Support up to pandas 3#100
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Static review and the test suite show no pandas 3 blockers: no removed APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on Series, and legacy pickled dataframes still load. Verified by running the test suite under pandas 2.0.3 and 3.0.3. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that installs lib/maxvolpy, so test collection failed with ModuleNotFoundError for test_activelearning and test_activeexploration. Install it explicitly after the main package. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23; try the new location first and fall back for older ase. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
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There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here. |
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Description of Changes
Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.
The codebase was audited for pandas 3 blockers; none were found:
Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.
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