Metadata-Version: 2.1
Name: RDAnalyzer
Version: 0.0.8
Summary: A small example package
Author-email: Lunliang Ma <malunliang@westlake.edu.cn>, Tao Wang <twang@westlake.edu.cn>
Project-URL: Homepage, https://github.com/WestlakeUniversity-WangLab/RDAnalyzer
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE

# RDAnalyzer
Reactive Diffusion Analyzer (RDAnalyzer)

RDAnalyzer is a Python module for analyzing ReaxFF MD trajectory, especially the hydroxide diffusion in AEM.

Features:
- Splitting trajectory according to user's setting
- Transforming text trajectory to Atoms, Molecules, and Reactions
- Analysis based on these Atoms, Molecules, and Reactions
- Calculation of drift length of hydroxide for obtaining conductivity


## Installation
RDAnalyzer is developed on Ubuntu OS with python 3.11

RDAnalyzer needs `scipy`, `numpy`, `matplotlib`, `ase` and `networkx`,
but you always do not need install them manually when using pip to install.

**Install with pip**

```pip install -i https://test.pypi.org/simple/ RDAnalyzer-test1==0.0.1```

## Getting started
See `tests/Tutorial.ipynb` for detailed usage about RDAnalyzer 

## References
- ref
