2024-01-17 Thompson/Wagner Check-in meeting notes

Owned by Jeffrey Wagner, created
Last updated: Jan 17, 2024
1 min read

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

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Notes

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Notes

General updates

  • JW –

    • Aiming to make a Toolkit release with QCF >0.50 compatibility. There’s an API change where the client kwarg is removed from Molecule.from_qcschema. I could use advice on the best way to deploy without breaking things in prod. Thinking of doing a code search for from_qcschema in our code.

    • FYI - JM is planning to run virtual workshops in Feb and April, likely to be on

      • general usage (“What’s up with SMIRNOFF?” - bespokefit ligand + ff14sb port protein + openmmffs RNA sim)

      • System prep (how to get PDBs ready for simulation)

      • Vignette extravaganza (polishing up vignettes)

Trello

 

Action items

Decisions