ai2_kit package

Subpackages

• ai2_kit.algorithm package
  • Submodules
    • ai2_kit.algorithm.aos_analysis module
      • count_shared_polyhedra()
      • ecn_analysis()
    • ai2_kit.algorithm.proton_transfer module
      • AlgorithmParameter
      • AnalysisResult
      • System
      • SystemInfo
      • analysis_transfer_paths()
      • calculate_distances()
      • detect_type_change()
      • proton_transfer_detection()
      • show_distance_change()
      • visualize_transfer()
    • ai2_kit.algorithm.reweighting module
      • ReweightingTool
      • compute_fes()
      • compute_kde_weight()
      • load_dp_energy()
  • Module contents
• ai2_kit.core package
  • Submodules
    • ai2_kit.core.artifact module
      • Artifact
      • ArtifactDict
    • ai2_kit.core.checkpoint module
      • CheckpointService
      • FnInfo
      • apply_checkpoint()
      • set_checkpoint_dir()
    • ai2_kit.core.cmd module
      • CmdGroup
    • ai2_kit.core.connector module
      • BaseConnector
      • LocalConnector
      • SshConfig
      • SshConnector
      • get_ln_cmd()
      • safe_basename()
    • ai2_kit.core.executor module
      • BaseExecutorConfig
      • Executor
      • ExecutorManager
      • HpcExecutor
      • create_executor()
      • fn_to_script()
      • pickle_converts()
    • ai2_kit.core.future module
      • IFuture
    • ai2_kit.core.job module
      • JobFuture
      • JobState
      • TimeoutError
      • gather_jobs()
    • ai2_kit.core.log module
      • get_logger()
    • ai2_kit.core.pydantic module
      • BaseModel
    • ai2_kit.core.queue_system module
      • BaseQueueSystem
      • Lsf
      • PBS
      • QueueJobFuture
      • QueueSystemConfig
      • Slurm
      • inject_cmd_to_script()
    • ai2_kit.core.resource_manager module
      • ResourceManager
    • ai2_kit.core.script module
      • BashScript
      • BashStep
      • BashTemplate
      • eoe_step()
      • exit_on_error_statment()
      • make_gpu_parallel_steps()
    • ai2_kit.core.util module
      • JoinTag
      • LoadTextTag
      • LoadYamlTag
      • cmd_with_checkpoint()
      • create_fn()
      • dict_nested_get()
      • dict_nested_set()
      • dict_remove_dot_keys()
      • dump_json()
      • dump_text()
      • ensure_dir()
      • expand_globs()
      • flat_evenly()
      • flatten()
      • flush_stdio()
      • format_env_string()
      • get_yaml()
      • limit()
      • list_even_sample()
      • list_random_sample()
      • list_sample()
      • list_split()
      • load_json()
      • load_text()
      • load_yaml_file()
      • load_yaml_files()
      • merge_dict()
      • nested_set()
      • parse_path_list()
      • perf_log()
      • s_uuid()
      • short_hash()
      • slice_from_str()
      • sort_unique_str_list()
      • to_awaitable()
      • wait_for_change()
  • Module contents
• ai2_kit.dflow package
  • Module contents
• ai2_kit.domain package
  • Submodules
    • ai2_kit.domain.anyware module
      • AnywareConfig
      • AnywareContext
      • AnywareContextConfig
      • AnywareInput
      • AnywareOutput
      • anyware()
      • make_anyware_task_dirs()
      • run_post_process_fn()
    • ai2_kit.domain.asap module
    • ai2_kit.domain.constant module
    • ai2_kit.domain.cp2k module
      • CllCp2kContext
      • CllCp2kContextConfig
      • CllCp2kInput
      • CllCp2kInputConfig
      • Cp2kInputTemplate
      • GenericCp2kOutput
      • cll_cp2k()
      • dump_coord_n_cell()
      • lammps_efield_to_cp2k()
      • make_cp2k_task_dirs()
    • ai2_kit.domain.data module
      • DataFormat
      • artifacts_to_ase_atoms()
      • artifacts_to_ase_atoms_v2()
      • ase_atoms_to_cp2k_input_data()
      • convert_to_lammps_input_data()
      • get_data_format()
    • ai2_kit.domain.deepmd module
      • CllDeepmdContext
      • CllDeepmdContextConfig
      • CllDeepmdInput
      • CllDeepmdInputConfig
      • GenericDeepmdOutput
      • cll_deepmd()
      • make_deepmd_dataset()
      • make_deepmd_input()
      • make_deepmd_task_dirs()
    • ai2_kit.domain.dpff module
