Index

A

add() (pfd.exploration.converge.conf_filter_conv.ConfFiltersConv method) (pfd.exploration.selector.conf_filter.ConfFilters method) add_def() (pfd.utils.download_pfd_artifacts.DownloadDefinition method) add_file() (pfd.exploration.task.task.ExplorationTask method) add_group() (pfd.exploration.task.task_group.BaseExplorationTaskGroup method) add_input() (pfd.utils.download_pfd_artifacts.DownloadDefinition method) add_output() (pfd.utils.download_pfd_artifacts.DownloadDefinition method) add_report() (pfd.exploration.inference.eval_model.TestReports method) (pfd.exploration.scheduler.sheduler.Scheduler method) add_task() (pfd.exploration.task.task_group.BaseExplorationTaskGroup method)

add_task_group() (pfd.exploration.task.stage.ExplorationStage method) args() (pfd.exploration.converge.check_conv.CheckConv class method) (pfd.exploration.converge.energy_conv.EnerConvRMSE class method) (pfd.exploration.converge.energy_conv_filter.EnerConfFilter class method) (pfd.exploration.converge.energy_conv_filter.ForceConfFilter class method) (pfd.exploration.converge.force_conv.ForceConvRMSE class method) (pfd.exploration.selector.distance_conf_filter.BoxLengthFilter static method) (pfd.exploration.selector.distance_conf_filter.BoxSkewnessConfFilter static method) (pfd.exploration.selector.distance_conf_filter.DistanceConfFilter static method) ase_args() (in module pfd.entrypoint.args) atom_numb (pfd.exploration.inference.eval_model.TestReport attribute)

B

BaseExplorationTaskGroup (class in pfd.exploration.task.task_group) BinaryFileInput (class in pfd.utils.binary_file_input) bohrium_conf_args() (in module pfd.entrypoint.args)

bohrium_config_from_dict() (in module pfd.utils.bohrium_config) BoxLengthFilter (class in pfd.exploration.selector.distance_conf_filter) BoxSkewnessConfFilter (class in pfd.exploration.selector.distance_conf_filter)

C

caly_args() (in module pfd.entrypoint.args) chdir() (in module pfd.utils.chdir) check() (pfd.exploration.converge.conf_filter_conv.ConfFilterConv method) (pfd.exploration.converge.conf_filter_conv.ConfFiltersConv method) (pfd.exploration.converge.energy_conv_filter.EnerConfFilter method) (pfd.exploration.converge.energy_conv_filter.ForceConfFilter method) (pfd.exploration.selector.conf_filter.ConfFilter method) (pfd.exploration.selector.conf_filter.ConfFilters method) (pfd.exploration.selector.distance_conf_filter.BoxLengthFilter method) (pfd.exploration.selector.distance_conf_filter.BoxSkewnessConfFilter method) (pfd.exploration.selector.distance_conf_filter.DistanceConfFilter method) check_conv() (pfd.exploration.converge.check_conv.CheckConv method) (pfd.exploration.converge.energy_conv.EnerConvRMSE method) (pfd.exploration.converge.force_conv.ForceConvRMSE method) check_multiples() (in module pfd.exploration.selector.distance_conf_filter) CheckConv (class in pfd.exploration.converge.check_conv) clear() (pfd.exploration.task.stage.ExplorationStage method) (pfd.exploration.task.task_group.BaseExplorationTaskGroup method)

clear_data() (pfd.exploration.inference.eval_model.EvalModel method) clear_model() (pfd.exploration.inference.eval_model.EvalModel method) collect_data_config (pfd.flow.data_gen.DataGen attribute) collect_data_op (pfd.flow.data_gen.DataGen attribute) CollectData (class in pfd.op.collect) conf_args() (in module pfd.entrypoint.args) ConfFilter (class in pfd.exploration.selector.conf_filter) ConfFilterConv (class in pfd.exploration.converge.conf_filter_conv) ConfFilters (class in pfd.exploration.selector.conf_filter) ConfFiltersConv (class in pfd.exploration.converge.conf_filter_conv) ConfSamplingTaskGroup (class in pfd.exploration.task.conf_sampling_task_group) ConfSelector (class in pfd.exploration.selector.conf_selector) ConfSelectorFrames (class in pfd.exploration.selector.conf_selector_frame) converged (pfd.exploration.converge.check_conv.ConvReport attribute) convergence (pfd.exploration.scheduler.sheduler.Scheduler property) ConvReport (class in pfd.exploration.converge.check_conv) criteria (pfd.exploration.converge.check_conv.ConvReport attribute)

