Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | Y A acceptor_elements (ai2_kit.algorithm.proton_transfer.SystemInfo attribute) add_cp2k_input() (ai2_kit.feat.spectrum.viber.Cp2kLabelTaskBuilder method) add_system() (ai2_kit.feat.spectrum.viber.Cp2kLabelTaskBuilder method) ai2_kit module ai2_kit.algorithm module ai2_kit.algorithm.aos_analysis module ai2_kit.algorithm.proton_transfer module ai2_kit.algorithm.reweighting module ai2_kit.core module ai2_kit.core.artifact module ai2_kit.core.checkpoint module ai2_kit.core.cmd module ai2_kit.core.connector module ai2_kit.core.executor module ai2_kit.core.future module ai2_kit.core.job module ai2_kit.core.log module ai2_kit.core.pydantic module ai2_kit.core.queue_system module ai2_kit.core.resource_manager module ai2_kit.core.script module ai2_kit.core.util module ai2_kit.dflow module ai2_kit.domain module ai2_kit.domain.anyware module ai2_kit.domain.constant module ai2_kit.domain.cp2k module ai2_kit.domain.data module ai2_kit.domain.deepmd module ai2_kit.domain.dpff module ai2_kit.domain.iface module ai2_kit.domain.lammps module ai2_kit.domain.lasp module ai2_kit.domain.selector module ai2_kit.domain.updater module ai2_kit.domain.util module ai2_kit.domain.vasp module ai2_kit.feat module ai2_kit.feat.catalysis module ai2_kit.feat.catalysis.constant module ai2_kit.feat.spectrum module ai2_kit.feat.spectrum.viber module ai2_kit.lib module ai2_kit.lib.constant module ai2_kit.lib.plumed module ai2_kit.main module ai2_kit.res module ai2_kit.tool module ai2_kit.tool.ase module ai2_kit.tool.batch module ai2_kit.tool.deepmd module ai2_kit.tool.dpdata module ai2_kit.tool.frame module ai2_kit.tool.hpc module ai2_kit.tool.misc module ai2_kit.tool.yaml module ai2_kit.workflow module ai2_kit.workflow.cll_mlp module ai2_kit.workflow.fep_mlp module AlgorithmGroup (class in ai2_kit.main) AlgorithmParameter (class in ai2_kit.algorithm.proton_transfer) analysis() (ai2_kit.algorithm.proton_transfer.System method) analysis_transfer_paths() (in module ai2_kit.algorithm.proton_transfer) AnalysisResult (class in ai2_kit.algorithm.proton_transfer) anyware (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context.Explore attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.Explore attribute) anyware() (in module ai2_kit.domain.anyware) ANYWARE_OUTPUT_DIR (ai2_kit.domain.data.DataFormat attribute) AnywareContext (class in ai2_kit.domain.anyware) AnywareInput (class in ai2_kit.domain.anyware) AnywareOutput (class in ai2_kit.domain.anyware) aosa() (ai2_kit.main.AlgorithmGroup method) append_if_not_exist() (in module ai2_kit.tool.hpc) apply_checkpoint() (ai2_kit.core.checkpoint.CheckpointService method) (in module ai2_kit.core.checkpoint) args (ai2_kit.core.checkpoint.FnInfo attribute) ArtifactDict (class in ai2_kit.core.artifact) artifacts (ai2_kit.workflow.cll_mlp.CllWorkflowConfig attribute) (ai2_kit.workflow.fep_mlp.FepWorkflowConfig attribute) artifacts_to_ase_atoms() (in module ai2_kit.domain.data) artifacts_to_ase_atoms_v2() (in module ai2_kit.domain.data) asap_options (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) ase (ai2_kit.main.ToolGroup property) ase_atoms_to_cp2k_input_data() (in module ai2_kit.domain.data) AseTool (class in ai2_kit.tool.ase) assert_var() (ai2_kit.domain.lammps.CllLammpsInputConfig method) attrs (ai2_kit.core.artifact.Artifact attribute) (ai2_kit.core.artifact.ArtifactDict attribute) B BaseCllContext (class in ai2_kit.domain.iface) BaseConnector (class in ai2_kit.core.connector) BaseModel.Config (class in ai2_kit.core.pydantic) BaseQueueSystem (class in ai2_kit.core.queue_system) batch (ai2_kit.main.ToolGroup property) BatchTool (class in ai2_kit.tool.batch) bjobs_bin (ai2_kit.core.queue_system.QueueSystemConfig.LSF attribute) broadcast_vars (ai2_kit.domain.anyware.AnywareConfig attribute) (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) bsub_bin (ai2_kit.core.queue_system.QueueSystemConfig.LSF attribute) build_config() (ai2_kit.feat.catalysis.CmdEntries method) build_sel_type_assertion() (in module ai2_kit.domain.dpff) bulk_select_distinct_structures() (in module ai2_kit.domain.selector) bulk_select_structures_by_model_devi() (in module ai2_kit.domain.selector) C calculate_distances() (in module ai2_kit.algorithm.proton_transfer) calculate_g() (ai2_kit.algorithm.proton_transfer.System method) calculate_position() (ai2_kit.algorithm.proton_transfer.System method) call_site (ai2_kit.core.checkpoint.FnInfo attribute) cancel() (ai2_kit.core.job.JobFuture method) (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.PBS method) (ai2_kit.core.queue_system.QueueJobFuture method) (ai2_kit.core.queue_system.Slurm method) CANCELLED (ai2_kit.core.job.JobState attribute) candidates (ai2_kit.domain.selector.CllModelDeviSelectorOutput attribute) cat (ai2_kit.main.FeatureGroup property) catalysis (ai2_kit.main.FeatureGroup property) cell (ai2_kit.algorithm.proton_transfer.SystemInfo attribute) checkpoint (ai2_kit.core.script.BashStep attribute) CheckpointService (class in ai2_kit.core.checkpoint) cli_main() (in module ai2_kit.feat.catalysis) cll_cp2k() (in module ai2_kit.domain.cp2k) cll_deepmd() (in module ai2_kit.domain.deepmd) cll_lammps() (in module ai2_kit.domain.lammps) cll_lasp() (in module