see which dlg + openff toolkit versions work with espaloma_charge

choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.

MIT License

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see which dlg + openff toolkit versions work with espaloma_charge #39

Open mikemhenry opened 2 months ago

mikemhenry commented 2 months ago

If this works then we can adjust the pin our our conda-forge package, which would allow users with osx-arm64 to install espaloma_charge from conda-forge

mikemhenry commented 2 months ago

It looks like osx is just tricky with the different python, pytorch, and dgl builds that exist.

mikemhenry commented 2 months ago

but at least on linux 1.1.3 works, so I think we can bump that on the conda-forge build safely

mikemhenry commented 2 months ago

Now I am going to test pulling in the newest openff-toolkit works okay

mikemhenry commented 2 months ago

looks like openff-toolkit 0.16 works!

mikemhenry commented 2 months ago

shame it looks like we are missing a pytorch build (and friends) for 0.8 to work on osx-arm64

mikemhenry commented 2 months ago

okay now lets see if dgl 2.x will work