Installation
There are several ways that BespokeFit and its dependencies can be installed, including using the conda
package manager.
Using conda
The recommended way to install openff-bespokefit is via the conda package manager:
conda install -c conda-forge openff-bespokefit
Optional dependencies
Psi4
Psi4 is an open source quantum chemistry package that enables BespokeFit to generate bespoke QC data, and is recommended to be installed unless you intend to train against data generated using a surrogate such as ANI:
conda install -c conda-forge -c defaults -c psi4 psi4
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
From source
To install openff-bespokefit from source begin by cloning the repository from
github,
git clone https://github.com/openforcefield/openff-bespokefit
cd openff-bespokefit
create a custom conda environment which contains the required dependencies and activate it,
conda env create --name openff-bespokefit --file devtools/conda-envs/test-env.yaml
conda activate openff-bespokefit
and finally install the package itself:
python setup.py develop