crystal-torture 1.0.09

A Crystal Tortuosity Module

crystal_torture:

crystal_torture is a Python, Fortran and OpenMP crystal structure analysis module. The module contains a set of classes that enable:

• a crystal structure to be converted into a graph for network analysis

• connected clusters of crystal sites (nodes) to be retrieved and output

• periodicity of connected clusters of crystal sites to be determined

• relative path tortuosity to traverse a crystal within a connected cluster to be calculated for each site

Installation

crystal_torture requires python 3.6 and above. To install do:

pip install crystal_torture

or download directly from GitHub, or clone:

git clone https://github.com/connorourke/crystal_torture

and install

cd crystal_torture
python setup.py install

Tests

crystal_torture is automatically tested on each commit here, but the tests can be manually run:

python -m unittest discover

Examples

Examples on how to use crystal_torture can be found in a Jupyter notebook in the examples directory crystal_torture_examples.ipynb

Documentation

Documentation can be found here