step_configs/run_fp_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/run_train_config (Argument)
run_train_config:
step_configs/run_train_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/run_train_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/run_train_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/run_train_config/executor (Argument)
executor:
step_configs/run_train_config/executor/type (Argument)
type:
step_configs/run_train_config/parallelism (Argument)
parallelism:
step_configs/run_train_config/template_config (Argument)
template_config:
step_configs/run_train_config/template_config/envs (Argument)
envs:
step_configs/run_train_config/template_config/image (Argument)
image:
step_configs/run_train_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/run_train_config/template_config/timeout (Argument)
timeout:
step_configs/run_train_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/run_train_config/template_slice_config (Argument)
template_slice_config:
step_configs/run_train_config/template_slice_config/group_size (Argument)
group_size:
step_configs/run_train_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs/select_confs_config (Argument)
select_confs_config:
step_configs/select_confs_config/continue_on_failed (Argument)
continue_on_failed:
step_configs/select_confs_config/continue_on_num_success (Argument)
continue_on_num_success:
step_configs/select_confs_config/continue_on_success_ratio (Argument)
continue_on_success_ratio:
step_configs/select_confs_config/executor (Argument)
executor:
step_configs/select_confs_config/executor/type (Argument)
type:
step_configs/select_confs_config/parallelism (Argument)
parallelism:
step_configs/select_confs_config/template_config (Argument)
template_config:
step_configs/select_confs_config/template_config/envs (Argument)
envs:
step_configs/select_confs_config/template_config/image (Argument)
image:
step_configs/select_confs_config/template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
step_configs/select_confs_config/template_config/timeout (Argument)
timeout:
step_configs/select_confs_config/template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
step_configs/select_confs_config/template_slice_config (Argument)
template_slice_config:
step_configs/select_confs_config/template_slice_config/group_size (Argument)
group_size:
step_configs/select_confs_config/template_slice_config/pool_size (Argument)
pool_size:
step_configs:
step_configs (Argument)
storage_client:
bohrium_config/storage_client (Argument)
student_model_path:
train[dp-dist]/student_model_path (Argument)
submit_args() (in module dpgen2.entrypoint.args)
submit_concurrent_learning() (in module dpgen2.entrypoint.submit)
successful_step_keys() (in module dpgen2.entrypoint.submit)
T
task_group_args() (in module dpgen2.exploration.task.make_task_group_from_config)
task_group_configs (Argument)
task_group_configs:
task_group_configs/type (Argument)
type:
task_group_configs:
task_group_configs (Argument)
task_group_configs[customized-lmp-template]/conf_idx (Argument)
conf_idx:
task_group_configs[customized-lmp-template]/custom_shell_commands (Argument)
custom_shell_commands:
task_group_configs[customized-lmp-template]/input_extra_files (Argument)
input_extra_files:
task_group_configs[customized-lmp-template]/input_lmp_conf_name (Argument)
input_lmp_conf_name:
task_group_configs[customized-lmp-template]/input_lmp_tmpl_name (Argument)
input_lmp_tmpl_name:
task_group_configs[customized-lmp-template]/input_plm_tmpl_name (Argument)
input_plm_tmpl_name:
task_group_configs[customized-lmp-template]/n_sample (Argument)
n_sample:
task_group_configs[customized-lmp-template]/output_dir_pattern (Argument)
output_dir_pattern:
task_group_configs[customized-lmp-template]/output_lmp_conf_name (Argument)
output_lmp_conf_name:
task_group_configs[customized-lmp-template]/output_lmp_tmpl_name (Argument)
output_lmp_tmpl_name:
task_group_configs[customized-lmp-template]/output_plm_tmpl_name (Argument)
output_plm_tmpl_name:
task_group_configs[customized-lmp-template]/revisions (Argument)
revisions:
task_group_configs[customized-lmp-template]/traj_freq (Argument)
traj_freq:
task_group_configs[lmp-md]/conf_idx (Argument)
conf_idx:
task_group_configs[lmp-md]/dt (Argument)
dt:
task_group_configs[lmp-md]/ens (Argument)
ens:
task_group_configs[lmp-md]/n_sample (Argument)
n_sample:
task_group_configs[lmp-md]/neidelay (Argument)
neidelay:
task_group_configs[lmp-md]/no_pbc (Argument)
no_pbc:
task_group_configs[lmp-md]/nsteps (Argument)
nsteps:
