Installation
OpenFF recommends using Conda virtual environments for all scientific Python work. OpenFF NAGL can be installed automatically from the open source Conda Forge channel; if you do not yet have Conda, we recommend installing the MambaForge distribution, which includes the faster Mamba package manager and is pre-configured to work with Conda Forge. Mamba is a drop-in replacement for the package management functions of Conda, and so if it is unavailable can be replaced with conda in all the following commands.
NAGL can be installed into a new Conda environment named nagl with the openff-nagl package:
mamba create -n nagl -c conda-forge openff-nagl
conda activate nagl
If you do not have Conda or Mamba installed, see the OpenFF installation documentation.
We recommend keeping environments minimal, and only installing packages you use together. Environments can be safely discarded when you no longer need them. This avoids dependency conflicts common to large Python environments. If you prefer, NAGL may be installed into the current environment:
mamba install -c conda-forge openff-nagl
Conda environments that use packages from Conda Forge alongside packages from the default Conda channels run the risk of breaking when an installation or update is attempted. This most commonly happens when a user forgets the -c conda-forge switch when installing a package or updating an environment. When this happens, Conda attempts to install or update from the default channels, and may replace shared dependencies of already installed packages with incompatible versions from the default channels.
For this reason, we recommend installing Conda via MambaForge, which uses Conda Forge for all transactions and excludes packages from the default channels unless they are unavailable in Forge. If you are using a standard Conda installation, we recommend you at minimum configure Forge environments similarly:
# Remove the --env switch to apply these settings globally
conda activate nagl
conda config --env --add channels conda-forge
conda config --env --set channel_priority strict
In environments with this configuration, the -c conda-forge switch is unnecessary. Other channels, like psi4 and bioconda, can still be used in the usual way.
More information on installing OpenFF packages can be found in the OpenFF installation documentation.
Installation from source
You may want to install NAGL from source, either because you are after an unreleased feature or to manage your own dependencies. To do so, first download the GitHub repository:
git clone https://github.com/openforcefield/openff-nagl.git
cd openff-nagl
Install the dependencies:
mamba env create --name nagl --file devtools/conda-envs/test_env.yaml
conda activate nagl
And then install the package itself:
python -m pip install . --no-deps