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Participants
James Eastwood
David Mobley
Brent Westbrook (Unlicensed)
Daniel Cole
Alexandra McIsaac
Matt Thompson
Jeffrey Wagner
Zachary Baker
Discussion topics
Item | Presenter | Notes |
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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. 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 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” Project leadership is here to answer questions, not to ask them (we have other meetings for that)
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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 LM – Would evening US pacific meeting just be LW? JW – We’ll have another lead team member there, and JM is in AUS. JE – And there may be some pacific time zone grad students for whom that time works better. DM, any thoughts about pacific timezone grad students who should attend? DM – I can invite meghan and trevor from my group, probably folks from Gilson lab as well.
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Organizational updates | JE | Performance Reviews This year, governing board directed us to evaluate performance as a whole. 360 reviews of leadership (completed, modulo governing board feedback) Performance review of other staff (upcoming) - will review job description, cover topics about career growth etc. Your supervisor will reach out to you in the next few weeks to schedule this. Expect late oct/early nov. The deliverable from this process will be a growth plan - You’ll identify some growth areas (either areas where you need to grow to meet job expectations, or stretch goals where you’re already performing well but want to expand your skills to meet career goals). Growth plan could be used for a performance-improvement-plan style process, and in that case they’ll identify explicit goals where failure to meet them might affect future employment.
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Infrastructure Updates | JW | |
Science Updates | |
https://docs.google.com/presentation/d/1qK-ARp4mnbfnDJzvJ2Ugn32RN0S3L2JLpiv_eZT0uS8/edit?usp=sharing DC – BW, Re slide 2 - We observed that fitting to SPICE was FASTER using smee, whereas you reported it was SLOWER. DC – LM, re slide 3 - If we can’t include diffuse functions - to put out the possibility that you may not need to put out a new dataset… LM – Was going to bring this up this morning but we didn’t have results ready. We thought about using … (see recording ~43 mins)
warning: there as a bug in the toolkit prior to 0.16.0 that would affect anyone loading force field files with the same smirks. This would have especially affected anyone running water benchmarks as TIP3P parameters are saved with Sage. I think Matt cc'ed the relevant people but just in case people hadn't heard and were running with an older infrastructure stack. warning: A bug was reported in Evaluator that affected mole fraction calculations, thereby affecting excess property calculations (enthalpies of mixing and excess molar volumes). Unfortunately this will have affected fits and benchmarks to these properties up until now. This bug has been fixed and should be in Evaluator 0.4.10. Tests have been put in for the direct simulation workflow but not the MBAR reweighting workflow as yet.
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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. 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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Action items
Decisions
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