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Goals
New advancements
PCM-based implicit solvent pathway
New submissions
SB: OpenFF BCC Refit Study COH (submitted!)Partial submission handling in QCSubmit:
Github link macro link https://github.com/openforcefield/qcsubmit/pull/66 Local optimization debug script added:
Github link macro link https://github.com/openforcefield/qcsubmit/pull/67
New submissions
PB: Genentech OptimizationDataset (in preparationready for review)
JH: (ANI, ANI1Cxx) (ready to submit when desired)
DD: PEPCONF OptimizationDataset (submitted!)
Can we identify why it appears to be progressing slowly?
DD: Jessica Maat’s Phenyl resubmission (submitted!)
PA/JH: Protonation/tautomer state enumeration dataset (ready for review/ needs name update)DD: Run MM on the sandbox dataset (submitted!)
Hessians/wfn on CHO sandbox set
Compute bottlenecks
Do we need to pursue more compute?
Open discussion on strategies for meeting user timelines, managing expectationsPursuing more compute from AWS Spot.
Upcoming infrastructure improvements
STANDARDS-based versioning #137
Dataset index on qca-dataset submission #147Local Optimization executor
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
Upcoming science support
Enforced c1 symmetry in psi4 is almost ready
Github link macro link https://github.com/psi4/psi4/pull/2037 Visualizing the density in QCArchive
Larger advances
Automated FF coverage gap identification, torsion prioritization, submission generation
Benchmarking (dashboard, etc.)
Discussion topics
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Item | Presenter | Notes | ||||
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Submission handling for slow compute spec adding | David |
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Local optimizations | Trevor |
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UCI compute | Trevor |
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New datasets |
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STANDARDSv3 | Trevor |
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Error cycling nuance | David |
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Enforced c1 symmetry | Josh |
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Wavefunction visualizer | Josh |
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