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Set up, simulate and analyze the results of molecular dynamics simulations of lyotropic liquid crystal membranes

Home Page: https://llc-membranes.readthedocs.io/en/latest/

License: MIT License

Python 21.47% Shell 0.47% TeX 63.01% Jupyter Notebook 14.97% Fortran 0.01% MATLAB 0.07%

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vk208 liquid-liquid-interface nkm-ml schwinns

llc_membranes's Issues

Write tests

Write tests for scripts used (or will be used) in publications. Suggested scripts to start with:

correlation_function.py
coordination_number.py
hbond_lifetime.py
identify_states.py
build.py (make more extensive)
msd.py
bcc_equil.py
equil.py
xlink.py
forecast_ctrw.py

Add new scripts to documentation

Add documentation for:

identify_states.py
forecast_ctrw.py
all modules in llclib

Convert more files to python?

I'd suggest making more of these scripts Python, as much as possible. Python allows one to make more human readable code, and is more modular than shells scripts. What might be the barriers to this?

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