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Trevor Gokey - also taking offline notes, may with wish to consolidate
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Item | Presenter | Notes |
|---|---|---|
QCSubmit | TG: Seems like QCSubmit does a lot of work with downloading/gathering QCA data, how does it work? JH: Wanted data for each type of collection (OptimizationCollectionResult, TorsionDriveCollectionResult). Shows example notebook of making one of these classes, downloading metadata in about a second. Locally these classes look about the same as their QCA counterparts; have the same results in them, etc. TG: How is data downloaded? JH: (more or less describes what TG did last summer but with a different list of things downloaded in each molecule) JH/TG: Could allow options to pick what (torsions, hessians, etc.) are actually downloaded TG: Would be nice to be able to combine datasets. Did this previously with a tree structure that uses iterators to interact with data JH: Data are collapsed here by default, although keeps initial db id so could be de-collapsed. Generally agreement TG+JH to work together on building something to better store/search through QC data TG: Notes that a lot of QCSubmit classes are pretty similar to QCFractal classes in structure. Any particular features that motivated this? JH: Not necessarily, but wanted to keep it feeling similar to QCFractal |
Action items
- Find a way to save the parent-fragment index map Joshua Horton raised a PR: https://github.com/openforcefield/fragmenter/issues/59
- Joshua Horton pretty torsion drive visualizer (goes in QCPortal or QCFractal)
- Trevor Gokey use info from CS to improve torsiondrive submission process
- Joshua Horton will merge the big QCSubmit PR and raise some issues on GitHub about fixes and other features to be implemented
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