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
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
crystal_torture is automatically tested on each commit
here, but the
tests can be manually run:
python -m unittest discover
Examples on how to use crystal_torture can be found in a Jupyter
notebook in the examples directory
crystal_torture_examples.ipynb
Documentation can be found here