Daniel Smith
Daniel Smith
@cryos @wadejong Can you give this a review in comparison to cjson?
@tovrstra Can you type a small snippet in a PR to this effect?
Would it make more sense to go into the `Variables.md` and change that name as well?
In QCArchive we added a single `extras` field that was whitelisted. This seems to work out well in all of our use cases. This is in line with other comments,...
Thank you for the very helpful links. I would like to link your representations on the main page, do you happen to have documentation links or examples of your Structure...
For the first pass I would encourage simple exports that would reproduce CClib's quantities for example. We can get fairly bogged down in making something complex that is not easily...
If possible I would like to split the line where we generate something that can produce results now, but is extensible and flexible that we can do more specifics things...
The above can be viewed as different inputs, and is valid/digestible in most languages. In this case, a simple `True` would return the orbitals in what we would guess would...
While it is undoubtedly best for the schema's generality to not originate from QCElemental, a significant push of this PR is that QCElemental ended up receiving much more attention, community...
This has always seemed a bit out of scope to me. There was some strong push for it originally, but it seems that Materials Project, AIDIIA, Nomad, ASE, Citrine, etc...