Fixed dim issue with SchNET implementation

choderalab / modelforge

Infrastructure to implement and train NNPs

https://modelforge.readthedocs.io/en/latest/

MIT License

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Fixed dim issue with SchNET implementation #28

Closed wiederm closed 8 months ago

wiederm commented 9 months ago

Description

THis PR fixes a bug in the padding of the embedding and interaction layer of SchNET.

Status

[x] Ready to go

codecov-commenter commented 9 months ago

Codecov Report

Merging #28 (b449332) into main (4758bbd) will decrease coverage by 9.91%. Report is 26 commits behind head on main. The diff coverage is 74.20%.

Additional details and impacted files

chrisiacovella commented 8 months ago

I'll note all the failures are coming from the changes to zenoto that break some of the functions I wrote (see #31 ). I have these updated/removed in a separated PR (#30 ), so those failing tests can be ignored for now.