(blue star) Date

(blue star) Participants

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(blue star) Goals

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(blue star) Discussion topics

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Presenter

Notes

Updates from Molssi

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Infrastructure needs/advances


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

  • 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

(blue star) Action items

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(blue star) Decisions

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8e171509-25f5-442b-8c74-c04f8bd5799dDECIDEDb5115240-fb73-4928-99b7-134ffef261f1