D

data (pfd.exploration.inference.eval_model.EvalModel property) DataGen (class in pfd.flow.data_gen) default_step_config_args() (in module pfd.entrypoint.args) dflow_conf_args() (in module pfd.entrypoint.args) dflow_config() (in module pfd.utils.dflow_config) dflow_config_lower() (in module pfd.utils.dflow_config) dflow_s3_config() (in module pfd.utils.dflow_config) dflow_s3_config_lower() (in module pfd.utils.dflow_config) dispatcher_args() (in module pfd.utils.step_config) DistanceConfFilter (class in pfd.exploration.selector.distance_conf_filter) doc() (pfd.exploration.converge.check_conv.CheckConv class method) (pfd.exploration.converge.energy_conv.EnerConvRMSE class method) (pfd.exploration.converge.energy_conv_filter.EnerConfFilter class method) (pfd.exploration.converge.energy_conv_filter.ForceConfFilter class method) (pfd.exploration.converge.force_conv.ForceConvRMSE class method) (pfd.exploration.selector.distance_conf_filter.BoxLengthFilter static method) (pfd.exploration.selector.distance_conf_filter.BoxSkewnessConfFilter static method) (pfd.exploration.selector.distance_conf_filter.DistanceConfFilter static method)

download() (in module pfd.entrypoint.download) download_by_def() (in module pfd.entrypoint.download) download_end_result() (in module pfd.entrypoint.download) download_path (pfd.entrypoint.submit.FlowGen property) download_pfd_artifacts() (in module pfd.utils.download_pfd_artifacts) download_pfd_artifacts_by_def() (in module pfd.utils.download_pfd_artifacts) DownloadDefinition (class in pfd.utils.download_pfd_artifacts) dump_object_to_file() (in module pfd.utils.obj_artifact)

E

EnerConfFilter (class in pfd.exploration.converge.energy_conv_filter) EnerConvRMSE (class in pfd.exploration.converge.energy_conv) energy_rmse (pfd.exploration.converge.check_conv.ConvReport attribute) EnergySelect (class in pfd.exploration.selector.energy_select) EvalModel (class in pfd.exploration.inference.eval_model) evaluate() (pfd.exploration.inference.eval_model.EvalModel method) evaluate_args() (in module pfd.entrypoint.args) execute() (pfd.op.collect.CollectData method) (pfd.op.model_test.ModelTestOP method) (pfd.op.select_confs.SelectConfs method) (pfd.op.stage.StageScheduler method)

expand_idx() (in module pfd.entrypoint.common) expand_sys_str() (in module pfd.entrypoint.common) expl_stages (pfd.exploration.scheduler.sheduler.Scheduler property) ExplorationStage (class in pfd.exploration.task.stage) ExplorationTask (class in pfd.exploration.task.task) ExplorationTaskGroup (class in pfd.exploration.task.task_group) explore_args() (in module pfd.entrypoint.args) explore_style (pfd.exploration.scheduler.sheduler.Scheduler property)

F

files() (pfd.exploration.task.task.ExplorationTask method) filter_by_entropy() (pfd.op.select_confs.SelectConfs method) find_slice_ranges() (in module pfd.utils.dflow_query) FlowGen (class in pfd.entrypoint.submit) fold_keys() (in module pfd.entrypoint.submit) FooTask (class in pfd.exploration.task.task_group)

FooTaskGroup (class in pfd.exploration.task.task_group) force_rmse (pfd.exploration.converge.check_conv.ConvReport attribute) ForceConfFilter (class in pfd.exploration.converge.energy_conv_filter) ForceConvRMSE (class in pfd.exploration.converge.force_conv) fp_args() (in module pfd.entrypoint.args) ft (pfd.exploration.scheduler.sheduler.Scheduler property)