      • build_sel_type_assertion()
      • dump_dplr_lammps_data()
      • get_atomic_dipole()
      • get_cp2k_output_total_energy()
      • get_pbc_atomic_efield()
      • get_sel_ids()
      • get_sel_type()
      • get_unused_symbols()
      • set_dplr_ext_from_cp2k_output()
    • ai2_kit.domain.iface module
      • BaseCllContext
      • ICllExploreOutput
      • ICllLabelOutput
      • ICllSelectorOutput
      • ICllTrainOutput
      • init_artifacts()
    • ai2_kit.domain.lammps module
      • CllLammpsContext
      • CllLammpsContextConfig
      • CllLammpsInput
      • CllLammpsInputConfig
      • FepOptions
      • GenericLammpsOutput
      • LammpsInputTemplate
      • cll_lammps()
      • get_ensemble()
      • get_types_template_vars()
      • make_lammps_task_dirs()
    • ai2_kit.domain.lasp module
      • CllLaspContext
      • CllLaspContextConfig
      • CllLaspInput
      • CllLaspInputConfig
      • CllLaspOutput
      • LammpsInputTemplate
      • cll_lasp()
      • make_lasp_task_dirs()
      • process_lasp_output()
      • process_lasp_outputs()
    • ai2_kit.domain.selector module
      • CllModelDevSelectorContext
      • CllModelDeviSelectorInput
      • CllModelDeviSelectorInputConfig
      • CllModelDeviSelectorOutput
      • bulk_select_distinct_structures()
      • bulk_select_structures_by_model_devi()
      • cll_model_devi_selector()
      • select_distinct_structures()
      • select_structures_by_model_devi()
    • ai2_kit.domain.updater module
      • CllWalkthroughUpdaterInputConfig
    • ai2_kit.domain.util module
      • LammpsData
      • cp2k_dump_input()
      • cp2k_dumps_input()
      • cp2k_load_input()
      • cp2k_loads_input()
      • cp2k_parse_input()
      • cp2k_process_macro()
      • cp2p_substitute_vars()
    • ai2_kit.domain.vasp module
      • CllVaspContext
      • CllVaspContextConfig
      • CllVaspInput
      • CllVaspInputConfig
      • GenericVaspOutput
      • cll_vasp()
      • make_vasp_task_dirs()
  • Module contents
• ai2_kit.feat package
  • Subpackages
    • ai2_kit.feat.catalysis package
      • Submodules
      • Module contents
    • ai2_kit.feat.spectrum package
      • Submodules
      • Module contents
  • Module contents
• ai2_kit.lib package
  • Submodules
    • ai2_kit.lib.constant module
    • ai2_kit.lib.plumed module
      • get_cvs_bias_from_df()
      • load_colvar()
      • load_colvar_from_files()
  • Module contents
• ai2_kit.res package
  • Module contents
• ai2_kit.tool package
  • Submodules
    • ai2_kit.tool.ase module
      • AseTool
    • ai2_kit.tool.batch module
      • BatchTool
    • ai2_kit.tool.deepmd module
      • display_lcurve()
    • ai2_kit.tool.dpdata module
      • DpdataTool
      • read()
      • register_data_types()
      • set_fparam()
    • ai2_kit.tool.frame module
      • FrameTool
      • detect_frame_size()
      • load_frames()
      • parse_frames()
    • ai2_kit.tool.hpc module
      • Slurm
      • append_if_not_exist()
    • ai2_kit.tool.misc module
      • format_cp2k_inp()
    • ai2_kit.tool.yaml module
      • Yaml
  • Module contents
• ai2_kit.workflow package
  • Submodules
    • ai2_kit.workflow.cll_mlp module
      • CllWorkflowConfig
      • CllWorkflowExecutorConfig
      • SharedVars
      • WorkflowConfig
      • cll_mlp_training_workflow()
      • precondition()
      • run_workflow()
    • ai2_kit.workflow.fep_mlp module
      • FepExecutorConfig
      • FepWorkflowConfig
      • WorkflowConfig
      • cll_mlp_training_workflow()
      • run_workflow()
  • Module contents

Submodules

• ai2_kit.main module
  • AlgorithmGroup
    • AlgorithmGroup.aosa()
    • AlgorithmGroup.proton_transfer()
    • AlgorithmGroup.reweighting()
  • FeatureGroup
    • FeatureGroup.cat
    • FeatureGroup.catalysis
    • FeatureGroup.spectr
  • Group
  • ToolGroup
    • ToolGroup.ase
    • ToolGroup.batch
    • ToolGroup.dpdata
    • ToolGroup.frame
    • ToolGroup.hpc
    • ToolGroup.misc
    • ToolGroup.yaml
  • WorkflowGroup
    • WorkflowGroup.cll_mlp_training
    • WorkflowGroup.fep_mlp_training
  • main()

Module contents