Installation

While we are working to put espaloma on conda-forge, please follow the instructions below to install dependencies and the espaloma package separately.

Install dependencies:

conda install \
  --yes \
  --channel conda-forge \
  --channel dglteam \
  openmm openmmtools openmmforcefields rdkit openff-toolkit dgl-cuda10.0 qcportal

Install the package:

git clone https://github.com/choderalab/espaloma.git
cd espaloma
python setup.py install