G

gen_doc() (in module pfd.entrypoint.args) (in module pfd.utils.step_config) get_all_schedulers() (in module pfd.utils.dflow_query) get_and_output_systems() (pfd.exploration.inference.eval_model.TestReports method) get_artifact_from_uri() (in module pfd.utils.artifact_uri) get_checker() (pfd.exploration.converge.check_conv.CheckConv static method) get_checkers() (pfd.exploration.converge.check_conv.CheckConv static method) get_conf_filters() (in module pfd.entrypoint.submit) get_conf_filters_conv() (in module pfd.entrypoint.submit) get_confs() (pfd.exploration.render.traj_render.TrajRender method) (pfd.exploration.render.traj_render_lammps.TrajRenderLammps method) get_driver() (pfd.exploration.inference.eval_model.EvalModel static method) (pfd.exploration.render.traj_render.TrajRender static method) get_drivers() (pfd.exploration.inference.eval_model.EvalModel static method) (pfd.exploration.render.traj_render.TrajRender static method) get_filter() (pfd.exploration.converge.conf_filter_conv.ConfFilterConv static method) get_filters() (pfd.exploration.converge.conf_filter_conv.ConfFilterConv static method) get_input_sign() (pfd.op.collect.CollectData class method) (pfd.op.model_test.ModelTestOP class method) (pfd.op.select_confs.SelectConfs class method) (pfd.op.stage.StageScheduler class method)

get_iteration() (in module pfd.utils.dflow_query) get_last_iteration() (in module pfd.utils.dflow_query) get_last_scheduler() (in module pfd.utils.dflow_query) get_mae() (in module pfd.exploration.inference.util) get_nframes() (pfd.exploration.inference.eval_model.TestReports method) get_output_sign() (pfd.op.collect.CollectData class method) (pfd.op.model_test.ModelTestOP class method) (pfd.op.select_confs.SelectConfs class method) (pfd.op.stage.StageScheduler class method) get_resubmit_keys() (in module pfd.entrypoint.submit) get_rmse() (in module pfd.exploration.inference.util) get_status() (pfd.exploration.scheduler.sheduler.Scheduler method) get_subkey() (in module pfd.utils.dflow_query) get_superop() (in module pfd.entrypoint.submit) get_systems() (pfd.exploration.inference.eval_model.TestReports method) get_systems_from_data() (in module pfd.entrypoint.submit) get_weighted_rmse_e_atom() (pfd.exploration.inference.eval_model.TestReports method) get_weighted_rmse_f() (pfd.exploration.inference.eval_model.TestReports method) global_config_workflow() (in module pfd.entrypoint.common)

H

h_filter_args() (in module pfd.entrypoint.args)

I

idx_stage (pfd.exploration.scheduler.sheduler.Scheduler property) inference() (pfd.exploration.inference.eval_model.EvalModel method) init_executor() (in module pfd.utils.step_config) input_artifacts (pfd.flow.data_gen.DataGen property)

input_parameters (pfd.flow.data_gen.DataGen property) inputs_args() (in module pfd.entrypoint.args) is_first_iteration (pfd.exploration.scheduler.sheduler.Scheduler property) iter_numb (pfd.exploration.scheduler.sheduler.Scheduler property) iteration (pfd.exploration.converge.check_conv.ConvReport attribute)

L

lab_e (pfd.exploration.inference.eval_model.TestReport attribute) lab_f (pfd.exploration.inference.eval_model.TestReport attribute) lab_v (pfd.exploration.inference.eval_model.TestReport attribute)

label_args() (in module pfd.entrypoint.args) load_model() (pfd.exploration.inference.eval_model.EvalModel method) load_object_from_file() (in module pfd.utils.obj_artifact) log (pfd.exploration.scheduler.sheduler.Scheduler property)

