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- David Dotson will monitor qca-dataset-submission#237 for XTB progress, keep XTB deployment on PRP in place
- Chapin Cavender will update prod env on UCSD cluster in use for QCA manager(s)
- David Dotson will re-compute pubchem_set1 using latest QCPortal
- Chapin Cavender will open an issue on
openff-qcsubmiton a proposed flag for assuming unique molecules, not deduplicating rotamers on e.g. torsiondrives - David Dotson will schedule a time post-Thanksgiving to meet with Willa Wang, solution local QCFractal server backups, submission and data retrieval for experimentation
- Joshua Horton will try out local solutions to multi-molecule canonicalization, communicate to Peter Eastman on changes to submission to make these work
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