https://github.com/haozeke/chemparseplot

Chemical plotters and parsers
https://github.com/haozeke/chemparseplot

Last synced: 22 days ago
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Chemical plotters and parsers

• Host: GitHub
• URL: https://github.com/haozeke/chemparseplot
• Owner: HaoZeke
• License: mit
• Created: 2023-11-30T18:52:35.000Z (11 months ago)
• Default Branch: main
• Last Pushed: 2024-01-30T17:28:40.000Z (9 months ago)
• Last Synced: 2024-10-05T19:35:37.701Z (about 1 month ago)
• Language: Python
• Homepage: https://haozeke.github.io/chemparseplot/
• Size: 2.65 MB
• Stars: 1
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: readme.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md
  • Codeowners: CODEOWNERS

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README

        

# Table of Contents

1.  [About](#orgea43256)

    1.  [Features](#org6a31408)

        1.  [Supported Engines [WIP]](#orgbfa09d8)

    2.  [Rationale](#org4c00d67)

2.  [License](#orge2168a3)



# About

![img](branding/logo/chemparseplot_logo.png)

[![Hatch project](https://img.shields.io/badge/%F0%9F%A5%9A-Hatch-4051b5.svg)](https://github.com/pypa/hatch)

A **pure-python**1 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](https://wailord.xyz)) 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](https://www.fabiocrameri.ch/colourmaps/) 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