ai2_kit.domain.lasp) cll_mlp_training (ai2_kit.main.WorkflowGroup property) cll_mlp_training_workflow() (in module ai2_kit.workflow.cll_mlp) (in module ai2_kit.workflow.fep_mlp) cll_model_devi_selector() (in module ai2_kit.domain.selector) cll_vasp() (in module ai2_kit.domain.vasp) CllCp2kContext (class in ai2_kit.domain.cp2k) CllCp2kInput (class in ai2_kit.domain.cp2k) CllDeepmdContext (class in ai2_kit.domain.deepmd) CllDeepmdInput (class in ai2_kit.domain.deepmd) CllLammpsContext (class in ai2_kit.domain.lammps) CllLammpsInput (class in ai2_kit.domain.lammps) CllLaspContext (class in ai2_kit.domain.lasp) CllLaspInput (class in ai2_kit.domain.lasp) CllLaspOutput (class in ai2_kit.domain.lasp) CllModelDeviSelectorInput (class in ai2_kit.domain.selector) CllModelDeviSelectorOutput (class in ai2_kit.domain.selector) CllModelDevSelectorContext (class in ai2_kit.domain.selector) CllVaspContext (class in ai2_kit.domain.vasp) CllVaspInput (class in ai2_kit.domain.vasp) cluster (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig.AsapOptions attribute) cmd (ai2_kit.core.script.BashStep attribute) cmd_with_checkpoint() (in module ai2_kit.core.util) CmdEntries (class in ai2_kit.feat.catalysis) (class in ai2_kit.feat.spectrum) CmdGroup (class in ai2_kit.core.cmd) COMPLETED (ai2_kit.core.job.JobState attribute) compress_model (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) compute_fes() (in module ai2_kit.algorithm.reweighting) compute_kde_weight() (in module ai2_kit.algorithm.reweighting) concurrency (ai2_kit.domain.anyware.AnywareContextConfig attribute) (ai2_kit.domain.cp2k.CllCp2kContextConfig attribute) (ai2_kit.domain.deepmd.CllDeepmdContextConfig attribute) (ai2_kit.domain.lammps.CllLammpsContextConfig attribute) (ai2_kit.domain.lasp.CllLaspContextConfig attribute) (ai2_kit.domain.vasp.CllVaspContextConfig attribute) config (ai2_kit.core.queue_system.Lsf attribute) (ai2_kit.core.queue_system.PBS attribute) (ai2_kit.core.queue_system.Slurm attribute) (ai2_kit.domain.anyware.AnywareContext attribute) (ai2_kit.domain.anyware.AnywareInput attribute) (ai2_kit.domain.cp2k.CllCp2kContext attribute) (ai2_kit.domain.cp2k.CllCp2kInput attribute) (ai2_kit.domain.deepmd.CllDeepmdContext attribute) (ai2_kit.domain.deepmd.CllDeepmdInput attribute) (ai2_kit.domain.lammps.CllLammpsContext attribute) (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.domain.lasp.CllLaspContext attribute) (ai2_kit.domain.lasp.CllLaspInput attribute) (ai2_kit.domain.selector.CllModelDeviSelectorInput attribute) (ai2_kit.domain.vasp.CllVaspContext attribute) (ai2_kit.domain.vasp.CllVaspInput attribute) ConfigBuilder (class in ai2_kit.feat.catalysis) connector (ai2_kit.core.queue_system.BaseQueueSystem attribute) context (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig attribute) (ai2_kit.workflow.fep_mlp.FepExecutorConfig attribute) convert_to_lammps_input_data() (in module ai2_kit.domain.data) count_shared_polyhedra() (in module ai2_kit.algorithm.aos_analysis) cp2k (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context.Label attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.Label attribute) (ai2_kit.workflow.fep_mlp.FepExecutorConfig.Context attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig.Branch attribute) cp2k_cmd (ai2_kit.domain.cp2k.CllCp2kContextConfig attribute) cp2k_dump_input() (in module ai2_kit.domain.util) cp2k_dumps_input() (in module ai2_kit.domain.util) cp2k_load_input() (in module ai2_kit.domain.util) cp2k_loads_input() (in module ai2_kit.domain.util) CP2K_OUTPUT (ai2_kit.domain.data.DataFormat attribute) CP2K_OUTPUT_DIR (ai2_kit.domain.data.DataFormat attribute) cp2k_outputs (ai2_kit.domain.cp2k.GenericCp2kOutput attribute) cp2k_parse_input() (in module ai2_kit.domain.util) cp2k_process_macro() (in module ai2_kit.domain.util) Cp2kInputTemplate (class in ai2_kit.domain.cp2k) Cp2kLabelTaskBuilder (class in ai2_kit.feat.spectrum.viber) cp2p_substitute_vars() (in module ai2_kit.domain.util) create_executor() (in module ai2_kit.core.executor) create_fn() (in module ai2_kit.core.util) custom_ff (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) cwd (ai2_kit.core.script.BashStep attribute) D DataFormat (class in ai2_kit.domain.data) dataset (ai2_kit.domain.deepmd.GenericDeepmdOutput attribute) deepmd (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context.Train attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.Train attribute) (ai2_kit.workflow.fep_mlp.FepExecutorConfig.Context attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig.Branch attribute) DEEPMD_MODEL (ai2_kit.domain.data.DataFormat attribute) DEEPMD_NPY (ai2_kit.domain.data.DataFormat attribute) DEEPMD_OUTPUT_DIR (ai2_kit.domain.data.DataFormat attribute) default_executor (ai2_kit.core.resource_manager.ResourceManager property) delete_atoms() (ai2_kit.tool.ase.AseTool method) delimiter (ai2_kit.domain.anyware.AnywareConfig attribute) (ai2_kit.domain.cp2k.Cp2kInputTemplate attribute) (ai2_kit.domain.lammps.LammpsInputTemplate attribute) (ai2_kit.domain.lasp.LammpsInputTemplate attribute) descriptor (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig.AsapOptions attribute) detect_frame_size() (in module ai2_kit.tool.frame) detect_type_change() (in module ai2_kit.algorithm.proton_transfer) dict_nested_get() (in