...
New advancements
Now have a way to recompute ESP from wavefunction via QCEngine; numbers match psi4!
tooling will likely go into
openff-recharge
Dataset STANDARDS reworking; ready to discuss
New submissions
Upcoming infrastructure improvements
Upcoming science support
PCM-based implicit solvent pathway
Larger advances
Automated FF coverage gap identification, torsion prioritization, submission generation
Benchmarking (dashboard, etc.)
...
Item | Presenter | Notes |
---|---|---|
Wavefunctions | Trevor |
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BCC Refit Study | Josh |
|
ANI1,cxx | Josh |
|
PEPCONF | David |
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Phenyl Set 1 v2.0 | David |
|
Protomers/tautomers OptimizationDataset | Pavan |
|
MM compute specs for CHO sandbox dataset | David |
|
STANDARDSv3 | Trevor |
|
Dataset index | Josh |
|
Local Optimization Executor | Trevor |
|
Do we need more compute? | David |
|
PCM support | Josh |
|
Public QCA | Ben |
|
Action items
- Joshua Horton will raise an issue on Psi4 for supporting QCSchema’s way of storing wavefunction components; see what the devs say about if this is the desired approach
- Joshua Horton will re-roll BCC Refit Study dataset with latest QCSubmit, merge when ready
- Trevor Gokey will approve PEPCONF OptimizationDataset when satisfied; David Dotson will merge when QCArchive server back up
- David Dotson will address review items from Josh on Phenyl Set 1 v2.0
- Trevor Gokey will review MM compute specs for CHO sandbox dataset
- Everyone should give STANDARDSv3 review feedback if possible in the next week or so
- Trevor Gokey might explore building a model for OptimizationTask execution time as a function of molecule size / electron number from manager logs on UCI
- David Dotson will start a thread on the #qcfractal channel for desired metrics for decision-making and status of compute; solicit opinions from others outside this meeting group
- Joshua Horton will add the generation script/function(s) used to generate dataset index to PR
- Trevor Gokey will PR his local optimization executor to QCSubmit
- Ben Pritchard will hammer out services issues on server; notify us when server back up in a satisfying state