David L. Dotson

Haven't had time to circle back to this folks. Apologies for the delay, and thank you for the feedback!

I like where the proposal has landed. @dgasmith please let me know if you want help with implementation or review when the PR is up.

Note, need to set the dataset units for use with anything but `driver='energy'` datasets. For example, with a `driver='gradient'` dataset: ```python from qcfractal.interface import FractalClient fc = FractalClient() ds =...

> Perhaps its better to mirror the raw pydantic `.json()` and `parse_file/raw` methods here? Did OpenFF settle on a specific pattern? Thank you for the review @dgasmith! I would favor...

Diving into this one now.

@bennybp I see you made a commit that addressed `history` being a `set` in a branch on your fork. Are you planning to merge this? Otherwise I can make the...

Ah cool, thank you for that clarification. Working on a solution that doesn't fail in other places.

I think this is starting to bite us @bennybp, @trevorgokey. Do we want to stick with the 0.14.0 milestone on this? Improving the situation on error management could be the...

Working through this now; have other issues I'm hitting in trying to export e.g. `SPICE PubChem Set 1 Single Points Dataset v1.2`: ``` /home/david/Projects/threads/molmat/openforcefield/qca-troubleshooting/hdf5-broken-714/QCFractal/qcfractal/interface/collections/dataset.py:273: FutureWarning: Passing a set as an...

I've created #715 that fixes HDF5 export functionality, but as @jthorton points out this does not feature much information; as constructed it only gives `gradient` information. Is this sufficient for...