Item | Presenter | Notes |
---|
Wavefunctions | Trevor | Ordering is canonical on QCArchive for wavefunction basis components; doesn’t appear to be same order as psi4 BP: Psi4 should probably support the approach taken by QCSchema, not the other way around JH: 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
|
BCC Refit Study
| Josh
| |
ANI1,cxx | Josh | |
PEPCONF | David | |
Phenyl Set 1 v2.0 | David | |
Protomers/tautomers OptimizationDataset | Pavan | Dataset prepared; Josh provided feedback, Pavan is addressing Update of an old dataset with new information
|
MM compute specs for CHO sandbox dataset | David | |
STANDARDSv3 | Trevor | STANDARDSv3 is for our consumption, guides our approach to datasets, automation DD: are there upstream changes we need to support the behaviour we want? Ready for review! TG would like reviews from everyone if possible DD: Aiming for adoption by Dec. 1; once adopted, we can then spin out issues everywhere to implement the vision TG: CMILES for fitting is a hard problem, but worth trying to plot a course here; at the very least, filter out molecules whose final structures don’t produce the same CMILES on entry; would like solution to work in RDKit at some point TG: Reliable CMILES generation is dependent on good provenance for software versions, so making this
|
Dataset index | Josh | |
Local Optimization Executor | Trevor | |
Do we need more compute? | David | TG: I think we’re okay; we have a lot of datasets right now TG: Could probably get this from the database itself; recall Daniel provided these numbers regularly. BP: Can we assemble a document with a list of metrics we would like to see / would be useful for decision-making; for the dashboard we want to know this. DD: I’ll create a thread on Slack for assembling desired metrics JH: Is there any plan on QCArchive for a tool that can give predictions on the length of time a calculation will take? BP: There are issues with this, but we are working on making this work JH: Does it only work with single-point data, or things like Optimizations? TG: Seconds per electron would be useful DD: Having a validation step that uses the model to give a resource use estimate would be incredibly useful for dataset submission decision-making, capacity planning JH: If there are datasets needed to help with this work, we’d be able to assist
TG: interested in exploring this; will give this a shot from manager data
|
PCM support | Josh | |
Public QCA | Ben | |