loosen numpy dependency #321
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Summary
numpy > 2conflicts with some common dependencies of MLFFs such asmatscipythat requiresnumpy < 2(libAtoms/matscipy#267). Installingtorch-simfrom source and checking, I seeSo there shouldn't be any core dependency of
torch-simthat forces thenumpy > 2constraint. This PRnumpydependency to"numpy>=1.26,<3"orbandfairchemlegacy for the newly added python 3.13 with highest resolution case (c.f. Investigate dependencies fororbandfairchem-legacymodels with python 3.13 #281)