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A Crystal Tortuosity Module

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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

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

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Filename, size & hash SHA256 hash help File type Python version Upload date
crystal_torture-1.0.0.tar.gz (6.8 MB) Copy SHA256 hash SHA256 Source None Aug 28, 2018

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