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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Report per-run cost metrics in output.yml Module: Main Module: Scheduler
#945 opened Aug 2, 2026 by calvinp0 Member • 2/2 • Draft
Don't emit NaN coordinates for a collinear zmat reference
#944 opened Aug 2, 2026 by calvinp0 Member Loading…
4
Troubleshoot the opt job that failed, not the highest-numbered one Module: Scheduler
#943 opened Aug 2, 2026 by calvinp0 Member • 4/4 Loading…
3
Only let a geometry-determining job reject a TS guess Module: Scheduler
#941 opened Aug 2, 2026 by calvinp0 Member • 3/4 Loading…
4
Stop conflating a TS guess's identity with its position in a list Module: Scheduler Module: Species
#940 opened Aug 2, 2026 by calvinp0 Member • 2/4 Loading…
2
Enforce the IRC check — reject a TS whose IRC endpoints do not match the wells Module: Scheduler
#938 opened Aug 2, 2026 by calvinp0 Member • 2/2 Loading…
2
Make the IRC verdict meaningful, and never publish a rate silently from an IRC-invalid TS Module: Plotter Module: Processor
#937 opened Aug 2, 2026 by calvinp0 Member • 1/2 Loading…
4
Bump the third-party-actions group across 1 directory with 4 updates dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#936 opened Jul 31, 2026 by dependabot Bot Loading…
Fix mapping reverse discovery Module: Mapping
#935 opened Jul 29, 2026 by calvinp0 Member • Draft
1
Report piped species as converged when their sp/freq jobs succeed Module: Scheduler
#934 opened Jul 29, 2026 by calvinp0 Member Loading…
4
Ring puckering conformer search (WIP) Module: Conformers
#932 opened Jul 28, 2026 by alongd Member Loading…
8 tasks
Julia Docker Fix And UX Improvements
#931 opened Jul 28, 2026 by calvinp0 Member Loading…
3
ND scans: rebased on main, with finalization-crash and pipe_planner fixes Module: Plotter Module: Scheduler
#930 opened Jul 28, 2026 by alongd Member Loading…
3 tasks
2
Fix orca ess status Module: trsh Troubleshooting
#928 opened Jul 27, 2026 by calvinp0 Member Loading…
2
Fix conformer search correctness bugs and speed up hot pure-Python paths Module: Conformers Module: Converter
#927 opened Jul 27, 2026 by alongd Member Loading…
6
Add a first-class validated input schema for ARC (pydantic, mirroring T3) Module: Main Module: Plotter
#926 opened Jul 26, 2026 by alongd Member Loading…
6
Add PySCF as a local in-core ESS adapter (sp + opt + freq) Module: Local Module: trsh Troubleshooting
#924 opened Jul 26, 2026 by alongd Member Loading…
17
Bump the core-actions group across 1 directory with 3 updates dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#923 opened Jul 24, 2026 by dependabot Bot Loading…
CREST Module: Converter Module: Species
#921 opened Jul 23, 2026 by calvinp0 Member Loading…
7
Export tool-neutral ARC results and parser evidence Module: Scheduler Module: Species
#917 opened Jul 20, 2026 by calvinp0 Member • 1/2 Loading…
20
Fix multiplicity parity validation Module: Species
#914 opened Jul 20, 2026 by calvinp0 Member Loading…
7
Fix NMD crash on un-mappable reactions and OS memory over-allocation trsh
#909 opened Jul 7, 2026 by alongd Member Loading…
4
Optimize Atom Mapping procedure Module: Converter Module: Mapping Module: Processor Module: Species
#906 opened Jun 30, 2026 by kfir4444 Collaborator Loading…
25
Test: broken on remote? Module: Conformers Module: Converter Module: Mapping
#903 opened Jun 21, 2026 by kfir4444 Collaborator • Draft
TCKDB Integration Module: Main Module: Mapping Module: Processor Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting
#890 opened May 14, 2026 by calvinp0 Member Loading…
37
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