Widen pandas requirement to >=2,<4#2
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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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Description of Changes
Widens the pandas requirement in
setup.pyfrompandas<=3.0(which in PEP 440 terms admits only up to 3.0.0 exactly, excluding 3.0.1+ point releases, while still allowing ancient 1.x/0.x versions) topandas>=2,<4, covering the whole pandas 2.x and 3.x series.Before changing the pin, the codebase was audited for pandas 3 blockers; none were found:
DataFrame.append,applymap,Series.iteritems,delim_whitespace,.ix). All.append()hits are plain Python lists.df[col] = ...ordf.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior..map()calls operate onSeries/Indexobjects (not DataFrames), so nothing depends onDataFrame.mapintroduced only in 2.1, keeping the 2.0 lower bound valid.tests/*.pckl.gzip,data/exmpl_df.pckl.gzip) load correctly under pandas 3, with object-dtype columns preserved (no surprises from the new default string dtype).numpy<=1.26.4pin is compatible with pandas 3 (which requires numpy ≥1.26).Checklist
test_PyACECalculator.py::test_relaxation) that is unrelated to pandas:UnitCellFiltermoved fromase.constraintstoase.filtersin recent ase releases, so it fails onmasterwith any pandas version.test_preparedata,test_linearfit,test_pyacefit,test_activelearning,test_multispecies_pyacefit) — 37 passed.License Agreement
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