Benjamin Pritchard

We might have to debug this live over zoom. There are a few possibilities. One possibility is that a ramdisk is being used for storage (not sure how, since `$L_SCRATCH`...

IIRC, the previous version, the singlepoint datasets had 'aliases', but these only referred to sets of keywords rather than a whole specification. So I had to have placeholders for the...

Client-side would be sufficient. Renaming a specification is fast, and it can handle doing a bunch of them

oh feel free to rename them on the server itself. They are your datasets after all :)

This seems to apply only to DFTD3 calculations, where the values are converted to strings: https://github.com/MolSSI/QCEngine/blob/1b27a14255817f13092ae846593b0fb7c975625b/qcengine/programs/dftd3.py#L273C41-L273C41 @loriab is looking to clean that up in qcengine soon. I can convert the...

I think this looks reasonable. I see you also changed the version. Will you need a new tag/release? I can add the tag, but probably can't do the full (compiled)...

QCElemental right now doesn't support protocols for the gradient calculations. The structure in QCElemental is a bit different than QCFractal: QCFractal reuses a full QCSpecification object, but QCElemental has its...

Largely correct, with a few more clarifications: > * So it IS possible to get wavefunctions for these evaluations currently, but we'd need to submit a new BasicDataset using the...

@ChayaSt The name of the specification (first argument to status) is `default` `dataset.status('default')` gives me 151 complete, 3 errors (see `dataset.list_specifications()`)