Lori A. Burns
Lori A. Burns
That's peculiar -- it looks like you're getting a memory segfault whenever nwchem invoked. You're running 7.0.2 but nwchem 7.0.0 from Ubuntu was fine in our testing https://github.com/MolSSI/QCEngine/runs/3840808437#step:4:211 . When...
could your geometric be very old? all those tests are failing. they don't have any exactly _new_ releases, but I could believe that anything less than the latest wasn't fully...
please rebase to fix CI and conflict
I think jinja goes against QCA _guarantees_ but not against QCA _allowed entry points_. So use at your own risk b/c not all input info is available for interpreting output....
#### from nwchem QA/tests ``` (a) grid fine (b) grid lebedev H 350 18 I 350 18 (c) grid ssf euler lebedev 75 11 ``` #### from nwchem docs ```...
@mattwelborn, I think since qcschema is single-calc focused, there isn't the possibility of that `dft(...)` section appearing twice, once in an opt and once in a sp. right? In that...
Is the emft two calculations or one?
I'm behind on this too. Good luck with MKL 0.8 prep.
Hi Aaron, glad to see how much this has come along since I last checked the repo! Sorry about the CLA. I watched Joe do the agreement process, but it...
> pyquil and quimb also aren't part of the main requirements of cirq (they're part of an optional set of dependencies we call "contrib"). Is there any way to run...