2024-04-10 All-hands meeting notes

Infrastructure Updates

JW

• SMIRNOFF workshop this morning went brilliantly well, thanks to Josh Mitchell’s excellent delivery

• New releases

  • Interchange 0.3.24 and 25 - Interop and vsite improvements

  • QCSubmit 0.50.3 - Adds Psi4 1.9 support

  • Bespokefit 0.3.0 - Adds QCFractal >=0.50 support

  • Alchemiscale 0.4.0 - Many performance and QoL improvements

• Last week we completed a record number of QC calcs (some days averaged over 4k cores on NRP!): https://twitter.com/MolSSI_NSF

• Some bumpiness with the new QCPortal release, but I think it all has to do with tests (so existing packages should be fine)

Update on Biopolymer FF

CC

Request for items to highlight in keynote

JE for LW

Shout-outs

JE

• Lexie’s blog post on Sage 2.2.0rc https://openforcefield.org/community/news/science-updates/sage-220/

• https://openforcefield.org/community/news/science-updates/sage-220/

Roadmap draft

JE and DM

What to do if someone you know wants to join the consortium

DM

Open Q&A