module ai2_kit.core.util) dict_nested_set() (in module ai2_kit.core.util) dict_remove_dot_keys() (in module ai2_kit.core.util) dim_reducer (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig.AsapOptions attribute) disable (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig.AsapOptions attribute) display_lcurve() (in module ai2_kit.tool.deepmd) done() (ai2_kit.core.future.IFuture method) (ai2_kit.core.queue_system.QueueJobFuture method) (ai2_kit.feat.spectrum.viber.Cp2kLabelTaskBuilder method) download() (ai2_kit.core.connector.BaseConnector method) (ai2_kit.core.connector.LocalConnector method) (ai2_kit.core.connector.SshConnector method) (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) dp_cmd (ai2_kit.domain.deepmd.CllDeepmdContextConfig attribute) dp_models (ai2_kit.domain.anyware.AnywareInput attribute) (ai2_kit.domain.lammps.CllLammpsInput attribute) dp_modifier (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.workflow.cll_mlp.SharedVars attribute) dp_sel_type (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.workflow.cll_mlp.SharedVars attribute) dp_train_opts (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) dpdata (ai2_kit.main.ToolGroup property) dpdata_read_cp2k_viber_data() (in module ai2_kit.feat.spectrum.viber) DpdataTool (class in ai2_kit.tool.dpdata) dump() (ai2_kit.tool.yaml.Yaml method) dump_artifacts() (in module ai2_kit.feat.catalysis) dump_coord_n_cell() (in module ai2_kit.domain.cp2k) dump_dplr_lammps_data() (in module ai2_kit.domain.dpff) dump_json() (in module ai2_kit.core.util) dump_text() (ai2_kit.core.connector.BaseConnector method) (ai2_kit.core.connector.LocalConnector method) (ai2_kit.core.connector.SshConnector method) (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) (in module ai2_kit.core.util) E ecn_analysis() (in module ai2_kit.algorithm.aos_analysis) ensemble (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) ensure_dir() (in module ai2_kit.core.util) eoe_step() (in module ai2_kit.core.script) eval() (ai2_kit.tool.dpdata.DpdataTool method) executor (ai2_kit.core.artifact.Artifact attribute) (ai2_kit.core.artifact.ArtifactDict attribute) Executor (class in ai2_kit.core.executor) ExecutorManager (class in ai2_kit.core.executor) executors (ai2_kit.workflow.cll_mlp.CllWorkflowConfig attribute) (ai2_kit.workflow.fep_mlp.FepWorkflowConfig attribute) exit_on_error (ai2_kit.core.script.BashStep attribute) exit_on_error_statment() (in module ai2_kit.core.script) expand_globs() (in module ai2_kit.core.util) explore (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig attribute) explore_vars (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) extra (ai2_kit.core.pydantic.BaseModel.Config attribute) EXTXYZ (ai2_kit.domain.data.DataFormat attribute) F f_trust_hi (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) f_trust_lo (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) FAILED (ai2_kit.core.job.JobState attribute) FeatureGroup (class in ai2_kit.main) fep_mlp_training (ai2_kit.main.WorkflowGroup property) fep_opts (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) filter() (ai2_kit.tool.dpdata.DpdataTool method) fin_ghost_types (ai2_kit.domain.lammps.FepOptions attribute) find_cp2k_data_file() (in module ai2_kit.feat.catalysis) fix_statement (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) fixture_models (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) flat_evenly() (in module ai2_kit.core.util) flatten() (in module ai2_kit.core.util) flush_stdio() (in module ai2_kit.core.util) fn_name (ai2_kit.core.checkpoint.FnInfo attribute) fn_to_script() (in module ai2_kit.core.executor) FnInfo (class in ai2_kit.core.checkpoint) format (ai2_kit.core.artifact.Artifact attribute) (ai2_kit.core.artifact.ArtifactDict attribute) format_cp2k_inp() (in module ai2_kit.tool.misc) format_env_string() (in module ai2_kit.core.util) frame (ai2_kit.main.ToolGroup property) frame_analysis() (ai2_kit.algorithm.proton_transfer.System method) FrameTool (class in ai2_kit.tool.frame) from_config() (ai2_kit.core.connector.SshConnector class method) (ai2_kit.core.executor.HpcExecutor class method) from_yaml() (ai2_kit.core.util.JoinTag class method) (ai2_kit.core.util.LoadTextTag class method) (ai2_kit.core.util.LoadYamlTag class method) G g_threshold (ai2_kit.algorithm.proton_transfer.AlgorithmParameter attribute) gateway (ai2_kit.core.connector.SshConfig attribute) gather_jobs() (in module ai2_kit.core.job) gen_batches() (ai2_kit.tool.batch.BatchTool method) gen_cp2k_input() (ai2_kit.feat.catalysis.ConfigBuilder method) gen_deepmd_input() (ai2_kit.feat.catalysis.ConfigBuilder method) gen_lammps_input() (ai2_kit.feat.catalysis.ConfigBuilder method) gen_mlp_training_input() (ai2_kit.feat.catalysis.ConfigBuilder method) gen_plumed_input() (ai2_kit.feat.catalysis.ConfigBuilder method) general (ai2_kit.workflow.cll_mlp.WorkflowConfig attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig attribute) GenericCp2kOutput (class in ai2_kit.domain.cp2k) GenericDeepmdOutput (class in ai2_kit.domain.deepmd) GenericLammpsOutput (class in ai2_kit.domain.lammps) GenericVaspOutput (class in ai2_kit.domain.vasp) get() (ai2_kit.core.connector.SshConnector method) get_artifact() (ai2_kit.core.resource_manager.ResourceManager