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A Crystal Tortuosity Module

Project description

JOSS status PyPI version Build Status Coverage Status Documentation Status Python 3.5 Python 3.6 Python 3.7


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 3.5 and above. To install do:

pip install crystal_torture

or download directly from GitHub, or clone:

git clone

and install

cd crystal_torture
python 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

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