Table of Contents

1. About
   1. Features
      1. Supported Engines [WIP]
   2. Rationale
2. License

About

A pure-python¹ project to provide unit-aware uniform visualizations of common computational chemistry tasks. Essentially this means we provide:

• Plotting scripts for specific workflows
• Parsers for various software outputs

This is a spin-off from wailord (here) which is meant to handle aggregated runs in a specific workflow, while here the goal is to do no input handling and very pragmatic output parsing, with the goal of generating uniform plots.

Features

• Scientific color maps for the plots
  • Camera ready
• Unit preserving
  • Via pint

Supported Engines [WIP]

• ORCA (5.x)
  • Scanning energies over a degree of freedom (OPT scans)
  • Nudged elastic band (NEB) visualizations (over the "linearized" reaction coordinate)

Rationale

wailord is for production runs, however often there is a need to collect "spot" calculation visualizations, which should nevertheless be uniform, i.e. either Bohr/Hartree or Angstron/eV or whatever.

Also I couldn't find (m)any scripts using the scientific colorschemes.

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

Footnotes

¹ To distinguish it from my other thin-python wrapper projects