method) get_artifacts() (ai2_kit.core.resource_manager.ResourceManager method) get_atomic_dipole() (in module ai2_kit.domain.dpff) get_basis_n_potential() (in module ai2_kit.feat.catalysis) get_cp2k_output_total_energy() (in module ai2_kit.domain.dpff) get_cvs_bias_from_df() (in module ai2_kit.lib.plumed) get_data_format() (in module ai2_kit.domain.data) get_dir() (ai2_kit.core.connector.SshConnector method) get_ensemble() (in module ai2_kit.domain.lammps) get_executor() (ai2_kit.core.executor.ExecutorManager method) (ai2_kit.core.resource_manager.ResourceManager method) get_job_id_envvar() (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.PBS method) (ai2_kit.core.queue_system.Slurm method) get_job_id_pattern() (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.PBS method) (ai2_kit.core.queue_system.Slurm method) get_job_state() (ai2_kit.core.job.JobFuture method) (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.PBS method) (ai2_kit.core.queue_system.QueueJobFuture method) (ai2_kit.core.queue_system.Slurm method) get_labeled_system_dataset() (ai2_kit.domain.cp2k.GenericCp2kOutput method) (ai2_kit.domain.iface.ICllLabelOutput method) (ai2_kit.domain.vasp.GenericVaspOutput method) get_ln_cmd() (in module ai2_kit.core.connector) get_logger() (in module ai2_kit.core.log) get_mlp_models() (ai2_kit.domain.deepmd.GenericDeepmdOutput method) (ai2_kit.domain.iface.ICllTrainOutput method) get_model_devi_dataset() (ai2_kit.domain.anyware.AnywareOutput method) (ai2_kit.domain.iface.ICllExploreOutput method) (ai2_kit.domain.iface.ICllSelectorOutput method) (ai2_kit.domain.lammps.GenericLammpsOutput method) (ai2_kit.domain.lasp.CllLaspOutput method) (ai2_kit.domain.selector.CllModelDeviSelectorOutput method) get_new_explore_systems() (ai2_kit.domain.iface.ICllSelectorOutput method) (ai2_kit.domain.selector.CllModelDeviSelectorOutput method) get_passing_rate() (ai2_kit.domain.iface.ICllSelectorOutput method) (ai2_kit.domain.selector.CllModelDeviSelectorOutput method) get_pbc_atomic_efield() (in module ai2_kit.domain.dpff) get_plumed_group() (ai2_kit.feat.catalysis.ConfigBuilder method) get_polling_interval() (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.Slurm method) get_script_suffix() (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.PBS method) (ai2_kit.core.queue_system.Slurm method) get_sel_ids() (in module ai2_kit.domain.dpff) get_sel_type() (in module ai2_kit.domain.dpff) get_setup_script() (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.PBS method) get_sftp() (ai2_kit.core.connector.SshConnector method) get_submit_cmd() (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.core.queue_system.Lsf method) (ai2_kit.core.queue_system.PBS method) (ai2_kit.core.queue_system.Slurm method) get_training_dataset() (ai2_kit.domain.deepmd.GenericDeepmdOutput method) (ai2_kit.domain.iface.ICllTrainOutput method) get_type_map() (in module ai2_kit.feat.catalysis) get_types_template_vars() (in module ai2_kit.domain.lammps) get_unused_symbols() (in module ai2_kit.domain.dpff) get_valence_electron() (in module ai2_kit.feat.catalysis) get_yaml() (in module ai2_kit.core.util) glob() (ai2_kit.core.connector.BaseConnector method) (ai2_kit.core.connector.LocalConnector method) (ai2_kit.core.connector.SshConnector method) (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) Group (class in ai2_kit.main) group_by_formula (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) H header (ai2_kit.core.script.BashTemplate attribute) HELD (ai2_kit.core.job.JobState attribute) host (ai2_kit.core.connector.SshConfig attribute) hpc (ai2_kit.main.ToolGroup property) HpcExecutor (class in ai2_kit.core.executor) I ICllExploreOutput (class in ai2_kit.domain.iface) ICllLabelOutput (class in ai2_kit.domain.iface) ICllSelectorOutput (class in ai2_kit.domain.iface) ICllTrainOutput (class in ai2_kit.domain.iface) IFuture (class in ai2_kit.core.future) ignore_error (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) (ai2_kit.domain.vasp.CllVaspInputConfig attribute) includes (ai2_kit.core.artifact.Artifact attribute) (ai2_kit.core.artifact.ArtifactDict attribute) indicator_position (ai2_kit.algorithm.proton_transfer.AnalysisResult attribute) ini_ghost_types (ai2_kit.domain.lammps.FepOptions attribute) init() (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) init_artifacts() (in module ai2_kit.domain.iface) init_dataset (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) init_from_previous (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) init_system_files (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) (ai2_kit.domain.vasp.CllVaspInputConfig attribute) initial_donor (ai2_kit.algorithm.proton_transfer.SystemInfo attribute) initiated (ai2_kit.domain.cp2k.CllCp2kInput attribute) (ai2_kit.domain.vasp.CllVaspInput attribute) inject_cmd_to_script() (in module ai2_kit.core.queue_system) input_modifier_fn (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) input_template (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) (ai2_kit.domain.deepmd.CllDeepmdInputConfig.DwTraningConfig attribute) (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) (ai2_kit.domain.lasp.CllLaspInputConfig