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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](https://github.com/connorourke/crystal_torture/archive/v1.0.0.tar.gz), 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](http://travis-ci.org/connorourke/crystal_torture), 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](http://nbviewer.jupyter.org/github/connorourke/crystal_torture/blob/master/examples/crystal_torture_examples.ipynb)


## Documentation
Documentation can be found [here](https://crystal-torture.readthedocs.io/en/latest/)

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