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.
To install the
openff-evaluator from the
conda-forge channel simply run:
conda install -c conda-forge openff-evaluator
If you have access to the fantastic OpenEye toolkit
we recommend installing this to enable (among many other things) the use of the
protocol and faster conformer generation / AM1BCC partial charge calculations:
conda install -c openeye openeye-toolkits
To parameterize systems with the Amber
tleap tool using a
package must be installed:
conda install -c conda-forge 'ambertools >=19.0'
To install the OpenFF Evaluator from source begin by cloning the repository from github:
git clone https://github.com/openforcefield/openff-evaluator.git 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 setup.py develop