2024-10-09 All-hands meeting 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

Organizational updates

JE

• Performance Reviews

  • 360 reviews of leadership (completed)

  • Leadership review of other staff (upcoming)

Infrastructure Updates

JW

Science Updates

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.

  • Slack thread: https://openforcefieldgroup.slack.com/archives/CM9BA4AVA/p1727812617347789

• 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.

• 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