API Reference

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

Modules

• Core & Execution
  • main()
• 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()
  • write_json()
  • boltzmann_distribution()
  • compute_boltzmann_populations()
  • eV_to_nm()
  • get_models_dir()
  • ordinal()
• Logging System
  • ColoredFormatter
• CLI Tools
  • check_gaussian()
  • check_mlip()
  • check_models_dir()
  • check_nwchem()
  • check_orca()
  • check_python_dependencies()
  • check_tblite()
  • log_fail()
  • log_pass()
  • log_warn()
  • main()
  • calculate_population_vector()
  • calculate_weighted_average()
  • get_thermo_data()
  • main()
  • main()
  • parse_argument()
  • Graph Editor