A tool to characterize the local structure of liquid water by geometric order parameters.
Getting started
Installation:
$ pip install iorderor
$ git clone https://github.com/ipudu/order
$ cd order
$ python setup.py installRunning:
# calculate bar parmeter for center atom of O
$ order foo.xyz -t bar -c 'O' -f 100 -b 100Feature 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.
1 maintainer
Release files for iOrder 0.0.3
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Source distribution (sdist)
| File | Size | Uploaded | |
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| iOrder-0.0.3.tar.gz | 10.1 kB | Details |
Release files / iOrder-0.0.3.tar.gz
| Download URL | iOrder-0.0.3.tar.gz |
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| Size | 10.1 kB |
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