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 https://github.com/openforcefield/openff-nagl.git 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