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\uD83D\uDDE3 Discussion topics

Item

Notes

Updates from MolSSI

  • None

Infrastructure advances

  • None

Throughput status

OpenFF Protein Capped 3-mer Backbones v1.0

  • Opts: 277295 → 289670

  • TDs: 6 → 12

  • JW: Do you know why this sudden uptick in completions?

    • CC: We de-prioritized this set before, that might be the reason. Also, the rotation issue with geometric is still in the works.

User questions/issues

Github link macro
linkhttps://github.com/psi4/psi4/issues/2728

  • PB: Issue with MBIS failures raised on psi4 tracker.

  • CC: Any new datasets coming in?

    • PB: I have to submit one but may do so in one or two weeks. PTM set from SPICE may come in soon. Other than that I don’t anticipate any.

Science support needs

✅ Action items

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⤴ Decisions