zincfingers

Installation

1. Check out the repo

git clone https://github.com/utcsox/zincfingers.git
cd zincfingers

2. Set up the Python environment

We use conda for managing Python and CUDA versions, and pip-tools for managing Python package dependencies.

run make conda-update to create an environment called zincfingers, as defined in environment.yml. This environment will provide us with the right Python version as well as the CUDA and CUDNN libraries.

Next, activate the conda environment.

conda activate zincfingers

Next: install Python packages

Next, install all necessary Python packages by running make pip-tools

Set PYTHONPATH

Last, run export PYTHONPATH=. before executing any commands later on, or you will get errors like ModuleNotFoundError: No module named 'zincfingers'.

In order to not have to set PYTHONPATH in every terminal you open, just add that line as the last line of the ~/.bashrc file using a text editor of your choice (e.g. nano ~/.bashrc)