2024-05-06 Mitchell/Wagner Check-in meeting notes

General updates

• JW – I’ll be in Amsterdam next week so let’s cancel our check in. However I might toss demo material your way for polishing (and maybe we could screenshare on it later this meeting.

• JW – OMMFFs catastrophe, mostly handled. Can brief you on details if needed.

  • Core problem was that parmck2 in AT23 made some outputs that couldn’t be loaded by OpenMM.

  • So OpenMMForceFields (all versions) were pinned to AT<=22

  • AT<=22 was only built for py38-310

  • SO any env involving OMMFFs was incompatible with py3.11+

  • TO RESOLVE the part of OMMFFs that calls parmchk2 (The GAFFTemplateGenerator) was disabled for the 0.13 release, but it can still use antechamber from AT23. This is now done

  • LONGER TERM openmm is being updated to be able to ingest the parmchk2 output from AT23. The PR to OpenMM has been merged but isn’t included in a release yet.

• JM – I’ve done clockify

  • JW – Excellent, thanks!

Trello

https://trello.com/b/dzvFZnv4/infrastructure

Demo prep