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choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.
MIT License
35 stars 5 forks source link

Feat/deploy on conda forge #9

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

DGL isn't yet on conda-forge (this is still on my todo list but has fallen behind other things) so I had to remove an import (I didn't have to but I like to have an import test) but it looks like dgl isn't used in app.py so it should be okay? Unless setting dgl.use_libxsmm(False) is important, even if dgl isn't used. It looks like you set that option in other places.

Let me know if this looks okay!

mikemhenry commented 1 year ago

I've got the PR here to get it on conda-forge: https://github.com/conda-forge/staged-recipes/pull/21689

yuanqing-wang commented 1 year ago

@mikemhenry dgl.use_libxsmm(False) is just a hacky way to get around https://github.com/dmlc/dgl/issues/3459.

dgl will be used inside other modules even if those are not imported directly.

mikemhenry commented 1 year ago

Okay so this should now pass the import test I am doing on conda-forge

jchodera commented 1 year ago

DGL isn't yet on conda-forge (this is still on my todo list but has fallen behind other things)

This is a blocker for espaloma also, so maybe we should tackle this problem first. There's no point to a conda-forge package that expects the user to install dgl themselves.

mikemhenry commented 1 year ago

Going to close this PR since we need to just get dgl on conda-forge