Metadata-Version: 2.1
Name: chemparseplot
Version: 0.0.2
Summary: Parsers and plotting tools for computational chemistry
Project-URL: Documentation, https://github.com/HaoZeke/chemparseplot#readme
Project-URL: Issues, https://github.com/HaoZeke/chemparseplot/issues
Project-URL: Source, https://github.com/HaoZeke/chemparseplot
Author-email: Rohit Goswami <rog32@hi.is>
License: MIT
License-File: LICENSE
Keywords: compchem,parser,plot
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: Implementation :: CPython
Requires-Python: >=3.9
Requires-Dist: numpy>=1.26.2
Requires-Dist: pint>=0.22
Provides-Extra: doc
Requires-Dist: mdit-py-plugins>=0.3.4; extra == 'doc'
Requires-Dist: myst-nb>=1.0.0; extra == 'doc'
Requires-Dist: myst-parser>=2.0.0; extra == 'doc'
Requires-Dist: sphinx-autodoc2>=0.5.0; extra == 'doc'
Requires-Dist: sphinx-copybutton>=0.5.2; extra == 'doc'
Requires-Dist: sphinx-library>=1.1.2; extra == 'doc'
Requires-Dist: sphinx-sitemap>=2.5.1; extra == 'doc'
Requires-Dist: sphinx-togglebutton>=0.3.2; extra == 'doc'
Requires-Dist: sphinx>=7.2.6; extra == 'doc'
Requires-Dist: sphinxcontrib-apidoc>=0.4.0; extra == 'doc'
Provides-Extra: plot
Requires-Dist: matplotlib>=3.8.2; extra == 'plot'
Description-Content-Type: text/markdown


# Table of Contents

1.  [About](#orgea43256)
    1.  [Features](#org6a31408)
        1.  [Supported Engines [WIP]](#orgbfa09d8)
    2.  [Rationale](#org4c00d67)
2.  [License](#orge2168a3)


<a id="orgea43256"></a>

# 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**<sup><a id="fnr.1" class="footref" href="#fn.1" role="doc-backlink">1</a></sup> 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.


<a id="org6a31408"></a>

## Features

-   [Scientific color maps](https://www.fabiocrameri.ch/colourmaps/) for the plots
    -   Camera ready
-   Unit preserving
    -   Via `pint`


<a id="orgbfa09d8"></a>

### 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)


<a id="org4c00d67"></a>

## 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.


<a id="orge2168a3"></a>

# 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

<sup><a id="fn.1" href="#fnr.1">1</a></sup> To distinguish it from my other thin-python wrapper projects
