Installation

Linux / MacOS

Conda installation:

mamba install fegrow -c conda-forge

To use the latest git version, download the code and use the provided environment file env.yml. We recommend using Mambaforge (https://github.com/conda-forge/miniforge#mambaforge) which is a flavour of conda. Conda struggles with resolving the environment.

git clone https://github.com/cole-group/FEgrow.git
cd FEgrow
mamba env create -f env.yml
conda activate fegrow
pip install . # the repository directory

In order to ensure that the environment is available in your jupyter, you can then use:

python -m ipykernel install --user --name=fegrow

WARNING: Gnina stage is not supported on MacOS because of CUDA’s incompatibility with MacOS’s GPUs (the relevant issue)

Windows

We have not verified whether this toolkit works on Windows and we expect issues with the dependancy openmm-torch.