The OpenFF Evaluator is currently installable either through conda or directly from the source code. Whichever route is chosen, it is recommended to install the framework within a conda environment and allow the conda package manager to install the required and optional dependencies.

More information about conda and instructions to perform a lightweight miniconda installation can be found here. It will be assumed that these have been followed and conda is available on your machine.

Installation from Conda

To install the openff-evaluator from the conda-forge channel simply run:

conda install -c conda-forge openff-evaluator

If you do not have Conda installed, see the OpenFF installation guide.

Installation from Source

To install the OpenFF Evaluator from source begin by cloning the repository from github:

git clone
cd openff-evaluator

Create a custom conda environment which contains the required dependencies and activate it:

conda env create --name openff-evaluator --file devtools/conda-envs/test_env.yaml
conda activate openff-evaluator

Finally, install the estimator itself:

python develop