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ReactionMechanismGenerator / ARC Public

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Optimize conformer comparison algorithm#765

Merged

alongd merged 3 commits intomainReactionMechanismGenerator/ARC:mainfrom compare_confs_optReactionMechanismGenerator/ARC:compare_confs_optCopy head branch name to clipboard

Sep 2, 2024

+69-9

Conversation Commits3 (3)Checks Files changed

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Commits on Sep 1, 2024

Define compare_confs_fl as a cheaper preprocess for compare_confs
JintaoWu98
committed
Modify compare_confs for different cases
JintaoWu98
committed
Modify the conformer comparison logic for efficiency
JintaoWu98
committed

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