About¶

A pure-python parsing and plotting library for computational chemistry outputs. chemparseplot extracts structured data from quantum chemistry codes (ORCA, eOn, Sella, ChemGP) and produces publication-quality, unit-aware visualizations with scientific color maps.

Computational tasks (surface fitting, interpolation, structure analysis) are delegated to rgpycrumbs, which is a required dependency. For more information check the Features page.

License¶

MIT. However, this is an academic resource, so please cite as much as possible via:

• The Zenodo DOI for general use.

• The wailord paper for ORCA usage.