OpenForcefieldToolkit

[sbkashif]

I am looking to install the Open Forcefield Toolkit (https://github.com/openforcefield/openff-toolkit) using Easy Build. The recipe is available here. I tried to install it myself, but ran into an error regarding unavailability of RDKit dependency. I hence tried to first install RDKit using the recipe available here. However, this could not be run as is either. The primary issue is the unavailability of Boost.Python.

I am wondering if you can try installing this tool at your end, or help me figure out the dependency issue. If you are willing to install it at your end, please try to include Fast MBAR (https://github.com/BrooksResearchGroup-UM/FastMBAR) in the same PythonBundle.