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.

[dsajdak]

@sbkashif Thanks for attempting to install this yourself! We can certainly take a look at installing it for you but I can't give you a time estimate. We are quite busy so it may be a few weeks. If you'd like to get this done faster, I could review the Easybuild recipe(s) you have and give you any advice you might need for fixing them to successfully install. If you want to do that, instead of replying here, please open a ticket with CCR Help and I'll assign myself to it.

[dsajdak]

@sbkashif I had started working on this but am running into some issues. Based on the things you said you're running into, I think you're not using EB correctly. I took a peek at your project directory and saw that the EB recipes are not named correctly and that you're using toolchains that are not supported by CCR. This means when you go to install the recipe, it will try to install the entire toolchain which you definitely don't want. The recipes available for this are for foss-2023 so they will need to be changed to foss-2021b. You also need to leave the files named as you see them in the EB repository, and just update the toolchain version. We have a full tutorial here that will walk you through a few common examples and help you understand the naming convention and why its important. We will continue to work on installing this but just wanted to let you know before you get too deep into using Easybuild. Also, we do not combine software into bundles with existing software recipes. If you wanted that software installed, you'd need to install it yourself.

[dsajdak]

@sbkashif I'm still working on this. Running into a few issues with some of the dependencies.