Lori A. Burns

>> This PR does incorporate an important aspect of the reverse idea in that qcsk repo can block changes in qcel repo that alter QCSchema. Only after proposed changes are...

I once had the view that what a QC input file could support, a job schema should support. I've since withdrawn to a single schema job should support what quantum-chemically...

Can multiple job spec documents differing in geometry serve the same role? It's considerable redundancy for the workflows you're planning, but it's pretty modest compared to the output and cost...

I don't think it got a tag here on GH, but looks like the 0.4 release did appear on PyPI. FYI, just released v1.3 of Psi4. Both openfermion pacakges are...

> Thanks for the extensive docs/UI pass. If you need some additional reference data for a particular method that Molpro or Orca 5 has, I could do that. Thank you,...

Tests failing because a typing Any import missing. I was going to fix when other changes accumulate.

hmm, in a quick evaluation, the below (in task_base.py) fixes the reported behavior. Bug or feature I can't venture. :-) ``` # ... OR ... - self.result = qcng.compute( +...

> The pull has been corrupted with extraneous changes. You're welcome to heal the git history by whatever procedure seems best to you. But if you don't know what that...

@mdav2 also working on this

@andysim, any recollection of what system inspired the [brokensymmetry](https://github.com/psi4/psi4/blob/master/psi4/driver/procrouting/proc.py#L1180-L1189) routine? All, am I right that castup and brokensymmetry that are currently in `def scf_helper` should ultimately end up in the...