chemparseplot: Chemical Parsers and Plotters

About

A pure-python [1] project to provide unit-aware uniform visualizations of common computational chemistry tasks. Essentially this means we provide:

• Parsers for various computational chemistry software outputs

• Plotting scripts for specific workflows

Computational tasks (surface fitting, interpolation, structure analysis) are delegated to rgpycrumbs, which is a required dependency. chemparseplot parses output files, calls rgpycrumbs for heavy computation, and produces publication-quality plots. For more information check the features page.

Documentation TOC

• API Reference
  • chemparseplot
• Tutorial Introduction
  • Geometry Scan
  • Analysis with chemparseplot
• Installation
  • Auxiliary Software
• Contributing to chemparseplot
  • Code of Conduct
  • Types of Contributions
  • Using Co-Authored-By in Git Commits
  • Development
• Features
  • Supported Engines [WIP]
• Used By
  • Libraries
  • Reproducibility Packages
  • Academic Work
• Overview
• One-shot multi-plot
• Interactive plots

Features

• Scientific color maps for the plots - Camera ready

• Unit preserving - Via pint

These are supported for:

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

Indices and tables

• Index

• Module Index

• Search Page

[1]

To distinguish it from my other thin-python wrapper projects