attribute) (ai2_kit.domain.lasp.CllLaspInputConfig.Potential.LammpsPotential attribute) (ai2_kit.domain.vasp.CllVaspInputConfig attribute) inspect_lammps_output() (in module ai2_kit.feat.catalysis) is_local (ai2_kit.core.executor.HpcExecutor property) is_success() (ai2_kit.core.job.JobFuture method) (ai2_kit.core.queue_system.QueueJobFuture method) isolate_outliers (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) J JobFuture (class in ai2_kit.core.job) JobState (class in ai2_kit.core.job) join() (ai2_kit.core.artifact.Artifact method) JoinTag (class in ai2_kit.core.util) K key (ai2_kit.core.artifact.Artifact attribute) (ai2_kit.core.artifact.ArtifactDict attribute) kpoints_template (ai2_kit.domain.vasp.CllVaspInputConfig attribute) kwargs (ai2_kit.core.checkpoint.FnInfo attribute) L label (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig attribute) lammps (ai2_kit.domain.lasp.CllLaspInputConfig.Potential attribute) (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context.Explore attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.Explore attribute) (ai2_kit.workflow.fep_mlp.FepExecutorConfig.Context attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig attribute) lammps_cmd (ai2_kit.domain.lammps.CllLammpsContextConfig attribute) lammps_efield_to_cp2k() (in module ai2_kit.domain.cp2k) LAMMPS_OUTPUT_DIR (ai2_kit.domain.data.DataFormat attribute) LammpsData (class in ai2_kit.domain.util) LammpsInputTemplate (class in ai2_kit.domain.lammps) (class in ai2_kit.domain.lasp) lasp (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context.Explore attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.Explore attribute) lasp_cmd (ai2_kit.domain.lasp.CllLaspContextConfig attribute) LASP_LAMMPS_OUT_DIR (ai2_kit.domain.data.DataFormat attribute) limit (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) (ai2_kit.domain.vasp.CllVaspInputConfig attribute) limit() (in module ai2_kit.core.util) limit_method (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) (ai2_kit.domain.vasp.CllVaspInputConfig attribute) limit_per_cluster (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig.AsapOptions attribute) list_even_sample() (in module ai2_kit.core.util) list_random_sample() (in module ai2_kit.core.util) list_sample() (in module ai2_kit.core.util) list_split() (in module ai2_kit.core.util) load() (ai2_kit.tool.yaml.Yaml method) load_colvar() (ai2_kit.algorithm.reweighting.ReweightingTool method) (in module ai2_kit.lib.plumed) load_colvar_from_files() (in module ai2_kit.lib.plumed) load_dp_energy() (in module ai2_kit.algorithm.reweighting) load_energy() (ai2_kit.algorithm.reweighting.ReweightingTool method) load_frames() (in module ai2_kit.tool.frame) load_json() (in module ai2_kit.core.util) load_system() (ai2_kit.feat.catalysis.ConfigBuilder method) load_text() (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) (in module ai2_kit.core.util) load_yaml_file() (in module ai2_kit.core.util) load_yaml_files() (in module ai2_kit.core.util) LoadTextTag (class in ai2_kit.core.util) LoadYamlTag (class in ai2_kit.core.util) LocalConnector (class in ai2_kit.core.connector) lsf (ai2_kit.core.queue_system.QueueSystemConfig attribute) Lsf (class in ai2_kit.core.queue_system) M main() (in module ai2_kit.main) make_anyware_task_dirs() (in module ai2_kit.domain.anyware) make_cp2k_task_dirs() (in module ai2_kit.domain.cp2k) make_deepmd_dataset() (in module ai2_kit.domain.deepmd) make_deepmd_input() (in module ai2_kit.domain.deepmd) make_deepmd_task_dirs() (in module ai2_kit.domain.deepmd) make_gpu_parallel_steps() (in module ai2_kit.core.script) make_lammps_task_dirs() (in module ai2_kit.domain.lammps) make_lasp_task_dirs() (in module ai2_kit.domain.lasp) make_scripts() (ai2_kit.feat.spectrum.viber.Cp2kLabelTaskBuilder method) make_tasks() (ai2_kit.feat.spectrum.viber.Cp2kLabelTaskBuilder method) make_vasp_task_dirs() (in module ai2_kit.domain.vasp) map_path() (ai2_kit.tool.batch.BatchTool method) mass_map (ai2_kit.domain.anyware.AnywareInput attribute) (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.domain.lasp.CllLaspInput attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.General attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig.General attribute) max_decent_per_traj (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) max_depth (ai2_kit.algorithm.proton_transfer.AlgorithmParameter attribute) max_iters (ai2_kit.workflow.cll_mlp.WorkflowConfig.General attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig.General attribute) merge_dict() (in module ai2_kit.core.util) misc (ai2_kit.main.ToolGroup property) mkdir() (ai2_kit.core.connector.SshConnector method) (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) mode (ai2_kit.domain.cp2k.CllCp2kInput attribute) (ai2_kit.domain.deepmd.CllDeepmdInput attribute) (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.General attribute) model_devi (ai2_kit.workflow.cll_mlp.WorkflowConfig.Select attribute) model_devi_data (ai2_kit.domain.selector.CllModelDeviSelectorInput attribute) model_devi_file (ai2_kit.domain.selector.CllModelDeviSelectorInput attribute) model_devi_outputs (ai2_kit.domain.lammps.GenericLammpsOutput attribute) model_num (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) models (ai2_kit.domain.deepmd.GenericDeepmdOutput