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ReactionMechanismGenerator / ARC Public

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Hydrolysis families and tests#770

Merged

alongd merged 16 commits intomainReactionMechanismGenerator/ARC:mainfrom

hydrolysisReactionMechanismGenerator/ARC:hydrolysisCopy head branch name to clipboard

Jan 5, 2026

Conversation Commits16 (16)Checks Files changed

Merged

Hydrolysis families and tests#770
alongd merged 16 commits intomainfrom
hydrolysis

Commits

Commits on Jan 4, 2026

Minor: type hints changes in converter

alongd
authored and
LeenFahoum
committed
Exclude hidden and underscore files from ARC families list
LeenFahoum
committed
Added different hydrolysis arc families groups
LeenFahoum
committed
Tests: Added tests for arc families groups
LeenFahoum
committed
Added hydrolysis TS guess functionality to heuristics adapter
LeenFahoum
committed
Tests: Added tests for arc families groups
LeenFahoum
committed
Tests: updated test_get_all_families()
LeenFahoum
committed
Update add_atom_to_xyz_using_internal_coords()
LeenFahoum
committed
Tests: Modifications and additions to converter tests
LeenFahoum
committed
Added a function to check if a reaction family is defined
LeenFahoum
committed
Defined the hydrolysis families in ts_adapters_by_rmg_family
LeenFahoum
committed
Enable user to define a reaction family name and check its validity
LeenFahoum
committed
Added atoms electronegativity values YAML file
LeenFahoum
committed
Fix: enforce consistency between solvation method and solvent
LeenFahoum
committed
Added YAML file for hydrolysis reactions parameters
LeenFahoum
committed
Fix TypeError in get_all_families when using a single family name string
LeenFahoum
committed

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