Equivariant test - Githubissues

choderalab / modelforge

Infrastructure to implement and train NNPs

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

MIT License

9 stars 4 forks source link

Equivariant test #49

Closed yuanqing-wang closed 5 months ago

yuanqing-wang commented 7 months ago

Description

Add equivariance / invariance tests to all models.

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] Add rotation / translation / reflection random functions
[x] Apply random functions on input and test consistency

Questions

[ ] Question1

Status

[x] Ready to go

yuanqing-wang commented 7 months ago

@wiederm @ArnNag could you take a look at the PaiNN implementation and see what's going on resulting in the failures?

codecov-commenter commented 7 months ago

Codecov Report

Merging #49 (833494f) into main (c2dbf18) will increase coverage by 4.71%. The diff coverage is 95.33%.

Additional details and impacted files

wiederm commented 5 months ago

This PR is ready to merge --- the test failures are due to the gdown package, all other tests are now passing locally.

chrisiacovella commented 5 months ago

This PR is ready to merge --- the test failures are due to the gdown package, all other tests are now passing locally.

I'm not able to to get these tests to run locally (gdown does not seem to be working properly; I've tried different versions and using the "fuzzy" approach, but still end up with errors). I've been trying to isolate the exact problem (tests outside of model forge seem to work).