ai2_kit.workflow package

Submodules

• ai2_kit.workflow.cll_mlp module
  • CllWorkflowConfig
    • CllWorkflowConfig.artifacts
    • CllWorkflowConfig.executors
    • CllWorkflowConfig.workflow
  • CllWorkflowExecutorConfig
    • CllWorkflowExecutorConfig.context
    • CllWorkflowExecutorConfig.Context
      • CllWorkflowExecutorConfig.Context.explore
      • CllWorkflowExecutorConfig.Context.label
      • CllWorkflowExecutorConfig.Context.train
      • CllWorkflowExecutorConfig.Context.Explore
      • CllWorkflowExecutorConfig.Context.Label
      • CllWorkflowExecutorConfig.Context.Train
  • SharedVars
    • SharedVars.dp_modifier
    • SharedVars.dp_sel_type
  • WorkflowConfig
    • WorkflowConfig.explore
    • WorkflowConfig.general
    • WorkflowConfig.label
    • WorkflowConfig.select
    • WorkflowConfig.train
    • WorkflowConfig.update
    • WorkflowConfig.Explore
      • WorkflowConfig.Explore.anyware
      • WorkflowConfig.Explore.lammps
      • WorkflowConfig.Explore.lasp
    • WorkflowConfig.General
      • WorkflowConfig.General.mass_map
      • WorkflowConfig.General.max_iters
      • WorkflowConfig.General.mode
      • WorkflowConfig.General.sel_type
      • WorkflowConfig.General.type_map
      • WorkflowConfig.General.update_explore_systems
    • WorkflowConfig.Label
      • WorkflowConfig.Label.cp2k
      • WorkflowConfig.Label.vasp
    • WorkflowConfig.Select
      • WorkflowConfig.Select.model_devi
    • WorkflowConfig.Train
      • WorkflowConfig.Train.deepmd
    • WorkflowConfig.Update
      • WorkflowConfig.Update.walkthrough
  • cll_mlp_training_workflow()
  • precondition()
  • run_workflow()
• ai2_kit.workflow.fep_mlp module
  • FepExecutorConfig
    • FepExecutorConfig.context
    • FepExecutorConfig.Context
      • FepExecutorConfig.Context.cp2k
      • FepExecutorConfig.Context.deepmd
      • FepExecutorConfig.Context.lammps
  • FepWorkflowConfig
    • FepWorkflowConfig.artifacts
    • FepWorkflowConfig.executors
    • FepWorkflowConfig.workflow
  • WorkflowConfig
    • WorkflowConfig.general
    • WorkflowConfig.lammps
    • WorkflowConfig.neu
    • WorkflowConfig.red
    • WorkflowConfig.update
    • WorkflowConfig.Branch
      • WorkflowConfig.Branch.cp2k
      • WorkflowConfig.Branch.deepmd
      • WorkflowConfig.Branch.threshold
    • WorkflowConfig.General
      • WorkflowConfig.General.mass_map
      • WorkflowConfig.General.max_iters
      • WorkflowConfig.General.type_map
    • WorkflowConfig.Update
      • WorkflowConfig.Update.walkthrough
  • cll_mlp_training_workflow()
  • run_workflow()

Module contents