attribute) (ai2_kit.domain.lasp.CllLaspInput attribute) module ai2_kit ai2_kit.algorithm ai2_kit.algorithm.aos_analysis ai2_kit.algorithm.proton_transfer ai2_kit.algorithm.reweighting ai2_kit.core ai2_kit.core.artifact ai2_kit.core.checkpoint ai2_kit.core.cmd ai2_kit.core.connector ai2_kit.core.executor ai2_kit.core.future ai2_kit.core.job ai2_kit.core.log ai2_kit.core.pydantic ai2_kit.core.queue_system ai2_kit.core.resource_manager ai2_kit.core.script ai2_kit.core.util ai2_kit.dflow ai2_kit.domain ai2_kit.domain.anyware ai2_kit.domain.constant ai2_kit.domain.cp2k ai2_kit.domain.data ai2_kit.domain.deepmd ai2_kit.domain.dpff ai2_kit.domain.iface ai2_kit.domain.lammps ai2_kit.domain.lasp ai2_kit.domain.selector ai2_kit.domain.updater ai2_kit.domain.util ai2_kit.domain.vasp ai2_kit.feat ai2_kit.feat.catalysis ai2_kit.feat.catalysis.constant ai2_kit.feat.spectrum ai2_kit.feat.spectrum.viber ai2_kit.lib ai2_kit.lib.constant ai2_kit.lib.plumed ai2_kit.main ai2_kit.res ai2_kit.tool ai2_kit.tool.ase ai2_kit.tool.batch ai2_kit.tool.deepmd ai2_kit.tool.dpdata ai2_kit.tool.frame ai2_kit.tool.hpc ai2_kit.tool.misc ai2_kit.tool.yaml ai2_kit.workflow ai2_kit.workflow.cll_mlp ai2_kit.workflow.fep_mlp multi_gpus_per_job (ai2_kit.domain.deepmd.CllDeepmdContextConfig attribute) (ai2_kit.domain.lammps.CllLammpsContextConfig attribute) N n_wise (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) name (ai2_kit.core.executor.Executor attribute) nested_set() (in module ai2_kit.core.util) neu (ai2_kit.workflow.fep_mlp.WorkflowConfig attribute) new_dataset (ai2_kit.domain.deepmd.CllDeepmdInput attribute) new_explore_system_q (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) new_explore_systems (ai2_kit.domain.selector.CllModelDeviSelectorOutput attribute) new_system_files (ai2_kit.domain.anyware.AnywareInput attribute) (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.domain.lasp.CllLaspInput attribute) no_pbc (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) nsteps (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) O of() (ai2_kit.core.artifact.Artifact class method) old_dataset (ai2_kit.domain.deepmd.CllDeepmdInput attribute) outlier_f_cutoff (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) outlier_weight (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) output_dirs (ai2_kit.domain.anyware.AnywareOutput attribute) (ai2_kit.domain.lasp.CllLaspOutput attribute) P parse_cp2k_data_file() (in module ai2_kit.feat.catalysis) parse_frames() (in module ai2_kit.tool.frame) parse_path_list() (in module ai2_kit.core.util) passing_rate (ai2_kit.domain.selector.CllModelDeviSelectorOutput attribute) passing_rate_threshold (ai2_kit.domain.updater.CllWalkthroughUpdaterInputConfig attribute) path_prefix (ai2_kit.domain.iface.BaseCllContext attribute) pattern (ai2_kit.domain.cp2k.Cp2kInputTemplate attribute) (ai2_kit.domain.lammps.LammpsInputTemplate attribute) (ai2_kit.domain.lasp.LammpsInputTemplate attribute) pbs (ai2_kit.core.queue_system.QueueSystemConfig attribute) PBS (class in ai2_kit.core.queue_system) PENDING (ai2_kit.core.job.JobState attribute) perf_log() (in module ai2_kit.core.util) pickle_converts() (in module ai2_kit.core.executor) plumed_config (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) polling_interval (ai2_kit.core.queue_system.QueueSystemConfig.LSF attribute) (ai2_kit.core.queue_system.QueueSystemConfig.Slurm attribute) post_cp2k_cmd (ai2_kit.domain.cp2k.CllCp2kContextConfig attribute) post_process_fn (ai2_kit.domain.anyware.AnywareConfig attribute) post_vasp_cmd (ai2_kit.domain.vasp.CllVaspContextConfig attribute) potcar_source (ai2_kit.domain.vasp.CllVaspInputConfig attribute) potential (ai2_kit.domain.lasp.CllLaspInputConfig attribute) precondition() (in module ai2_kit.workflow.cll_mlp) preset_template (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) pretrained_model (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) previous (ai2_kit.domain.deepmd.CllDeepmdInput attribute) process_lasp_output() (in module ai2_kit.domain.lasp) process_lasp_outputs() (in module ai2_kit.domain.lasp) product_vars (ai2_kit.domain.anyware.AnywareConfig attribute) proton_transfer() (ai2_kit.main.AlgorithmGroup method) proton_transfer_detection() (in module ai2_kit.algorithm.proton_transfer) put() (ai2_kit.core.connector.SshConnector method) put_dir() (ai2_kit.core.connector.SshConnector method) python_cmd (ai2_kit.core.executor.BaseExecutorConfig attribute) (ai2_kit.core.executor.Executor attribute) Q qdel_bin (ai2_kit.core.queue_system.QueueSystemConfig.PBS attribute) qstat_bin (ai2_kit.core.queue_system.QueueSystemConfig.PBS attribute) qsub_bin (ai2_kit.core.queue_system.QueueSystemConfig.PBS attribute) queue_system (ai2_kit.core.executor.BaseExecutorConfig attribute) QueueJobFuture (class in ai2_kit.core.queue_system) R r_a (ai2_kit.algorithm.proton_transfer.AlgorithmParameter attribute) r_h (ai2_kit.algorithm.proton_transfer.AlgorithmParameter attribute) read() (ai2_kit.tool.ase.AseTool method) (ai2_kit.tool.dpdata.DpdataTool method) (ai2_kit.tool.frame.FrameTool method) (in module ai2_kit.tool.dpdata) red (ai2_kit.workflow.fep_mlp.WorkflowConfig attribute) register() (ai2_kit.core.util.JoinTag class method) (ai2_kit.core.util.LoadTextTag