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.