Page Comparison

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Goals

New advancements
- STANDARDS-based versioning #137
New submissions
- PB: Genentech OptimizationDataset (ready for review)
- PA/JH: Protonation/tautomer state enumeration dataset (ready for review/ needs name update)
- Hessians/wfn on CHO sandbox set
Upcoming infrastructure improvements
STANDARDS-based versioning #137
- Dataset index on qca-dataset submission #147
- Do we need to change the index system we use for molecule submissions?
  Github link macro
  link https://github.com/openforcefield/qcsubmit/issues/61
- Github link macro
  link https://github.com/MolSSI/QCFractal/issues/650
- More targeted error cycling; what else do we need in the report for decision-making?
  Github link macro
  link https://github.com/openforcefield/qca-dataset-submission/pull/165
- Stale jobs fix on QCFractal server/managers
Upcoming science support
- Enforced c1 symmetry in psi4 is almost ready
  Github link macro
  link https://github.com/psi4/psi4/pull/2037
Larger advances
- Automated FF coverage gap identification, torsion prioritization, submission generation
- Benchmarking (dashboard, etc.)