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A tool to characterize the local structure of liquid water by geometric order parameters

Project description

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A tool to characterize the local structure of liquid water by geometric order parameters.

Getting started

Installation:

$ pip install iorder

or

$ git clone https://github.com/ipudu/order
$ cd order
$ python setup.py install

Running:

# 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.

Project details


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