Merged
Conversation
* fix bug in atoms metadata
* fix(datasets): existing_datasets is never used -> remove
* extra * Add unit tests for offset transformations in atomistic models * Refactor test_offset.py for more molecule * Improve test output readability * Refactor test_offset.py * Add pytest in test_offset.py * Enhance tests in test_offset.py for extensive and intensive property relationships * Refactor atomistic.py and update test cases in test_offset.py * Refactor test fixtures in test_offset.py * Remove redundant none tests in test_offset.py * Refactor dummy inputs and add helper functions for molecule processing in test_offset.py * Enhance test coverage in test_offset.py by adding extensive and intensive property tests * Update test_offset.py to test batch and single AddOffset * Refactor loop indices in test_offset.py for clarity * Remove i in loop * Refactor RemoveOffsets class to compute atom reference bias using scatter_add * Refactor RemoveOffsets class to simplify atom reference bias calculation
fix: use literal strings for strings containing invalid escape backslashes
Actually use the EMA loss in `ReduceLROnPlateau`
requires python gt 3.12
[RFC] fix(torch.load usage): use weights_only=True/False in torch.load to avoid future torch breakage
…rent points in the config
…te use_cache=True
…in the custom uuid resolver.
Clarify usage of the 'uuid' resolver in the documentation.
Use caching in uuid resolver
* added two new neighbor lists * added new requirements
Removed 'pytest-benchmark' from the main dependencies.
Remove 'pytest-benchmark' from dependencies
fix(triples): fix triples computation
fixed triplet bug
…atgen_nbhlist Jl/remove pymatgen nbhlist
* Refactor metadata handling in ASEAtomsData to use context manager for database connection. * black formatting * Remove unused conn parameter in _add_system method * Remove commented-out code for the _add_system method in ASEAtomsData
…t ndownloader.figshare (#774) * fix: previous url for qm9 is change to springnature * feat: revert back the old url and add the new one as fallback
sundusaijaz
approved these changes
Jan 20, 2026
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
7 participants
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.
No description provided.