RDAnalyzer 0.0.8

A small example package

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