OpenFF Recharge documentation

openff-recharge

Installation

There are several ways that OpenFF Recharge and its dependencies can be installed, including using the conda package manager.

Using conda

The recommended way to install openff-recharge is via the conda package manager:

conda install -c conda-forge openff-recharge

If you do not have Mamba installed, see the OpenFF installation documentation.

Optional dependencies

OpenEye toolkits

If you have access to the OpenEye toolkits (namely oechem, oequacpac and oeomega) we recommend installing these also as these can speed up certain operations significantly.

conda install -c openeye openeye-toolkits

Psi4

Psi4 is an open source quantum chemistry package that enables OpenFF Recharge to generate electrostatic potential and electric field data:

conda install -c conda-forge -c defaults -c psi4 psi4

QCPortal

QCPortal enables the retrieval of QC calculations from a running QCFractal instance (such as the QCArchive) from which electrostatic potential and electric field data can be reconstructed.

conda install -c conda-forge qcportal

From source

To install openff-recharge from source begin by cloning the repository from github,

git clone https://github.com/openforcefield/openff-recharge
cd openff-recharge

create a custom conda environment which contains the required dependencies and activate it,

conda env create --name openff-recharge --file devtools/conda-envs/test-env.yaml
conda activate openff-recharge

and finally install the package itself:

python setup.py develop