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A Crystal Tortuosity Module

Project description

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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

and install

cd crystal_torture
python 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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