Internal API Reference

• VASP-based workflow
  • run_workflow()
  • generate_structures()
  • run_cgcnn()
  • select_structures()
  • vasp_calculations()
  • post_processing()
• Parsl Configuration
  • PerlmutterConfig
  • CGCNN_EXECUTOR_LABEL
  • GENERATE_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()