Fix grid alignment padding mismatch with gpu4pyscf#63
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awvwgk merged 3 commits intoMay 9, 2026
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Set grids.alignment=1 in _build_grids_unsorted to prevent PySCF/gpu4pyscf from appending zero-weight padding points that cause size mismatches in Skala's feature generation pipeline. - Force alignment=1 in _build_grids_unsorted with debug log when overriding - Add ValueError check in generate_features when grid sizes don't match - Add negative test confirming ValueError fires without the fix Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Set grids.alignment=1 in _build_grids_unsorted to prevent PySCF/gpu4pyscf from appending zero-weight padding points that cause size mismatches in Skala's feature generation pipeline.