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