Pydantic v1/v2 compatibility

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

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Pydantic v1/v2 compatibility #232

Closed mattwthompson closed 7 months ago

mattwthompson commented 1 year ago

Description

This PR adds runtime compatibility with Pydantic v2, though does not take advantage of any new features.

Todos

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

[x] Test on Pydantic v2
[x] Update test pins

Status

[x] Needs new QCPortal
[x] Ready to go

codecov[bot] commented 1 year ago

Codecov Report

Merging #232 (1fb4046) into main (1e88b4d) will increase coverage by 0.00%. Report is 1 commits behind head on main. The diff coverage is 100.00%.

Additional details and impacted files

j-wags commented 1 year ago

I heard from the MolSSI folks that there is no plan to add pydantic 2 compatibility to the legacy QC stack, but that the upcoming major releases of the QC stack will only support pydantic 2. Could you retarget this PR to QCSubmit's next branch?

mattwthompson commented 9 months ago

Revisiting this now with QCFractal 0.52 including v1/v2 dual-compatibility.

mattwthompson commented 9 months ago

The new QCPortal should work v1/v2, but the builds are pinned to v1

https://github.com/conda-forge/qcfractal-feedstock/pull/45