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Thematiq
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Feb 24, 2026
Thematiq
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- Fix issues in PyBBT
- Add example notebook
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Pull request overview
This pull request adds an example Jupyter notebook demonstrating the usage of the bbt-test package and fixes bugs in the PyBBT implementation. The changes primarily focus on improving the rope_comparison_control_table method and refactoring test data for better maintainability.
Changes:
- Fixed logic in
rope_comparison_control_tableto correctly classify models as better/worse/equivalent/unknown relative to a control model - Added comprehensive example notebook (
01_simple_bbt_comparison.ipynb) with molecular benchmarking data - Refactored test constants into module-level variables for improved code organization
- Replaced
coveragewithpytest-covin development dependencies - Added validation for unexpected keyword arguments in decorated functions
- Exposed
ALL_PROPERTIES_COLUMNSas a class attribute for external use
Reviewed changes
Copilot reviewed 10 out of 12 changed files in this pull request and generated 1 comment.
Show a summary per file
| File | Description |
|---|---|
| uv.lock | Updated dependency lock file to add pytest-cov and tomli (transitive dependency) |
| pyproject.toml | Replaced coverage with pytest-cov in dependency groups |
| bbttest/bbt/py_bbt.py | Fixed rope_comparison_control_table logic to use raw interpretation symbols; exposed ALL_PROPERTIES_COLUMNS |
| bbttest/bbt/_utils.py | Added validation for unexpected keyword arguments |
| bbttest/bbt/_types.py | Added weak_interpretation_raw and strong_interpretation_raw to column types |
| tests/regression/test_benchmarking_mol.py | Refactored test data into constants; added new test for rope_comparison_control_table |
| tests/bbt/test__utils.py | Added test for unexpected keyword argument validation |
| examples/01_simple_bbt_comparison.ipynb | New comprehensive example notebook with explanations |
| datasets/benchmarking_mol.csv | Added molecular benchmarking dataset for examples |
| README.md | Added link to example notebook |
| Makefile | Added ruff-fix target and made test-all depend on it |
| .gitignore | Added patterns to ignore coverage files and notebooks (except examples) |
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