Metadata-Version: 2.4
Name: wetmetal
Version: 0.0.1
Summary: Trajectory analytics for adsorption at the metal-electrolyte interface.
Project-URL: Repository, https://github.com/turneradam/wetmetal
Author: A.H. Turner
License-Expression: MIT
License-File: LICENSE
Keywords: adsorption,corrosion,electrochemistry,interphase,mdanalysis,molecular-dynamics,reaxff
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.11
Requires-Dist: mdanalysis>=2.7
Requires-Dist: numpy>=1.24
Requires-Dist: scipy>=1.10
Provides-Extra: dev
Requires-Dist: pytest>=7.0; extra == 'dev'
Requires-Dist: ruff>=0.5; extra == 'dev'
Description-Content-Type: text/markdown

# wetmetal

Trajectory analytics for adsorption at metal-electrolyte interfaces. Built on
[MDAnalysis](https://www.mdanalysis.org/).

[![CI](https://github.com/turneradam/wetmetal/actions/workflows/ci.yml/badge.svg)](https://github.com/turneradam/wetmetal/actions/workflows/ci.yml)
[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)

The first release computes adsorption energies, element-resolved RDFs at the
metal surface, solvent and counter-ion displacement, Langmuir coverage
isotherms, and adsorption kinetics from reactive MD trajectories of organic
corrosion inhibitors on Fe(110). The same machinery extends to passivation,
electrocatalysis, and electrode-electrolyte interphases; later releases will
broaden scope as those projects come online.

Pre-alpha. Not on PyPI yet. Targeting JOSS submission Q4 2026.

## Install

```bash
git clone https://github.com/turneradam/wetmetal.git
cd wetmetal
pip install -e ".[dev]"
pytest
```

## License

MIT.
