Lori A. Burns
Lori A. Burns
Hi, my first suspicion was that nwchem wasn't configured for mpi like mrchem is, but it looks like it is. Are you passing something like https://github.com/MolSSI/QCEngine/blob/master/qcengine/tests/test_config.py#L207 in your run like...
Thanks to the [Center for Scientific Software Engineering at Georgia Tech](https://ssecenter.cc.gatech.edu/), I'm going to be able to tackle this pydantic v1/v2 problem. General strategy is: * Pydantic * you will...
Hi @coltonbh, yes, we've been sadly slow at proceeding on this, and I'm glad you've got a working relative of QCSchema so as to not impede research. I'll reach out...
> Just so I understand correctly, the from qcelemental.models.v1 import * hatch isn't live yet, but would be in the first release (or at least the first one associated with...
FYI, latest QCSchema v2 timetable posted at https://github.com/MolSSI/QCElemental/pull/377#issuecomment-3380191869
@conda-forge/help-c-cpp, ready for review!
Thanks for the review, @xhochy. I think I've addressed the points.
Thanks for the merge!
Hi @Harishankar14, Thanks for your help with the documentation, as the newcomer perspective is valuable. A few guidance notes before we run the CI: * There's a lot of files...
If not obvious, I favor (4b), (5b), (6b) above, and have implemented them locally. (Again, only v2 changing.) But other views and decisions welcome.