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openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
55 stars 18 forks source link

Pandas 2 breaks things #506

Open mattwthompson opened 1 year ago

j-wags commented 1 year ago

Good catch!

j-wags commented 1 year ago

Patching with pins in https://github.com/conda-forge/openff-evaluator-feedstock/pull/31

mattwthompson commented 1 year ago

This is a little embarrassing as I've known about these for a while, and a lot embarrassing as I can't fix them quickly because I'm perpetually behind the curve in keeping up with Pandas.

The breaking change is that numpy.argsort used to return a dataframe when given one, but now returns an array. Something relates to __array_wrap__ being deprecated a while ago and now removed, and also relates to the whole __array_ufunc__ mess that might also be ripped out. (The version of numpy makes no difference because it's a matter of what dunder methods pandas provides.)

I'll look into this more tomorrow.

mattwthompson commented 1 month ago

This is blocking Python 3.12 support, since they don't seem to have builds for that combination