task_group_configs[lmp-md]/pka_e (Argument)
pka_e:
task_group_configs[lmp-md]/press (Argument)
press:
task_group_configs[lmp-md]/relative_f_epsilon (Argument)
relative_f_epsilon:
task_group_configs[lmp-md]/relative_v_epsilon (Argument)
relative_v_epsilon:
task_group_configs[lmp-md]/tau_p (Argument)
tau_p:
task_group_configs[lmp-md]/tau_t (Argument)
tau_t:
task_group_configs[lmp-md]/temps (Argument)
temps:
task_group_configs[lmp-md]/trj_freq (Argument)
trj_freq:
task_group_configs[lmp-md]/use_clusters (Argument)
use_clusters:
task_group_configs[lmp-template]/conf_idx (Argument)
conf_idx:
task_group_configs[lmp-template]/lmp_template_fname (Argument)
lmp_template_fname:
task_group_configs[lmp-template]/n_sample (Argument)
n_sample:
task_group_configs[lmp-template]/plm_template_fname (Argument)
plm_template_fname:
task_group_configs[lmp-template]/revisions (Argument)
revisions:
task_group_configs[lmp-template]/traj_freq (Argument)
traj_freq:
task_list (dpgen2.exploration.task.task.ExplorationTaskGroup property)
(dpgen2.exploration.task.task.FooTaskGroup property)
task_max:
fp[deepmd]/task_max (Argument)
fp[gaussian]/task_max (Argument)
fp[vasp]/task_max (Argument)
tau_p:
task_group_configs[lmp-md]/tau_p (Argument)
tau_t:
task_group_configs[lmp-md]/tau_t (Argument)
teacher_model_path (Argument)
teacher_model_path:
teacher_model_path:
explore[lmp]/config/teacher_model_path (Argument)
fp[deepmd]/run_config/teacher_model_path (Argument)
teacher_model_path (Argument)
template_conf_args() (in module dpgen2.utils.step_config)
template_config (Argument)
template_config:
template_config/envs (Argument)
envs:
template_config/image (Argument)
image:
template_config/retry_on_transient_error (Argument)
retry_on_transient_error:
template_config/timeout (Argument)
timeout:
template_config/timeout_as_transient_error (Argument)
timeout_as_transient_error:
template_config:
default_step_config/template_config (Argument)
step_configs/cl_step_config/template_config (Argument)
step_configs/collect_data_config/template_config (Argument)
step_configs/prep_explore_config/template_config (Argument)
step_configs/prep_fp_config/template_config (Argument)
step_configs/prep_train_config/template_config (Argument)
step_configs/run_explore_config/template_config (Argument)
step_configs/run_fp_config/template_config (Argument)
step_configs/run_train_config/template_config (Argument)
step_configs/select_confs_config/template_config (Argument)
template_config (Argument)
template_script:
train[dp-dist]/template_script (Argument)
train[dp]/template_script (Argument)
template_slice_conf_args() (in module dpgen2.utils.step_config)
template_slice_config (Argument)
template_slice_config:
template_slice_config/group_size (Argument)
group_size:
template_slice_config/pool_size (Argument)
pool_size:
template_slice_config:
default_step_config/template_slice_config (Argument)
step_configs/cl_step_config/template_slice_config (Argument)
step_configs/collect_data_config/template_slice_config (Argument)
step_configs/prep_explore_config/template_slice_config (Argument)
step_configs/prep_fp_config/template_slice_config (Argument)
step_configs/prep_train_config/template_slice_config (Argument)
step_configs/run_explore_config/template_slice_config (Argument)
step_configs/run_fp_config/template_slice_config (Argument)
step_configs/run_train_config/template_slice_config (Argument)
step_configs/select_confs_config/template_slice_config (Argument)
template_slice_config (Argument)
temps:
task_group_configs[lmp-md]/temps (Argument)
timeout:
default_step_config/template_config/timeout (Argument)
step_configs/cl_step_config/template_config/timeout (Argument)
step_configs/collect_data_config/template_config/timeout (Argument)
step_configs/prep_explore_config/template_config/timeout (Argument)
step_configs/prep_fp_config/template_config/timeout (Argument)
step_configs/prep_train_config/template_config/timeout (Argument)
step_configs/run_explore_config/template_config/timeout (Argument)
step_configs/run_fp_config/template_config/timeout (Argument)
step_configs/run_train_config/template_config/timeout (Argument)
step_configs/select_confs_config/template_config/timeout (Argument)
template_config/timeout (Argument)
timeout_as_transient_error:
default_step_config/template_config/timeout_as_transient_error (Argument)
step_configs/cl_step_config/template_config/timeout_as_transient_error (Argument)
step_configs/collect_data_config/template_config/timeout_as_transient_error (Argument)
step_configs/prep_explore_config/template_config/timeout_as_transient_error (Argument)
