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A tool to characterize the local structure of liquid water by geometric order parameters.
Installation:
.. code-block:: console
$ pip install iorder
or
.. code-block:: console
$ git clone https://github.com/ipudu/order
$ cd order
$ python setup.py install
Running:
.. code-block:: console
# calculate bar parmeter for center atom of O
$ order foo.xyz -t bar -c 'O' -f 100 -b 100
Order is ready to calculate several geometric order parameters:
The documentation of Order is available at http://order.readthedocs.io/.
Contributions to this library are always welcome and highly appreciated.
MIT - See the LICENSE_ for more information.
.. _LICENSE: https://github.com/ipudu/order/blob/master/LICENSE