Lori A. Burns

Excellent, thank you for more examples. These will all be useful. For background, the aligner is used pretty routinely for `mols_align=True` (rmsd=0.0) operations. While it was designed around `rmsd !=...

> To refine, I think we want to keep the PhysicalConstantsContext class, but slowly deprecated the aliases in favor of direct ureg generated ones? > This would be my vote...

Two tests "xfail" or expected fail, which is good. On the py3Dmol, the environment must be failing `import nglview`, https://github.com/MolSSI/QCElemental/blob/master/qcelemental/tests/addons.py#L38, which would trigger that single test to skip. NGL is...

> So it should be listed in setup.py as a test dependency? I'd think _required_ test dependencies like pytest should be in tests in setup.py, which they are. The nglview...

I completely agree something like this should go somewhere in QCArchive. * the data layout for storing vib results and thermochem info should go here in qcel, to be mirrored...

Sounds great, thanks! Dissect and rebuild vib.py as you like. And if you want to have a meeting and hash out a plan, lmk. * Please particularly ping me on...

good point. qcengine has a codemeta, but qcel does not. I can see about a citation file here and/or a zenodo. for the QC stack, qcarchive as a whole and...

What's `pytest-3` or what test(s) are you failing on? qcel requires pytest >=4. If I remove the `certifi` module, I'm still getting a clean test suite. I do see that...

I've removed the lingering reference to pytest 3 in setup.py, in case that was causing the confusion. Also, all the pubchem tests are properly escaped, so they should be avoidable....

huh. perhaps the error catching is misaligned with exactly the connectivity lack of the Debian build server settings. Would `pytest -k "not pubchem"` be ok for the moment? also, I'll...