crystal_torture: a crystal tortuosity module

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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


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.