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
`crystal_torture` requires python 3.5 and above. To install do:
```
pip install crystal_torture
```
or download directly from [GitHub](https://github.com/connorourke/crystal_torture/releases/latest), 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/)
[![PyPI version](https://badge.fury.io/py/crystal-torture.svg)](https://badge.fury.io/py/crystal-torture)
[![Build Status](https://travis-ci.com/connorourke/crystal_torture.svg?token=nTMqYYEUasQRTBsU6oCc&branch=master)](https://travis-ci.com/connorourke/crystal_torture)
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[![Documentation Status](https://readthedocs.org/projects/crystal-torture/badge/?version=latest)](https://crystal-torture.readthedocs.io/en/latest/?badge=latest)
[![Python 3.5](https://img.shields.io/badge/python-3.5-blue.svg)](https://www.python.org/downloads/release/python-360/)
[![Python 3.6](https://img.shields.io/badge/python-3.6-blue.svg)](https://www.python.org/downloads/release/python-360/)
[![Python 3.7](https://img.shields.io/badge/python-3.7-blue.svg)](https://www.python.org/downloads/release/python-360/)
### **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
`crystal_torture` requires python 3.5 and above. To install do:
```
pip install crystal_torture
```
or download directly from [GitHub](https://github.com/connorourke/crystal_torture/releases/latest), 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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