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Participants

Discussion topics

Item

Presenter

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

Roadmap draft

JE and DM

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

DM

Open Q&A

Action items

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