API Reference

This section documents the full API of Ensemble Analyzer, organized by functionality.

Modules

• Core & Execution
• Data Structures
• Workflow Managers
• Protocol Configuration
• Quantum Chemistry Drivers
  • Calculators
  • Parsers
• Algorithms & Physics
  • Clustering & PCA
  • Thermochemistry (qRRHO)
  • Spectroscopy & Plotting
• Input/Output & Utilities
  • SerialiseEncoder
  • mkdir()
  • move_files()
  • tail()
• Logging System
  • ColoredFormatter
• CLI Tools
  • check_gaussian()
  • check_ml_potentials()
  • check_models_dir()
  • check_orca()
  • check_python_dependencies()
  • log_fail()
  • log_pass()
  • log_warn()
  • main()
  • clean_protocol_dict()
  • get_constrains()
  • get_float_input()
  • get_int_input()
  • get_internal_coordinates()
  • load_basis_sets()
  • load_functionals()
  • load_grouped()
  • main()
  • parse_choice()
  • print_step_summary()
  • protocol_step()
  • Graph Editor