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Perf & correctness fixes: RMSD warp-shuffle, TFD precision, eigensolver persistence, similarity cache, BFGS sign fix, fused Butina sync reduction #177

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Fix clang-format and ruff format violations from previous commit

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Perf & correctness fixes: RMSD warp-shuffle, TFD precision, eigensolver persistence, similarity cache, BFGS sign fix, fused Butina sync reduction #177

Fix clang-format and ruff format violations from previous commit
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