https://github.com/ipudu/order
:potable_water: A tool to characterize the local structure of liquid water by geometric order parameters.
https://github.com/ipudu/order
ionic-conductivity molecular-dynamics order-parameters water-structure
Last synced: 5 months ago
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:potable_water: A tool to characterize the local structure of liquid water by geometric order parameters.
- Host: GitHub
- URL: https://github.com/ipudu/order
- Owner: ipudu
- License: mit
- Created: 2017-07-03T18:17:25.000Z (almost 9 years ago)
- Default Branch: master
- Last Pushed: 2024-07-31T07:19:15.000Z (almost 2 years ago)
- Last Synced: 2025-10-26T20:56:08.562Z (8 months ago)
- Topics: ionic-conductivity, molecular-dynamics, order-parameters, water-structure
- Language: Python
- Homepage: http://order.readthedocs.io
- Size: 19.2 MB
- Stars: 14
- Watchers: 3
- Forks: 9
- Open Issues: 3
-
Metadata Files:
- Readme: README.rst
- License: LICENSE
Awesome Lists containing this project
README
.. image:: https://raw.githubusercontent.com/ipudu/order/master/docs/_static/images/order_small.png
:target: http://order.readthedocs.io/
:align: center
========================
.. image:: https://img.shields.io/pypi/v/iorder.svg
:target: https://pypi.python.org/pypi/iorder
.. image:: https://img.shields.io/pypi/l/iorder.svg
:target: https://pypi.python.org/pypi/iorder
.. image:: https://img.shields.io/pypi/pyversions/iorder.svg
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.. image:: https://readthedocs.org/projects/order/badge/?version=latest
:target: http://order.readthedocs.io/en/latest/?badge=latest
:alt: Documentation Status
.. image:: https://zenodo.org/badge/96138460.svg
:target: https://zenodo.org/badge/latestdoi/96138460
A tool to characterize the local structure of liquid water by geometric order parameters.
Getting started
---------------
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
Feature Support
---------------
**Order** is ready to calculate several geometric order parameters:
- Orientational Tetrahedral Order
- Translational Tetrahedral Order
- Asphericity of the Voronoi Cell
- Ionic Conductivity
- and more
Documentation
-------------
The documentation of Order is available at http://order.readthedocs.io/.
Contributing
------------
Contributions to this library are always welcome and highly appreciated.
License
-------
MIT - See the LICENSE_ for more information.
.. _LICENSE: https://github.com/ipudu/order/blob/master/LICENSE