JW notes re: Bespokefit
Timeline for deprecating BespokeFit 1 if we proceed with 2? Paper came out in 2022, what is a good timeline for support?
It will be very expensive to support BespokeFit 1 and 2 at the same time - exposes us to a lot of upstreams
BespokeFit 1 deps: xtb-python (unsupported), ForceBalance, celery, uvicorn, starlette
Bespokefit 2 deps: At least MACE engine(?), smee
The number of unique upstreams means that we don’t have pre-existing knowledge of many of the inner workings, so a lot of debugging starts by relearning how the components/architecture works.
It’d be ideal if a potential BespokeFit 2 was “simple”, like by using only local compute. Fancy work distribution is dangerous:
Lots of support burden for folks on different HPC setups (eg networking issues)
Large scale compute makes things hard to reproduce (eg “I encountered this problem after the job ran for 50 hours”)
Confusing things can happen with batch submissions, like when reuse of congeneric molecules does/doesn’t happen.