class method) (ai2_kit.core.util.LoadYamlTag class method) register_data_types() (in module ai2_kit.tool.dpdata) render() (ai2_kit.core.script.BashScript method) (ai2_kit.core.script.BashStep method) resolve_artifact() (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) (ai2_kit.core.resource_manager.ResourceManager method) resolve_artifacts() (ai2_kit.core.resource_manager.ResourceManager method) resource_manager (ai2_kit.domain.iface.BaseCllContext attribute) ResourceManager (class in ai2_kit.core.resource_manager) resubmit() (ai2_kit.core.job.JobFuture method) (ai2_kit.core.queue_system.QueueJobFuture method) result() (ai2_kit.core.future.IFuture method) (ai2_kit.core.queue_system.QueueJobFuture method) result_async() (ai2_kit.core.future.IFuture method) (ai2_kit.core.queue_system.QueueJobFuture method) reweighting() (ai2_kit.algorithm.reweighting.ReweightingTool method) (ai2_kit.main.AlgorithmGroup method) ReweightingTool (class in ai2_kit.algorithm.reweighting) rho_0 (ai2_kit.algorithm.proton_transfer.AlgorithmParameter attribute) rho_max (ai2_kit.algorithm.proton_transfer.AlgorithmParameter attribute) run() (ai2_kit.core.connector.BaseConnector method) (ai2_kit.core.connector.LocalConnector method) (ai2_kit.core.connector.SshConnector method) (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) run_cmd() (ai2_kit.tool.batch.BatchTool method) run_post_process_fn() (in module ai2_kit.domain.anyware) run_python_fn() (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) run_python_script() (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) run_workflow() (in module ai2_kit.workflow.cll_mlp) (in module ai2_kit.workflow.fep_mlp) RUNNING (ai2_kit.core.job.JobState attribute) S s_uuid() (in module ai2_kit.core.util) safe_basename() (in module ai2_kit.core.connector) sample() (ai2_kit.tool.ase.AseTool method) (ai2_kit.tool.dpdata.DpdataTool method) (ai2_kit.tool.frame.FrameTool method) sample_freq (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) sbatch_bin (ai2_kit.core.queue_system.QueueSystemConfig.Slurm attribute) scancel_bin (ai2_kit.core.queue_system.QueueSystemConfig.Slurm attribute) screening_fn (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) script_template (ai2_kit.domain.anyware.AnywareContextConfig attribute) (ai2_kit.domain.cp2k.CllCp2kContextConfig attribute) (ai2_kit.domain.deepmd.CllDeepmdContextConfig attribute) (ai2_kit.domain.lammps.CllLammpsContextConfig attribute) (ai2_kit.domain.lasp.CllLaspContextConfig attribute) (ai2_kit.domain.vasp.CllVaspContextConfig attribute) sel_type (ai2_kit.domain.deepmd.CllDeepmdInput attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.General attribute) select (ai2_kit.workflow.cll_mlp.WorkflowConfig attribute) select_basis_set() (in module ai2_kit.feat.catalysis) select_distinct_structures() (in module ai2_kit.domain.selector) select_potential() (in module ai2_kit.feat.catalysis) select_structures_by_model_devi() (in module ai2_kit.domain.selector) set_angles() (ai2_kit.domain.util.LammpsData method) set_atype() (ai2_kit.domain.util.LammpsData method) set_atype_from_specorder() (ai2_kit.domain.util.LammpsData method) set_bonds() (ai2_kit.domain.util.LammpsData method) set_by_ref() (ai2_kit.tool.ase.AseTool method) set_cell() (ai2_kit.tool.ase.AseTool method) set_checkpoint_dir() (ai2_kit.core.checkpoint.CheckpointService method) (in module ai2_kit.core.checkpoint) set_dihedral() (ai2_kit.domain.util.LammpsData method) set_dplr_ext_from_cp2k_output() (in module ai2_kit.domain.dpff) set_fparam() (ai2_kit.tool.dpdata.DpdataTool method) (in module ai2_kit.tool.dpdata) set_model_devi_dataset() (ai2_kit.domain.selector.CllModelDeviSelectorInput method) set_pbc() (ai2_kit.tool.ase.AseTool method) set_res_id() (ai2_kit.domain.util.LammpsData method) set_value() (ai2_kit.tool.yaml.Yaml method) set_velocities() (ai2_kit.domain.util.LammpsData method) setup (ai2_kit.core.script.BashTemplate attribute) setup_workspace() (ai2_kit.core.executor.Executor method) SharedVars (class in ai2_kit.workflow.cll_mlp) shebang (ai2_kit.core.script.BashTemplate attribute) short_hash() (in module ai2_kit.core.util) show_distance_change() (in module ai2_kit.algorithm.proton_transfer) shuffle (ai2_kit.domain.anyware.AnywareConfig attribute) size() (ai2_kit.tool.ase.AseTool method) (ai2_kit.tool.dpdata.DpdataTool method) (ai2_kit.tool.frame.FrameTool method) slice() (ai2_kit.tool.ase.AseTool method) (ai2_kit.tool.dpdata.DpdataTool method) (ai2_kit.tool.frame.FrameTool method) slice_from_str() (in module ai2_kit.core.util) slurm (ai2_kit.core.queue_system.QueueSystemConfig attribute) Slurm (class in ai2_kit.core.queue_system) (class in ai2_kit.tool.hpc) sort_by_ssw_energy (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig.AsapOptions attribute) sort_unique_str_list() (in module ai2_kit.core.util) spectr (ai2_kit.main.FeatureGroup property) squeue_bin (ai2_kit.core.queue_system.QueueSystemConfig.Slurm attribute) ssh (ai2_kit.core.executor.BaseExecutorConfig attribute) SshConnector (class in ai2_kit.core.connector) status_name (ai2_kit.core.job.JobState attribute) steps (ai2_kit.core.script.BashScript attribute) submit() (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) (ai2_kit.core.queue_system.BaseQueueSystem