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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Migrating ARC to Python 14 Module: Conformers Module: Converter Module: Local Module: Main Module: Mapping Module: Plotter Module: Processor Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting
#867 opened Apr 11, 2026 by alongd Member • Draft
22
Invalid orbital range bug Module: Scheduler Module: SSH Module: trsh Troubleshooting
#865 opened Apr 10, 2026 by calvinp0 Member Loading…
22
Decouple TS Scheduler Check Module: Scheduler
#864 opened Apr 10, 2026 by calvinp0 Member • Draft
12
Add ruff linting
#860 opened Apr 8, 2026 by alongd Member Loading…
7
Added the RitS TS search adapter
#859 opened Apr 8, 2026 by alongd Member Loading…
17
Add Claude Code GitHub Workflow
#857 opened Apr 7, 2026 by calvinp0 Member • Draft
1
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
Graph provenance Module: Main Module: Plotter Module: Scheduler Module: Species
#841 opened Mar 28, 2026 by calvinp0 Member Loading…
28
Several more atom mapping improvements Module: Mapping Module: Species
#839 opened Mar 26, 2026 by kfir4444 Collaborator Loading…
2
Integrate Atomic Simulation Environment (ASE) as a Job Adapter
#836 opened Mar 16, 2026 by kfir4444 Collaborator Loading…
13
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: Scheduler Module: Species Module: trsh Troubleshooting
#807 opened Nov 27, 2025 by calvinp0 Member Loading…
99
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
conformer search with solvation effect Module: Conformers Module: Main Module: Scheduler Module: Species
#737 opened Mar 4, 2024 by JintaoWu98 Member Loading…
1
Settings update
#734 opened Feb 14, 2024 by calvinp0 Member Loading…
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