active_learning_step

• active_learning_step package
  • Submodules
  • active_learning_step.active_learning module
    • ActiveLearning
      • ActiveLearning.parser
      • ActiveLearning.options
      • ActiveLearning.subflowchart
      • ActiveLearning.parameters
      • ActiveLearning.analyze()
      • ActiveLearning.description_text()
      • ActiveLearning.git_revision
      • ActiveLearning.run()
      • ActiveLearning.set_id()
      • ActiveLearning.version
  • active_learning_step.active_learning_step module
    • ActiveLearningStep
      • ActiveLearningStep.create_node()
      • ActiveLearningStep.create_tk_node()
      • ActiveLearningStep.description()
      • ActiveLearningStep.my_description
  • active_learning_step.check module
    • PAIRS
    • check_committee()
    • read_folds()
    • spearman()
  • active_learning_step.check_committee module
    • CheckCommittee
      • CheckCommittee.parser
      • CheckCommittee.options
      • CheckCommittee.subflowchart
      • CheckCommittee.parameters
      • CheckCommittee.analyze()
      • CheckCommittee.description_text()
      • CheckCommittee.git_revision
      • CheckCommittee.header
      • CheckCommittee.run()
      • CheckCommittee.training_data()
      • CheckCommittee.version
  • active_learning_step.check_committee_parameters module
    • CheckCommitteeParameters
      • CheckCommitteeParameters.parameters
  • active_learning_step.check_committee_step module
    • CheckCommitteeStep
      • CheckCommitteeStep.create_node()
      • CheckCommitteeStep.create_tk_node()
      • CheckCommitteeStep.description()
      • CheckCommitteeStep.my_description
  • active_learning_step.cli module
    • main()
    • parser()
  • active_learning_step.committee module
    • Origin and changes
    • xnn interface
    • ATM_PER_EV_A3
    • Committee
      • Committee.members
      • Committee.cutoff
      • Committee.subtracted_dispersion
      • Committee.disagreement()
      • Committee.forward()
      • Committee.from_checkpoints()
      • Committee.predict()
      • Committee.score()
      • Committee.size
    • calibrate_threshold()
    • disagreement()
    • kfold_indices()
    • masses()
    • molecular_pressure()
    • molecular_virial()
    • molecules()
    • pressure()
    • select()
    • split_statistics()
    • structure_from_atoms()
    • worst_error()
  • active_learning_step.covalent_radii module
    • COVALENT_RADII
  • active_learning_step.engine module
    • CommitteeEngine()
    • CommitteeMeanCore
      • CommitteeMeanCore.members
      • CommitteeMeanCore.cutoff
      • CommitteeMeanCore.node_feature_dim
      • CommitteeMeanCore.forward()
      • CommitteeMeanCore.size
    • build_committee()
    • committee_mean_potential()
    • main()
  • active_learning_step.lammps_data module
    • ATOMIC_SECTIONS
    • MOLECULAR_COUNTS
    • check_data()
    • sections()
    • strip_data()
  • active_learning_step.launch module
    • SPREADS_FILE
    • code_directory()
    • engine_command()
  • active_learning_step.metadata module
    • metadata
  • active_learning_step.molecules module
    • BOND_TOLERANCE
    • IONIC_ELEMENTS
    • MAX_BONDS
    • MIN_DISTANCE
    • as_atoms()
    • masses()
    • molecules()
    • molecules_of_configuration()
  • active_learning_step.pool module
    • configuration_name()
    • iter_frames()
    • iter_records()
    • pool_format()
    • record_to_atoms()
    • total_charge()
  • active_learning_step.samplers module
    • KindBatchSampler
      • KindBatchSampler.set_epoch()
    • ShareBatchSampler
    • kinds_of()
  • active_learning_step.score module
    • COLUMNS
    • score_pool()
  • active_learning_step.score_pool module
    • POOL_KEYS
    • SPREADS
    • ScorePool
      • ScorePool.parser
      • ScorePool.options
      • ScorePool.subflowchart
      • ScorePool.parameters
      • ScorePool.analyze()
      • ScorePool.description_text()
      • ScorePool.git_revision
      • ScorePool.header
      • ScorePool.run()
      • ScorePool.version
    • write_pool()
  • active_learning_step.score_pool_parameters module
    • ScorePoolParameters
      • ScorePoolParameters.parameters
  • active_learning_step.score_pool_step module
    • ScorePoolStep
      • ScorePoolStep.create_node()
