Installation

Install Julia (>=v1.10) using https://github.com/JuliaLang/juliaup

curl -fsSL https://install.julialang.org | sh

After restarting your shell you should be able to start the Julia REPL via the command julia.

In the REPL you can add ISOKANN.jl to your project by entering the package mode (type ]) and typing

pkg> add ISOKANN
pkg> test ISOKANN

Note that this can take a while on the first run as Julia downloads and precompiles all dependencies.

We plan on installing OpenMM automatically with ISOKANN. Right now, if you want to use openmm with ISOKANN you will need to make it available to PyCall.jl. This should work automatically, when Julia is using its own Conda.jl Conda environment:

• starting julia with the environment variable shell> PYTHON="" julia
• rebuild PyCall pkg> build PyCall.)

See also the PyCall docs.

Development

If you want to make changes to ISOKANN you should clone it into a directory

git clone git@github.com:axsk/ISOKANN.jl.git

Then start Julia in that directory, activate it with ]activate ., instantiate the dependencies with ]instantiate.

You should then be able to run the tests with ]test or start using ISOKANN.

We strongly recommend the Revise.jl package (using Revise) before ISOKANN, so that your changes will automatically load in your current session.