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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83E\uDD45 Goals

  • Updates from MolSSI

  • Infrastructure needs/advances

  • Throughput status

  • User questions/issues

  • Science support needs

\uD83D\uDDE3 Discussion topics

Item

Presenter

Notes

Updates from Molssi

Infrastructure needs/advances


  • DD has spun up a mirror of qca-dataset-submission repo to test compatiblity and features of qcfractal-next release,

  • DD’s update: Now working through validation issues, which should just be incompatibilities between current QCSubmit and next QCPortal. Will make necessary changes to QCSubmit in next: https://github.com/openforcefield/openff-qcsubmit/tree/next. PRs of few test submissions are up, more testing this week.

Throughput status

  • OpenFF Protein Capped 1-mer Sidechains v1.2: 39/46 TD

    • CC submitted a revised version with modified initial structures for 5

  • SPICE PubChem Set 2 Single Points Dataset v1.2: From 84398 to 108311 calcs, slow progress this week due to scarce availability of PRP pods (reported by DD last week)

User questions/issues

Science support needs

✅ Action items

  •  

⤴ Decisions

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