Module reference

The GoodVibes Python package is organised into the modules listed below. Most users will only need goodvibes.api (the v4.2 façade); the lower-level modules are documented for advanced/embedded use.

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

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

Native parsers and `QCData`