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)
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