Date
Participants
Goals
New advancements
New submissions
Protein Fragments TorsionDrives
Enamine REAL subset Optimization
Jessica Maat’s dataset
Upcoming infrastructure improvements
Psi4Harness error reporting fix QCEngine#266
STANDARDS-based versioning #137
Torchani changes - QCEngine release
Upcoming science support
PCM-based implicit solvent pathway
ESPs and wavefunction storage
Uploading datasets calculated on private server
Larger advances
Automated FF coverage gap identification, torsion prioritization, submission generation
Benchmarking (dashboard, etc.)
Discussion topics
Time | Item | Presenter | Notes |
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