GoodVibes User Documentation

Getting Started:

• • Features
  • Installation
  • Quick Start
  • Supported Programs
  • Documentation
  • Examples
  • CLI Reference
  • Dependencies
  • Contributing
  • Citing GoodVibes
  • References
  • License

Programmatic API:

• Programmatic API
  • Quick start
  • Common options
  • Batch and parallel processing
  • Pandas DataFrame export
  • Skipping a re-parse
  • What’s new in v4.x at a glance

Cookbook:

• Cookbook
  • 1. One file → one structured result
  • 2. Batch a directory with parallel parsing → DataFrame
  • 3. N-way selectivity (replaces --ee)
  • 4. PES with the new YAML format
  • 5. PES + JSON for downstream analysis
  • 6. Parse once, re-analyze many times
  • See also

Migration:

• Migrating from v4.x to v5.0
  • TL;DR
  • The high-level path: compute_thermo
  • The medium path: from_options
  • ThermoOptions field reference
  • Frequency-scaling defaults
  • Level-of-theory metadata
  • CLI changes in v5.0
  • JSON output schema is now stable (v1.0)
  • Parquet export
  • What’s NOT changing in v5.0
  • When to actually migrate

Module reference:

• Module reference
  • Public API (v4.2)
  • CLI orchestrator
  • Thermochemistry engine
  • Native parsers and QCData
  • ASE (extended XYZ) bridge
  • Output rendering (Rich tables, JSON)
  • Selectivity (v4.1 redesign)
  • PES — data model (v4.2)
  • PES — loader and dispatcher (v4.2)
  • PES — legacy line-based parser (deprecated)
  • PES — true-YAML parser (v4.2)
  • PES — back-compat surface and reaction-profile plot
  • Sorting and duplicate detection
  • File validation
  • Solvent database
  • Frequency scaling factors (Truhlar v5)
  • Constants
  • Utilities
  • Top-level package

Indices and tables

• Index

• Module Index

• Search Page