Topic | Notes |
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Updates from MolSSI | BP – No downtime scheduled. BP – Supercomputer maintenance tomorrow – Shouldn’t lead to downtime BP – Doaa is working on some backend changes – Should require updates in a month or two
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Queue/Manager status | DD – Queue is pretty empty after the holidays, managers should be shut down. DD – Benchmarking partners datasets should be submitted this week. Will be a large amount of work coming up. DD – We have capacity for new datasets
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User questions | JW – Gathering lists of biopolymer datasets DD – Constrained+unconstrained protein fragments, as well as torsiondrives on backbone and some sidechain angles JH – Disacchrarides set is up there, not sure about justification for selection, we had trouble with formatting so it was never submitted | Github link macro |
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| link | https://github.com/openforcefield/qca-dataset-submission/pull/124 |
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PB – Will there be a new QCSubmit release? Could use a stable release that fixes the deduplication errors. JH – Yes JH – Need to figure out whether we can get threading into submissions. DD – Let’s talk about this. We’re working on refactoring the qcclient and could incorporate the threading there. Jeffrey Wagner will make qcsubmit package once Josh tells him it’s good for release.
DD – BP, could we give JH write access to QCArchive?
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