Skip to content

Pull requests: ReactionMechanismGenerator/ARC

New pull request New
27 Open 643 Closed
27 Open 643 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Improved the TS NMD & IRC checks
#838 opened Mar 24, 2026 by alongd Loading…
10
Integrate Atomic Simulation Environment (ASE) as a Job Adapter
#836 opened Mar 16, 2026 by kfir4444 Loading…
13
Increase ARC's code coverage statistics. Module Functional
#835 opened Mar 16, 2026 by kfir4444 Loading…
21
Scale factor smd Module: Main
#834 opened Mar 11, 2026 by Lilachn91 Loading…
5
Update installation and running documentation
#827 opened Feb 1, 2026 by ranbenayoun Loading…
18
Reports test durations in CI Module Functional Module: Mapping Module: Processor Module: Species
#824 opened Jan 26, 2026 by calvinp0 • Draft
13
Improves restart and TS guess handling Module Functional Module: Scheduler Module: Species
#823 opened Jan 26, 2026 by calvinp0 Loading…
9
Mutated conformer jobs issue Module: Scheduler
#817 opened Jan 7, 2026 by calvinp0 Loading…
5
Arkane matching method name Module Functional Module: Main
#814 opened Jan 6, 2026 by calvinp0 Loading…
24
CREST Adapter Module: Converter Module Functional Module: Species
#807 opened Nov 27, 2025 by calvinp0 Loading…
96
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 Loading…
4
Added combininig xyz's based on internal coordinates Module: Converter
#799 opened Sep 17, 2025 by kfir4444 Loading…
5
Hydrogen bond structures Module: Converter
#783 opened Mar 6, 2025 by alongd • Draft
1
Support ARCSpecies in to_Rdkit_mol Module: Converter
#782 opened Feb 12, 2025 by kfir4444 Loading…
Define set_rdkit_ring_dihedrals and make test Module: Conformers Module: Converter Module: Plotter
#767 opened Sep 29, 2024 by JintaoWu98 Loading…
11
Small atom mapping debugging Module: Mapping
#740 opened May 6, 2024 by kfir4444 Loading…
4
conformer search with solvation effect Module: Conformers Module: Main Module: Scheduler Module: Species
#737 opened Mar 4, 2024 by JintaoWu98 Loading…
1
Settings update
#734 opened Feb 14, 2024 by calvinp0 Loading…
QChem Adapter & Molpro Updates Module: Converter Module: Local Module: Main Module: Mapping Module: Parser Module: Plotter Module: Scheduler Module: Species Module: trsh Troubleshooting
#712 opened Nov 14, 2023 by calvinp0 Loading…
27
Added a Linear TS search job adapter Module: Converter Module: Mapping Module: Reaction Module: rmgdb Module: Species
#695 opened Aug 21, 2023 by alongd Loading…
20
Avoid using number of processes in confermers job
#693 opened Aug 21, 2023 by NellyMitnik Loading…
Azure server Module: Conformers Module: Converter Module: Main Module: Parser Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting Topic: ESS Electronic Structure Software Topic: Server Type: Code Organization Type: Environment Type: trsh Troubleshooting
#689 opened Jul 30, 2023 by calvinp0 Loading…
@calvinp0 @kfir4444
88
Only process Module: Main Module: Plotter Module: Scheduler Module: Species
#653 opened May 10, 2023 by alongd Loading…
11
Added a function to add backslash before a space Do not merge Module: Main
#541 opened Aug 10, 2022 by MichalKesl Loading…
1
21
ProTip! Filter pull requests by the default branch with base:main.