RDAnalyzer 0.0.9

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 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

• {}