Testing fix and update for Psi4 >1.5

[jthorton]

Todos

Notable points that this PR has either accomplished or will accomplish.

• [x] Fix hanging test suite
• [x] Update interface to work with new keywords in psi4 1.8

Status

• [x] Ready for review
• [ ] Ready for merge

[jthorton]

Tests seem to be hanging when finished going by the logs which report all tests as being run. It seems like the qcfractal testing server fails to shut down which stops the tests from finishing. I can reproduce this locally when running the full set of tests.

[codecov[bot]]

Codecov Report

Merging #226 (259a6cc) into main (9c9f449) will increase coverage by 0.08%. Report is 9 commits behind head on main. The diff coverage is 100.00%.

Additional details and impacted files

[j-wags]

I'll be head reviewer for this one - Let me kick around codecov a little and make a call on how to specify python versions in the conda-envs yaml. Expect approval+merging in the next hour or two!

[mattwthompson]

There shouldn't need to be a secret token since this is a public repo

You're right, and this is what the documentation says. But what the documentation doesn't say is that without using an auth token, they sometimes get rate-limited by GitHub because they just pull down the stuff using the public interface.

Anyway, let me kick the tires on one of my classic blind attempts in case it magically fixes things

[mattwthompson]

Well, I don't know if "sprinkle in some python -m" will fix my car, but it sure seems to do the trick here ...

[j-wags]