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build: replace openbabel-wheel with openbabel #1882

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build: replace openbabel-wheel with openbabel #1882

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build: replace openbabel-wheel with openbabel
njzjz-bot May 27, 2026
96556be
build: preserve Python 3.9 Open Babel support
njzjz-bot Aug 29, 2026
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@ dependencies = [
'dargs>=0.4.0',
'h5py',
'pymatgen-analysis-defects',
'openbabel-wheel',
'openbabel>=3.2.0',

@njzjz-bot njzjz-bot Aug 10, 2026 •
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[Blocking] openbabel==3.2.0 requires Python >=3.10, while this project still declares requires-python = ">=3.9". The Python 3.9 CI job explicitly reports that dpgen[test] is unsatisfiable, and the 3.12 job is then cancelled by fail-fast. A minimal compatibility fix is to retain the wheel package on 3.9 and use the upstream package on 3.10+:

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'openbabel>=3.2.0',
"openbabel-wheel; python_version < '3.10'",
"openbabel>=3.2.0; python_version >= '3.10'",

If the intent is to raise DP-GEN's minimum Python version to 3.10, that should be a separate breaking change with synchronized CI, metadata, and documentation.

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'packaging',
]
requires-python = ">=3.9"
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