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Item | Notes |
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General updates | JW – QCSubmit 0.53.0 out. Fixes a bug in how datasets are filtered. I’m not sure if you hold on to previously fetched+filtered datasets, but you might need to update those if they’re supposed to represent the current state of retrieval. Made some progress on converting ForceBalance to use modern GROMACS + pseudo-vacuum. BW is working on some sort of qca-dataset-submission-like GH runner for YAMMBS. Seems to be making very rapid progress. We’ve asked him to introduce it at today’s internal benchmarking meeting.
MT –
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