Metadata-Version: 2.1
Name: RDAnalyzer
Version: 0.0.9
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

# 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 with python 3.11

RDAnalyzer needs `scipy`, `numpy`, `matplotlib`, `ase` and `networkx`.

You can install these modules manually, and copy RDAnalyzer in the directory that same with trajectory files.

**Or**

**Install with pip**

```pip install RDAnalyzer```

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

## References
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