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Parsers and plotting tools for computational chemistry

Project description

Table of Contents

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

About

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Hatch project

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

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

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