2025-01-30 JAC/LW Check-in

Participants

Item	Presenter	Notes
NRP Issues		JAC: Ben has captured the error and isolated it to a connection error when credentials are refreshed. He has added a patch that will simply try again (and succeed) in the case of a remote connection error. It is available on GitHub and will be in a release of QCFractal very soon.
Dataset Updates		JAC Update PR421 Lexie’s small molecule dataset finished except for 5 with Iodine which isn’t supported for MBIS charges Running PR422 Lexie’s larger MW dataset, two didn’t finish before, I thought because of the connectivity errors. Lipd MAPS running with low number of pods to see if any complete. So far no restarts but no completions either. There is still a Lipid Opts Benchmark, submit? or wait for QCF update? Are all new datasets my responsibility?
Kubernetes Python API		JAC: I’ve written some nice scripts in notebooks for Kubernetes API. If I have many deployments I’d like to take some time to clean it up into a package to monitor them more easily. How can I work this into Zenhub?
DS3-CSD Update:		From CSD there are: `230550` structures xyz2mol_tm successfully converts: `217776` There are `51754` that match constraints for our primary dataset 2031 are radicals 3779 failed to form OpenFF molecules `45156` failed to make inchi-keys Leaving 788 structures left