LICH-TEST

LICH-TEST - Liquid Water, Interfacial, Cubic and Hexagonal Ice Classification through Eclipsed and Staggered Conformation Template Matching - is a tool for classifying different ice types in atomistic simulations.

Algorithm is published in the Journal of Physical Chemistry B (2021) https://doi.org/10.1021/acs.jpcb.1c01926

Requirements

Versions for Matlab and Python. This module requires the following modules:

(For Python 3)

• Numpy
• SciPy

conda activate base  # example for using the above libraries from Anaconda

Installation

Download the code

Usage

Matlab:

cd lich_test_matlab_public_*version*/
Main_Ice_Recog_func(filename,filetype)

Python

Set filename (the simulation cell including water as atom type O/OW/mW) in script.py.

cd lich_test_python_public_07012021/
python script.py

Note that the Python version is missing some of the functionality of the more recent Matlab version.

Maintainers

Current maintainers:

• Golnaz Roudsari (usrname)
• Farshad G. Veshki (usrname)
• Olli H. Pakarinen (usrname)

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Please make sure to update tests as appropriate.

License (maybe)

MIT