step_configs/prep_fp_config/template_config/timeout_as_transient_error (Argument)
step_configs/prep_train_config/template_config/timeout_as_transient_error (Argument)
step_configs/run_explore_config/template_config/timeout_as_transient_error (Argument)
step_configs/run_fp_config/template_config/timeout_as_transient_error (Argument)
step_configs/run_train_config/template_config/timeout_as_transient_error (Argument)
step_configs/select_confs_config/template_config/timeout_as_transient_error (Argument)
template_config/timeout_as_transient_error (Argument)
to_str() (dpgen2.op.md_settings.MDSettings method)
train (Argument)
train:
train/type (Argument)
type:
train:
train (Argument)
train[dp-dist]/config (Argument)
config:
train[dp-dist]/config/init_model_numb_steps (Argument)
init_model_numb_steps:
train[dp-dist]/config/init_model_old_ratio (Argument)
init_model_old_ratio:
train[dp-dist]/config/init_model_policy (Argument)
init_model_policy:
train[dp-dist]/config/init_model_start_lr (Argument)
init_model_start_lr:
train[dp-dist]/config/init_model_start_pref_e (Argument)
init_model_start_pref_e:
train[dp-dist]/config/init_model_start_pref_f (Argument)
init_model_start_pref_f:
train[dp-dist]/config/init_model_start_pref_v (Argument)
init_model_start_pref_v:
train[dp-dist]/student_model_path (Argument)
student_model_path:
train[dp-dist]/template_script (Argument)
template_script:
train[dp]/config (Argument)
config:
train[dp]/config/init_model_numb_steps (Argument)
init_model_numb_steps:
train[dp]/config/init_model_old_ratio (Argument)
init_model_old_ratio:
train[dp]/config/init_model_policy (Argument)
init_model_policy:
train[dp]/config/init_model_start_lr (Argument)
init_model_start_lr:
train[dp]/config/init_model_start_pref_e (Argument)
init_model_start_pref_e:
train[dp]/config/init_model_start_pref_f (Argument)
init_model_start_pref_f:
train[dp]/config/init_model_start_pref_v (Argument)
init_model_start_pref_v:
train[dp]/init_models_paths (Argument)
init_models_paths:
train[dp]/numb_models (Argument)
numb_models:
train[dp]/template_script (Argument)
template_script:
training_args() (dpgen2.op.run_dp_train.RunDPTrain static method)
traj_freq:
task_group_configs[customized-lmp-template]/traj_freq (Argument)
task_group_configs[lmp-template]/traj_freq (Argument)
TrajRender (class in dpgen2.exploration.render.traj_render)
TrajRenderLammps (class in dpgen2.exploration.render.traj_render_lammps)
trj_freq:
task_group_configs[lmp-md]/trj_freq (Argument)
type:
default_step_config/executor/type (Argument)
executor/type (Argument)
explore/type (Argument)
explore[lmp]/configurations/type (Argument)
explore[lmp]/convergence/type (Argument)
fp/type (Argument)
step_configs/cl_step_config/executor/type (Argument)
step_configs/collect_data_config/executor/type (Argument)
step_configs/prep_explore_config/executor/type (Argument)
step_configs/prep_fp_config/executor/type (Argument)
step_configs/prep_train_config/executor/type (Argument)
step_configs/run_explore_config/executor/type (Argument)
step_configs/run_fp_config/executor/type (Argument)
step_configs/run_train_config/executor/type (Argument)
step_configs/select_confs_config/executor/type (Argument)
task_group_configs/type (Argument)
train/type (Argument)
type_map:
inputs/type_map (Argument)
U
update_finished_steps() (in module dpgen2.entrypoint.watch)
update_reuse_step_scheduler() (in module dpgen2.entrypoint.submit)
upload_python_packages (Argument)
upload_python_packages:
upload_python_packages:
upload_python_packages (Argument)
use_clusters:
task_group_configs[lmp-md]/use_clusters (Argument)
username:
bohrium_config/username (Argument)
V
validate_trajs() (dpgen2.op.select_confs.SelectConfs static method)
variant_conf() (in module dpgen2.entrypoint.args)
variant_conv() (in module dpgen2.entrypoint.args)
variant_executor() (in module dpgen2.utils.step_config)
variant_explore() (in module dpgen2.entrypoint.args)
variant_fp() (in module dpgen2.entrypoint.args)
variant_task_group() (in module dpgen2.exploration.task.make_task_group_from_config)
variant_train() (in module dpgen2.entrypoint.args)
VaspInputs (class in dpgen2.fp.vasp_input)
W
watch() (in module dpgen2.entrypoint.watch)
workflow_concurrent_learning() (in module dpgen2.entrypoint.submit)
workflow_config_from_dict() (in module dpgen2.utils.dflow_config)
write_data_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method)
write_other_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method)
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