crystal_torture: a crystal tortuosity module ============================================= |Build Status| |Test Coverage| `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 Documentation is `here `__. Examples are provided in a Jupyter notebook `here `__ Source code is available as a git repository at https://github.com/connorourke/crystal_torture. Tests ----- Automated testing of the latest commit happens `here `__. Manual tests can be run using :: python -m unittest discover The code has been tested with Python versions 3.5 and above. .. toctree:: :maxdepth: 4 :caption: Documentation: modules Index ===== * :ref:`genindex` * :ref:`modindex` * :ref:`search` .. |Build Status| image:: https://travis-ci.com/connorourke/crystal_torture.svg?token=nTMqYYEUasQRTBsU6oCc&branch=master :target: https://travis-ci.com/connorourke/crystal_torture .. |Test Coverage| image:: https://coveralls.io/repos/github/connorourke/crystal_torture/badge.svg?branch=master :target: https://coveralls.io/github/connorourke/crystal_torture?branch=master