M

mae_e (pfd.exploration.inference.eval_model.TestReport attribute) mae_e_atom (pfd.exploration.inference.eval_model.TestReport attribute) mae_f (pfd.exploration.inference.eval_model.TestReport attribute) mae_v (pfd.exploration.inference.eval_model.TestReport attribute) main() (in module pfd.entrypoint.main) main_parser() (in module pfd.entrypoint.main) make_link() (in module pfd.entrypoint.args) make_pfd_op() (in module pfd.entrypoint.submit) make_task() (pfd.exploration.task.stage.ExplorationStage method) (pfd.exploration.task.task_group.ExplorationTaskGroup method) mass_map (pfd.exploration.scheduler.sheduler.Scheduler property) matched_step_key() (in module pfd.utils.dflow_query) max_iteration (pfd.exploration.scheduler.sheduler.Scheduler property) model (pfd.exploration.inference.eval_model.EvalModel property) model_style (pfd.exploration.scheduler.sheduler.Scheduler property) ModelTestOP (class in pfd.op.model_test) module pfd pfd.constants pfd.entrypoint pfd.entrypoint.args pfd.entrypoint.common pfd.entrypoint.download pfd.entrypoint.main pfd.entrypoint.submit pfd.exploration pfd.exploration.converge pfd.exploration.converge.check_conv pfd.exploration.converge.conf_filter_conv pfd.exploration.converge.energy_conv pfd.exploration.converge.energy_conv_filter pfd.exploration.converge.force_conv pfd.exploration.inference pfd.exploration.inference.eval_model pfd.exploration.inference.util pfd.exploration.render pfd.exploration.render.traj_render pfd.exploration.render.traj_render_lammps pfd.exploration.scheduler pfd.exploration.scheduler.sheduler pfd.exploration.selector pfd.exploration.selector.conf_filter pfd.exploration.selector.conf_selector pfd.exploration.selector.conf_selector_frame pfd.exploration.selector.distance_conf_filter pfd.exploration.selector.energy_select pfd.exploration.task pfd.exploration.task.calypso pfd.exploration.task.conf_sampling_task_group pfd.exploration.task.stage pfd.exploration.task.task pfd.exploration.task.task_group pfd.flow pfd.flow.data_gen pfd.fp pfd.op pfd.op.collect pfd.op.model_test pfd.op.select_confs pfd.op.stage pfd.superop pfd.train pfd.utils pfd.utils.artifact_uri pfd.utils.binary_file_input pfd.utils.bohrium_config pfd.utils.chdir pfd.utils.dflow_config pfd.utils.dflow_query pfd.utils.download_pfd_artifacts pfd.utils.obj_artifact pfd.utils.run_command pfd.utils.step_config

N

name (pfd.exploration.inference.eval_model.TestReport attribute) (pfd.flow.data_gen.DataGen attribute) next_iter() (pfd.exploration.scheduler.sheduler.Scheduler method)

next_stage() (pfd.exploration.scheduler.sheduler.Scheduler method) normalize() (in module pfd.entrypoint.args) (in module pfd.utils.step_config) numb_frame (pfd.exploration.inference.eval_model.TestReport attribute)

O

output_artifacts (pfd.flow.data_gen.DataGen property)

output_parameters (pfd.flow.data_gen.DataGen property)

P

parse_args() (in module pfd.entrypoint.main) pert_gen_op (pfd.flow.data_gen.DataGen attribute) pert_gen_step_config (pfd.flow.data_gen.DataGen attribute) perturb_cli() (in module pfd.entrypoint.common) pfd module pfd.constants module pfd.entrypoint module pfd.entrypoint.args module pfd.entrypoint.common module pfd.entrypoint.download module pfd.entrypoint.main module pfd.entrypoint.submit module pfd.exploration module pfd.exploration.converge module pfd.exploration.converge.check_conv module pfd.exploration.converge.conf_filter_conv module pfd.exploration.converge.energy_conv module pfd.exploration.converge.energy_conv_filter module pfd.exploration.converge.force_conv module pfd.exploration.inference module pfd.exploration.inference.eval_model module pfd.exploration.inference.util module pfd.exploration.render module pfd.exploration.render.traj_render module pfd.exploration.render.traj_render_lammps module pfd.exploration.scheduler module pfd.exploration.scheduler.sheduler module pfd.exploration.selector module pfd.exploration.selector.conf_filter module pfd.exploration.selector.conf_selector module pfd.exploration.selector.conf_selector_frame module pfd.exploration.selector.distance_conf_filter module pfd.exploration.selector.energy_select module

pfd.exploration.task module pfd.exploration.task.calypso module pfd.exploration.task.conf_sampling_task_group module pfd.exploration.task.stage module pfd.exploration.task.task module pfd.exploration.task.task_group module pfd.flow module pfd.flow.data_gen module pfd.fp module pfd.op module pfd.op.collect module pfd.op.model_test module pfd.op.select_confs module pfd.op.stage module pfd.superop module pfd.train module pfd.utils module pfd.utils.artifact_uri module pfd.utils.binary_file_input module pfd.utils.bohrium_config module pfd.utils.chdir module pfd.utils.dflow_config module pfd.utils.dflow_query module pfd.utils.download_pfd_artifacts module pfd.utils.obj_artifact module pfd.utils.run_command module pfd.utils.step_config module pfd_step_config_args() (in module pfd.entrypoint.args) pred_e (pfd.exploration.inference.eval_model.TestReport attribute) pred_f (pfd.exploration.inference.eval_model.TestReport attribute) pred_v (pfd.exploration.inference.eval_model.TestReport attribute) prep_run_fp_op (pfd.flow.data_gen.DataGen attribute) print_keys_in_nice_format() (in module pfd.utils.dflow_query) print_op_download_setting() (in module pfd.utils.download_pfd_artifacts)

