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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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Perf & correctness fixes: RMSD warp-shuffle, TFD precision, eigensolver persistence, similarity cache, BFGS sign fix, fused Butina sync reduction#177
mooreneural wants to merge 4 commits into
NVIDIA-Digital-Bio:mainfrom
mooreneural:nvMolKit

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