crystal-torture 1.0.4

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
------------

`crystal_torture` requires python 3.5 and above. To install do:

::

pip install crystal_torture

or download directly from
`GitHub <http://github.com/connorourke/crystal_torture/releases>`__, 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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