Dev Installation

To build NAGL from source, we highly recommend using virtual environments. If possible, we strongly recommend that you use Anaconda as your package manager.

Ensure that you have conda installed.

First, download the repository from GitHub:

git clone
cd openff-nagl

Create a virtual environment named nagl-dev, install the development and documentation dependencies, and activate the environment:

conda env create --name nagl-dev --file devtools/conda-envs/test_env.yaml
conda env update --name nagl-dev --file devtools/conda-envs/docs_env.yaml
conda activate nagl-dev

The environment will be deactivated when the shell session is closed, but it can always be reactivated with conda activate nagl-dev. Next, install the package in development mode into the activated environment:

pip install -e .

To keep the environment safe, consistent, and able to be updated, it is helpful to constrain the environment to prefer packages in Conda Forge to those from the default channels:

conda config --env --add channels conda-forge
conda config --env --set channel_priority strict 

If you want to update your dependencies (which can be risky if you have a mixed-channel environment), delete and rebuild the environment or run:

conda update -c conda-forge --name nagl-dev --all