R

read_data() (pfd.exploration.inference.eval_model.EvalModel method) rec_ft (pfd.exploration.scheduler.sheduler.Scheduler property) register() (pfd.exploration.converge.check_conv.CheckConv static method) (pfd.exploration.converge.conf_filter_conv.ConfFilterConv static method) (pfd.exploration.inference.eval_model.EvalModel static method) (pfd.exploration.render.traj_render.TrajRender static method)

report() (pfd.exploration.inference.eval_model.TestReport method) resubmit_workflow() (in module pfd.entrypoint.submit) rmse_e (pfd.exploration.inference.eval_model.TestReport attribute) rmse_e_atom (pfd.exploration.inference.eval_model.TestReport attribute) rmse_f (pfd.exploration.inference.eval_model.TestReport attribute) rmse_v (pfd.exploration.inference.eval_model.TestReport attribute) run_command() (in module pfd.utils.run_command)

S

save_as_file() (pfd.utils.binary_file_input.BinaryFileInput method) schedule() (pfd.op.stage.StageScheduler method) (pfd.op.stage.StageSchedulerDist method) (pfd.op.stage.StageSchedulerFT method) Scheduler (class in pfd.exploration.scheduler.sheduler) select() (pfd.exploration.selector.conf_selector.ConfSelector method) (pfd.exploration.selector.conf_selector_frame.ConfSelectorFrames method) (pfd.exploration.selector.energy_select.EnergySelect method) select_confs_args() (in module pfd.entrypoint.args) SelectConfs (class in pfd.op.select_confs) selected_frame (pfd.exploration.converge.check_conv.ConvReport attribute) set_conf() (pfd.exploration.task.conf_sampling_task_group.ConfSamplingTaskGroup method) set_convergence() (pfd.exploration.scheduler.sheduler.Scheduler method)

set_directory() (in module pfd.utils.chdir) set_explore_tasks() (pfd.exploration.scheduler.sheduler.Scheduler method) sort_slice_ops() (in module pfd.utils.dflow_query) stage (pfd.exploration.converge.check_conv.ConvReport attribute) StageScheduler (class in pfd.op.stage) StageSchedulerDist (class in pfd.op.stage) StageSchedulerFT (class in pfd.op.stage) step_conf_args() (in module pfd.utils.step_config) sub_reports() (pfd.exploration.inference.eval_model.TestReports method) submit() (pfd.entrypoint.submit.FlowGen method) submit_args() (in module pfd.entrypoint.args) successful_step_keys() (in module pfd.entrypoint.submit) system (pfd.exploration.inference.eval_model.TestReport attribute)

T

task_args() (in module pfd.entrypoint.args) task_list (pfd.exploration.task.task_group.BaseExplorationTaskGroup property) (pfd.exploration.task.task_group.FooTaskGroup property) template_conf_args() (in module pfd.utils.step_config) template_slice_conf_args() (in module pfd.utils.step_config) TestReport (class in pfd.exploration.inference.eval_model) TestReports (class in pfd.exploration.inference.eval_model)

train_args() (in module pfd.entrypoint.args) train_config (pfd.exploration.scheduler.sheduler.Scheduler property) training_args() (in module pfd.entrypoint.args) TrajRender (class in pfd.exploration.render.traj_render) TrajRenderLammps (class in pfd.exploration.render.traj_render_lammps) type (pfd.exploration.converge.check_conv.ConvReport attribute) type_map (pfd.exploration.scheduler.sheduler.Scheduler property)

U

upload_artifact_and_print_uri() (in module pfd.utils.artifact_uri)

upload_python_packages (pfd.flow.data_gen.DataGen attribute)

V

variant_conv() (in module pfd.entrypoint.args) variant_executor() (in module pfd.utils.step_config) variant_explore() (in module pfd.entrypoint.args)

variant_fp() (in module pfd.entrypoint.args) variant_frame_selector() (in module pfd.entrypoint.args) variant_train() (in module pfd.entrypoint.args)

W

wf_args() (in module pfd.entrypoint.args)

wf_type (pfd.entrypoint.submit.FlowGen property) workflow_config_from_dict() (in module pfd.utils.dflow_config)