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Presenter

Notes

Meeting purpose and expectations

JE

  • All-hands meetings are a forum for all contributors to the Initiative to get an update on the whole project, to develop a shared vision of participation (or membership) in the Initiative, and to ask unfiltered questions of project leadership.

    • The All-Hands meeting is the in-person meeting of the #internal Slack channel.

  • Expected attendees include

    • Lead team (Project Director, Project Manager, Infrastructure Lead, Science Lead)

    • Core team members (i.e. OMSF employees)

    • Trainees (grad students and postdocs) supported by OpenFF-affiliated funding

  • Other attendees may include

    • PIs as necessary

    • Collaborators from across the ecosystem

  • Agenda:

    • Infrastructure & Science updates

    • Specific updates about funding, roadmap, or other organization-wide topics

    • Guest presentations

    • Shout-outs

    • Open Q&A with leadership

      • No questions about the org or project are “off-limits”

        • even if some answers may occasionally be vague

      • Project leadership is here to answer questions, not to ask them (we have other meetings for that)

Plan to split this meeting into 2 time zones (Atlantic & Pacific)

JE

  • 4th Wednesday of the month

  • 8 AM Pacific for Atlantic meeting and (tentative, need to work out Daylight Saving Time issues) 6 PM US Pacific

  • Next meeting will be Weds, 27 Nov

Organizational updates

JE

  • Performance Reviews

    • 360 reviews of leadership (completed)

    • Leadership review of other staff (upcoming)

Infrastructure Updates

JW

  • Github link macro
    linkhttps://github.com/openforcefield/anything-goes

Science Updates

  • Github link macro
    linkhttps://github.com/openforcefield/diverse-dataset-discovery

Shout-outs

JE

  • Brent Westbrook for really taking the time to figure out a truly bizarre bug where occasionally, on certain computers, using OpenEye 2022.1.1 to minimize a certain molecule will result it in optimizing to a structure that jumps up in energy. He put a lot of time into finding the source of the bug, including spinning up VPS instances, and put together a great MWE.

  • Lexie McIsaac for putting in a tremendous amount of work and smarts into trying to see if we can generate a NAGL2 training dataset with a basis set with diffuse functions, in implicit solvent.

    • Unfortunately, right now the answer seems to be that it would be quite difficult, but her meticulous and focused investigation and debugging were really impressive.

    • Github link macro
      linkhttps://github.com/psi4/psi4/issues/3135

  • Matt Thompson (and David Swenson and Ethan Holz) for getting Evaluator CI running for the first time in 2 years by using AWS GPU runners

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