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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83D\uDDE3 Discussion topics

Item

Notes

Updates from MolSSI

Infrastructure advances

  • DD: Updated prod envs (except psi4) to new QCEngine/QCElemental

  • DD: Updated docker builds to use mamba to resolve memory issues.


Throughput status

  • SPICE DES370K Single Points Dataset v1.0

    • 679406 → 679480

  • OpenFF Protein Capped 3-mer Backbones v1.0

    • 311691 == 311691, no change, 22/54 TDs

  • OpenFF Protein Capped 1-mer Sidechains v1.2

    • 155215 == 155215, no change,, 45/46 TDs

  • OpenFF PEPCONF OptimizationDataset v1.0

    • 2892 → 3074

    • Some segmentation faults

User questions/issues

Science needs

✅ Action items

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⤴ Decisions

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