| Name | chemparseplot JSON |
| Version |
0.0.3
JSON |
| download |
| home_page | None |
| Summary | Parsers and plotting tools for computational chemistry |
| upload_time | 2025-09-13 16:03:06 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | MIT |
| keywords |
compchem
parser
plot
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# 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
[](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
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