Installation

konnektor comes installed with openfe as of openfe v1.5.0!

If you want to use konnektor as a standalone package, see below.

Installation from conda-forge

konnektor can be installed from conda-forge using your choice of micromamba (recommended), mamba, or conda:

$ micromamba create -c conda-forge -n konnektor konnektor
$ micromamba activate konnektor

Developer Installation

For developers, we recommend setting up a local developer installation so that your changes to the code are immediately reflected in the functionality.

First, clone the git repo

$ git clone https://github.com/OpenFreeEnergy/konnektor.git
$ cd konnektor

Then create and activate a conda environment that includes all of konnektor’s dependencies

$ micromamba env create -f environment.yaml
$ micromamba activate konnektor

Finally, create an editable installation:

$ python -m pip install -e .

Happy coding!