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Atomtype Renaming - #744

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mjohnson541 wants to merge 4 commits into
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atomtype_renaming
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Atomtype Renaming#744
mjohnson541 wants to merge 4 commits into
mainfrom
atomtype_renaming

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@mjohnson541 mjohnson541 commented Aug 19, 2026

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This PR removes element name collisions with atomtype names by renaming:
Ca => Carr
Cs => Css
Cd => Cdb

This allows us to add elements to resolve complex surfaces for catalysis in RMG.

Twin PR with: ReactionMechanismGenerator/RMG-Py#2998

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