Internal API Reference

• Workflow steps
  • Base interface
  • Steps
• Workflows
  • MLIP based
  • VASP based
• Parsl Configuration
  • PerlmutterConfig
  • CGCNN_EXECUTOR_LABEL
  • EHULL_ML_PARALLEL_EXECUTOR_LABEL
  • GENERATE_EXECUTOR_LABEL
  • MLIP_RELAXATION_EXECUTOR_LABEL
  • POSTPROCESSING_LABEL
  • SELECT_EXECUTOR_LABEL
  • VASP_EXECUTOR_LABEL
  • auto_register_configs()
  • get_parsl_config()
  • register_parsl_config()
• Parsl Tasks
  • run_gen_structures()
  • cmd_cgcnn_prediction()
  • run_select_structures()
  • cmd_fused_vasp_calc()
  • cmd_vasp_hull()
  • cmd_calculate_ehul()
  • plot_convex_hull_ternary()
  • plot_convex_hull_quaternary()
• Utils
  • ConfigManager
  • ExaAmdLogger
  • get_vasp_hull()