Garleek is designed to be as simple as possible, using almost no 3rd party dependencies. You only need Python (2.7 or 3.4+) and NumPy. This can be easily achieved with pip:

# Stable version
python -m pip install garleek
# Latest, development version (might be unstable)
python -m pip install -U


Unit-tests are provided in the tests/ directory. Structures included are very small (5-20 atoms), so it should run reasonably fast locally. Input files are adjusted for 8 CPUs and 8GB RAM. To run them, you must install additional dependencies:

pip install pytest cclib

Additionally, the interfaced software must be properly initialized (ie, executables should be available in $PATH, any needed environment variable exported, etc.). To do this, you’d normally use module load or similar utilities. An example on how to prepare the testing environment is provided in tests/ Feel free to modify it to your own needs.