Order¶
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
Contributing¶
Contributions to this library are always welcome and highly appreciated.