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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 35 commits intomainReactionMechanismGenerator/ARC:mainfrom

linear_tsReactionMechanismGenerator/ARC:linear_tsCopy head branch name to clipboard

Conversation Commits35 (35)Checks Files changed

Open

Added a `Linear` TS search job adapter#695
alongd wants to merge 35 commits intomainfrom
linear_ts

Commits

Commits on Apr 28, 2026

Remove Julia installation from install_rmg
alongd
committed
Organize teardown in functional and common tests
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Added Claude to .gitignore
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Added a debug message if fragment mapping fails
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Modifications to CI
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Add pytest configuration with parallel execution and test paths
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Added Reaction.is_unimolecular()
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Tests: Reaction.is_unimolecular()
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committed
Added 'linear' to ts_adapters_by_rmg_family
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Added check_ordered_zmats()
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Added linear to JobEnum
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Added the Linear TS search job adapter and related utils
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Tests: Linear TS Job Adapter and utils
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Added order_xyz_by_atom_map to converter
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Added update_zmat_by_xyz() to zmat
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Use the round_to arg in common get_angle_in_180_range()
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committed
Add atom_order and anchors arguments to xyz_to_zmat()
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Added converter order_mol_by_atom_map()
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Added zmat find_smart_anchors()
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Updated the ts_adapters_by_rmg_family dict
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Tests: call self.job_3.execute() in OB tests
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Preserve radical sites when perceiving mol from xyz with an existing mol
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Added an iPY notebook to showcase the linear adapter
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Docs: Added descriptions of TS search methods implemented in ARC
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Added split_entries() to family
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Minor: Style modifications
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Tests: Added family tests
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Implement ts_adapters_for_unknown_unimolecular() in Scheduler
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Added economic_generation to conformers
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Tests: economic conformer generation
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Use economic_generation in scissors
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Minor: Added exist_ok to project directory os.makedirs in main
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Tests: Extended perception test
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cache ReactionFamily instances and groups.py reads per process
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Type hints leftover fixes
alongd
committed

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