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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83D\uDDE3 Discussion topics

Item

Notes

Update from MolSSI

Infrastructure advances


Throughput status

OpenFF PEPCONF OptimizationDataset v1.0

  • 3723 → stuck for a few days → 3982 (back to regular pace of around 40 or so calcs a day)

User questions/issues

  • PB: Just for information, there is a user question about weird energies with psi4, it seems to be a threading issue with in-core algorithm calculations,

Science needs

✅ Action items

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⤴ Decisions

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