MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.

https://molssi.github.io/QCFractal/

BSD 3-Clause "New" or "Revised" License

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Attempting to run CI with QCEngine 0.21, QCElemental 0.24 #701

Closed dotsdl closed 2 years ago

dotsdl commented 2 years ago

Changelog description

Status

[ ] Code base linted
[ ] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #701 (565fb3c) into master (00d9899) will increase coverage by 0.00%. The diff coverage is 100.00%.

dotsdl commented 2 years ago

@bennybp not exactly certain, but in order to use QCEngine 0.21.1, which will include MolSSI/QCEngine#339, I think we'll need to resolve the issues raised by the CI here. Thoughts?

bennybp commented 2 years ago

Just a small change needed, and it is now passing. Good to go?

bennybp commented 2 years ago

On second thought, maybe we should pin to qcengine >= 0.21 and qcelemental >= 0.24? @loriab says she will be creating a new version of qcengine soon, which wouldn't be pulled in (I think). Or are conda and pip smart enough to pull matching minor versions but different patch levels?

dotsdl commented 2 years ago

@bennybp just tried out going with qcengine >= 0.21 and qcelemental >= 0.24; looks like all tests pass!