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Participants

Discussion topics

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Notes

General updates

  • JW – Expensing work furniture should be fine. Not sure how much desks cost, I trust your judgement.

  • JW – Offline until Nov 29.

    • Will be without a laptop, but will have Slack access for next ~1.5 weeks.

    • Cancel meetings

    • Meet once or twice a week with MT to coordinate issue triage, PR reviews, anything else.

  • JW – Made QCSubmit release. I’m 85ish% certain it’s in good shape though it may need patches/tweaks if weird behavior is found. The fitting team is meeting DD next Tuesday afternoon to try getting qca-dataset-submission running again and submitting calcs.

Trello

  1. (high) Propose 3 workshops for Dec-Feb, including topic and format. (JW needs to report to ad board about this in Dec)

  2. (medium) Add NaglToolkitWrapper to OpenFF Toolkit docs

  3. (medium) Topology loading cookbook PR

  4. (medium) Add autogenerated API docs (with no/minimal use of __all__, and it’s fine if things like ForceField are super deeply nested) Dropping from list since there are implementation details that right now would be hard to handle, but would be within scope if JM gets CZI grant

  5. (medium) RNA (openmmforcefields) + small mol/lipid (Sage) example (nucleic acid formulations are a hot topic, could get us funding/users)

  6. (medium) Take a swing at getting bond orders into Topology.visualize (and check whether it’s in Molecule.visualize)

Action items

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Decisions

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