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ReactionMechanismGenerator / ARC Public

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Added a `Linear` TS search job adapter#695

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alongd wants to merge 16 commits intomainReactionMechanismGenerator/ARC:mainfrom

linear_tsReactionMechanismGenerator/ARC:linear_tsCopy head branch name to clipboard

Conversation Commits16 (16)Checks Files changed

Open

Added a `Linear` TS search job adapter#695
alongd wants to merge 16 commits intomainfrom
linear_ts

Commits

Commits on Dec 31, 2025

Added Reaction.is_unimolecular()
alongd
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Tests: Reaction.is_unimolecular()
alongd
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Added an atom_order arg to xyz_to_zmat()
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Tests: xyz_to_zmat()
alongd
committed
Added 'linear' to ts_adapters_by_rmg_family
alongd
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Added check_ordered_zmats()
alongd
committed
Tests: check_ordered_zmats()
alongd
committed
Added linear to JobEnum
alongd
committed
Added the Linear TS search job adapter
alongd
committed
Tests: Linear TS Job Adapter
alongd
committed
Added order_xyz_by_atom_map to converter
alongd
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Tests: converter order_xyz_by_atom_map()
alongd
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Added update_zmat_by_xyz() to zmat
alongd
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Tests: zmat update_zmat_by_xyz()
alongd
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Tests: added many isomerization families
alongd
committed
f! linear
alongd
committed

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