Installation

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 propertyestimator from the omnia channel, simply run:

conda install -c omnia propertyestimator

Installation from Source

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

git clone https://github.com/openforcefield/propertyestimator.git
cd propertyestimator

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

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

Finally, install the estimator itself:

python setup.py develop