      • ScorePoolStep.create_tk_node()
      • ScorePoolStep.description()
      • ScorePoolStep.my_description
  • active_learning_step.select_frames module
    • SelectFrames
      • SelectFrames.parser
      • SelectFrames.options
      • SelectFrames.subflowchart
      • SelectFrames.parameters
      • SelectFrames.analyze()
      • SelectFrames.database()
      • SelectFrames.description_text()
      • SelectFrames.git_revision
      • SelectFrames.header
      • SelectFrames.run()
      • SelectFrames.version
    • copy_to_new_system()
  • active_learning_step.select_frames_parameters module
    • SelectFramesParameters
      • SelectFramesParameters.parameters
  • active_learning_step.select_frames_step module
    • SelectFramesStep
      • SelectFramesStep.create_node()
      • SelectFramesStep.create_tk_node()
      • SelectFramesStep.description()
      • SelectFramesStep.my_description
  • active_learning_step.selection module
    • DEFAULT_RANK
    • choose()
    • parse_caps()
    • parse_costs()
    • parse_rank()
    • parse_thresholds()
    • read_names()
    • read_scores()
    • write_records()
  • active_learning_step.substep module
    • Substep
      • Substep.committee_directory()
      • Substep.device()
      • Substep.git_revision
      • Substep.global_options
      • Substep.header
      • Substep.input_only
      • Substep.is_runable
      • Substep.mlff_config()
      • Substep.options
      • Substep.resolve_files()
      • Substep.run_seamm_al()
      • Substep.state
      • Substep.version
  • active_learning_step.threads module
    • resolve_threads()
    • set_threads()
  • active_learning_step.thresholds module
    • calibrate_threshold()
    • kfold_indices()
    • select()
    • split_statistics()
  • active_learning_step.tk_active_learning module
    • TkActiveLearning
      • TkActiveLearning.tk_flowchart
      • TkActiveLearning.node
      • TkActiveLearning.canvas
      • TkActiveLearning.dialog
      • TkActiveLearning.x
      • TkActiveLearning.y
      • TkActiveLearning.w
      • TkActiveLearning.h
      • TkActiveLearning.self
      • TkActiveLearning.create_dialog()
      • TkActiveLearning.right_click()
  • active_learning_step.tk_check_committee module
    • TkCheckCommittee
      • TkCheckCommittee.dialog_title
      • TkCheckCommittee.triggers
      • TkCheckCommittee.visible()
  • active_learning_step.tk_score_pool module
    • TkScorePool
      • TkScorePool.MODEL_KEYS
      • TkScorePool.dialog_title
      • TkScorePool.triggers
      • TkScorePool.visible()
  • active_learning_step.tk_select_frames module
    • TkSelectFrames
      • TkSelectFrames.dialog_title
      • TkSelectFrames.triggers
      • TkSelectFrames.visible()
  • active_learning_step.tk_substep module
    • TkSubstep
      • TkSubstep.create_dialog()
      • TkSubstep.dialog_title
      • TkSubstep.reset_dialog()
      • TkSubstep.right_click()
      • TkSubstep.structure_selection
      • TkSubstep.triggers
      • TkSubstep.value()
      • TkSubstep.visible()
  • active_learning_step.tk_train_committee module
    • TkTrainCommittee
      • TkTrainCommittee.dialog_title
      • TkTrainCommittee.triggers
      • TkTrainCommittee.visible()
  • active_learning_step.train module
    • file_sha256()
    • fold_plan()
    • load_frames()
    • make_trainer()
    • require_training_xnn()
    • source_sha256()
    • stratified_fold_plan()
    • train_committee()
  • active_learning_step.train_committee module
    • TrainCommittee
      • TrainCommittee.parser
      • TrainCommittee.options
      • TrainCommittee.subflowchart
      • TrainCommittee.parameters
      • TrainCommittee.analyze()
      • TrainCommittee.description_text()
      • TrainCommittee.git_revision
      • TrainCommittee.header
      • TrainCommittee.run()
      • TrainCommittee.save_as_model()
      • TrainCommittee.version
  • active_learning_step.train_committee_parameters module
    • TrainCommitteeParameters
      • TrainCommitteeParameters.parameters
  • active_learning_step.train_committee_step module
    • TrainCommitteeStep
      • TrainCommitteeStep.create_node()
      • TrainCommitteeStep.create_tk_node()
      • TrainCommitteeStep.description()
      • TrainCommitteeStep.my_description
  • Module contents