Updates from MolSSI | BP: Started a benchmark study of basis sets and functionals. Can use any spare compute from your side. BP: The new server is up and new version of compute managers as well. BP – Thinking about which distribution packages will be supported - Do you use dask? DD – No, we use pool BP – We’re thinking of dropping dask and using parsl. One of the challenges we’re having is how to separate the manager env from the QC compute env. Could do that using docker, etc. BP – Thanks, I’ll share credentials for the new server. It may be as simple as updating the conda env.
DD – From OpenFF’s side, we’ve submitted our grant, but we’re not sure when we’ll hear back. BP – We’ve got our grant, but we’re waiting to hear about procurement/hosting. BP – Some changes to the code may take a long time to migrate to the new server, so there is no timeline on it for now. The old server will be up for reading though. JW: So, we won’t be able to write any new data during the migration? BP: Yeah. JW: Can we do a two step approach? BP: Yeah, we can copy the new data later but it would be nice to not add anything during this time.
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