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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Fix: detect SCRF polarization charge error and troubleshoot with nosymm Module: trsh Troubleshooting
#900 opened Jun 16, 2026 by LeenFahoum Contributor Loading…
1
Make adaptive_levels YAML-usable and reaction-consistent Module: Main Module: Scheduler Module: Species
#897 opened Jun 10, 2026 by alongd Member Loading…
7
Added UMA infrastructure
#895 opened Jun 7, 2026 by alongd Member Loading…
TCKDB Integration Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting
#890 opened May 14, 2026 by calvinp0 Member Loading…
31
scripts: harden rmg_kinetics & rmg_thermo
#889 opened May 14, 2026 by alongd Member Loading…
10
Add GoFlow and RitS TS search adapters
#887 opened May 7, 2026 by alongd Member Loading…
51
Update our Jupyter Notebooks
#884 opened May 7, 2026 by alongd Member Loading…
6
Add sp_composite focal-point/CBS single-point protocols examples Module: Converter Module: Main Module: Mapping Module: Plotter Module: Processor Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting
#878 opened Apr 22, 2026 by alongd Member Loading…
15
Add ruff linting
#860 opened Apr 8, 2026 by alongd Member Loading…
7
Refactor ND scan subsystem with adaptive sparse 2D sampling, surface validation, and coupling classification Module: Plotter Module: Scheduler
#855 opened Apr 1, 2026 by alongd Member Loading…
33
Several more atom mapping improvements Module: Mapping Module: Species
#839 opened Mar 26, 2026 by kfir4444 Collaborator Loading…
22
Integrate Atomic Simulation Environment (ASE) as a Job Adapter
#836 opened Mar 16, 2026 by kfir4444 Collaborator Loading…
32
Increase ARC's code coverage statistics. Module Functional
#835 opened Mar 16, 2026 by kfir4444 Collaborator Loading…
21
Update installation and running documentation
#827 opened Feb 1, 2026 by ranbenayoun Contributor Loading…
18
Reports test durations in CI Module Functional Module: Mapping Module: Processor Module: Species
#824 opened Jan 26, 2026 by calvinp0 Member • Draft
13
Improves restart and TS guess handling Module Functional Module: Scheduler Module: Species
#823 opened Jan 26, 2026 by calvinp0 Member Loading…
9
Mutated conformer jobs issue Module: Scheduler
#817 opened Jan 7, 2026 by calvinp0 Member Loading…
5
CREST Adapter Module: Converter Module Functional Module: Main Module: Mapping Module: Scheduler Module: Species Module: trsh Troubleshooting
#807 opened Nov 27, 2025 by calvinp0 Member Loading…
101
Fix duplicate degeneracy multiplication and add training rules to kinetics families
#803 opened Oct 16, 2025 by Copilot AI • Draft
@calvinp0
1
Enable multiprocessing Module: Conformers Module: Scheduler
#801 opened Sep 29, 2025 by calvinp0 Member Loading…
4
Added combininig xyz's based on internal coordinates Module: Converter
#799 opened Sep 17, 2025 by kfir4444 Collaborator Loading…
5
Hydrogen bond structures Module: Converter
#783 opened Mar 6, 2025 by alongd Member • Draft
1
Support ARCSpecies in to_Rdkit_mol Module: Converter
#782 opened Feb 12, 2025 by kfir4444 Collaborator Loading…
Define set_rdkit_ring_dihedrals and make test Module: Conformers Module: Converter Module: Plotter
#767 opened Sep 29, 2024 by JintaoWu98 Member Loading…
11
Small atom mapping debugging Module: Mapping
#740 opened May 6, 2024 by kfir4444 Collaborator Loading…
4
ProTip! What’s not been updated in a month: updated:<2026-05-17.