solutionAnalysis

Some code to find ion pairs in solution. WIP.

Installation from Source

micromamba create -f environment.yml # For the first time only
micromamba activate soluenv
rm -rf subprojects 
git restore subprojects
meson setup build --wipe
pip install -e . --no-build-isolation

Usage

solvlib is the C++ library. The library graph_lib contains classes for the Network class.

import soluanalysis as solu
system = solu.solvlib.System()

Testing

We test with pytest. Run it like so (in verbose mode):

pytest -v

Features

Can be used to determine ion pairs. Has bindings to the C++ library James.