method) (ai2_kit.tool.hpc.Slurm method) submit_script (ai2_kit.domain.anyware.AnywareConfig attribute) success_indicator_path (ai2_kit.core.queue_system.QueueJobFuture property) sym_link() (ai2_kit.core.connector.BaseConnector method) (ai2_kit.core.connector.LocalConnector method) (ai2_kit.core.connector.SshConnector method) System (class in ai2_kit.algorithm.proton_transfer) system_file_format (ai2_kit.domain.anyware.AnywareConfig attribute) system_file_name (ai2_kit.domain.anyware.AnywareConfig attribute) system_files (ai2_kit.domain.anyware.AnywareConfig attribute) (ai2_kit.domain.cp2k.CllCp2kInput attribute) (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) (ai2_kit.domain.lasp.CllLaspInputConfig attribute) (ai2_kit.domain.vasp.CllVaspInput attribute) SystemInfo (class in ai2_kit.algorithm.proton_transfer) T table (ai2_kit.domain.updater.CllWalkthroughUpdaterInputConfig attribute) teardown (ai2_kit.core.script.BashTemplate attribute) template (ai2_kit.core.script.BashScript attribute) template_files (ai2_kit.domain.anyware.AnywareConfig attribute) template_vars (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) terminal (ai2_kit.core.job.JobState attribute) threshold (ai2_kit.workflow.fep_mlp.WorkflowConfig.Branch attribute) TIMEOUT (ai2_kit.core.job.JobState attribute) TimeoutError timestep (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) tmp_dir (ai2_kit.core.executor.Executor attribute) to_ase() (ai2_kit.tool.dpdata.DpdataTool method) to_awaitable() (in module ai2_kit.core.util) to_dict() (ai2_kit.core.artifact.Artifact method) to_dpdata() (ai2_kit.tool.ase.AseTool method) to_yaml() (ai2_kit.core.util.JoinTag class method) (ai2_kit.core.util.LoadTextTag class method) (ai2_kit.core.util.LoadYamlTag class method) ToolGroup (class in ai2_kit.main) train (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig attribute) train_dw (ai2_kit.domain.deepmd.CllDeepmdInputConfig attribute) transfers (ai2_kit.algorithm.proton_transfer.AnalysisResult attribute) translate_table (ai2_kit.core.queue_system.PBS attribute) (ai2_kit.core.queue_system.Slurm attribute) type_alias (ai2_kit.domain.lammps.CllLammpsInputConfig attribute) type_map (ai2_kit.domain.anyware.AnywareInput attribute) (ai2_kit.domain.cp2k.CllCp2kInput attribute) (ai2_kit.domain.deepmd.CllDeepmdInput attribute) (ai2_kit.domain.lammps.CllLammpsInput attribute) (ai2_kit.domain.lasp.CllLaspInput attribute) (ai2_kit.domain.selector.CllModelDeviSelectorInput attribute) (ai2_kit.domain.vasp.CllVaspInput attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.General attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig.General attribute) U u (ai2_kit.algorithm.proton_transfer.SystemInfo attribute) UNKNOWN (ai2_kit.core.job.JobState attribute) update (ai2_kit.workflow.cll_mlp.WorkflowConfig attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig attribute) update_explore_systems (ai2_kit.workflow.cll_mlp.WorkflowConfig.General attribute) upload() (ai2_kit.core.connector.BaseConnector method) (ai2_kit.core.connector.LocalConnector method) (ai2_kit.core.connector.SshConnector method) (ai2_kit.core.executor.Executor method) (ai2_kit.core.executor.HpcExecutor method) upload_python_pkg() (ai2_kit.core.executor.HpcExecutor method) url (ai2_kit.core.artifact.Artifact attribute) (ai2_kit.core.artifact.ArtifactDict attribute) V validate_domain() (ai2_kit.domain.lammps.CllLammpsInputConfig class method) validate_explore_variants() (ai2_kit.domain.lammps.CllLammpsInputConfig class method) value (ai2_kit.core.job.JobState attribute) vasp (ai2_kit.workflow.cll_mlp.CllWorkflowExecutorConfig.Context.Label attribute) (ai2_kit.workflow.cll_mlp.WorkflowConfig.Label attribute) vasp_cmd (ai2_kit.domain.vasp.CllVaspContextConfig attribute) VASP_OUTPUT_DIR (ai2_kit.domain.data.DataFormat attribute) vasp_outputs (ai2_kit.domain.vasp.GenericVaspOutput attribute) VASP_POSCAR (ai2_kit.domain.data.DataFormat attribute) VASP_XML (ai2_kit.domain.data.DataFormat attribute) viber (ai2_kit.feat.spectrum.CmdEntries property) visualize_transfer() (in module ai2_kit.algorithm.proton_transfer) W wait() (ai2_kit.tool.hpc.Slurm method) wait_for_change() (in module ai2_kit.core.util) walkthrough (ai2_kit.workflow.cll_mlp.WorkflowConfig.Update attribute) (ai2_kit.workflow.fep_mlp.WorkflowConfig.Update attribute) wfn_warmup_template (ai2_kit.domain.cp2k.CllCp2kInputConfig attribute) work_dir (ai2_kit.core.executor.BaseExecutorConfig attribute) (ai2_kit.core.executor.Executor attribute) workers (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig attribute) workflow (ai2_kit.workflow.cll_mlp.CllWorkflowConfig attribute) (ai2_kit.workflow.fep_mlp.FepWorkflowConfig attribute) WorkflowGroup (class in ai2_kit.main) write() (ai2_kit.domain.util.LammpsData method) (ai2_kit.tool.ase.AseTool method) (ai2_kit.tool.dpdata.DpdataTool method) (ai2_kit.tool.frame.FrameTool method) write_dplr_lammps_data() (ai2_kit.tool.ase.AseTool method) write_each_frame (ai2_kit.tool.ase.AseTool property) write_frames() (ai2_kit.tool.ase.AseTool method) Y yaml (ai2_kit.main.ToolGroup property) Yaml (class in ai2_kit.tool.yaml) yaml_tag (ai2_kit.core.util.JoinTag attribute) (ai2_kit.core.util.LoadTextTag attribute) (ai2_kit.core.util.LoadYamlTag attribute)