Open mattwthompson opened 1 year ago
Will wait to finish this until openff-nagl
0.3.0 is released
Seems to be working, modulo QCArchive allowing records to be pulled down
The toolkit does not use Pydantic at all; the objective here is to ensure tests pass with both v1 and v2. No code changes (here) are needed to allow users to install v2.
The main complexity added here is working around QCArchive not supporting v2. I don't take dropping QCArchive interoperability or limiting Pydantic compatibility to be workable options, and as long as v1 is still supported at installation time it's something that should be tested. So the final matrix will look a little more complex, with maybe a couple of combinations stripped out.
Gotcha. Ok, it's great to know that OFFTK is ready for pydantic v2. I'd like to leave this open until the pydantic v2-compatible QCF packages are out. If we merge it sooner, we have no choice but to expand the cost/complexity of our CI matrix, and then make a second round of changes once the new QCF packages come out.
If we want to allow pydantic=2 in our conda packages before then, I'd approve a PR/patch to do so!
Seems like we already do https://prefix.dev/channels/conda-forge/packages/openff-toolkit-base