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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Test whether the SCF reference is the ground state, and act on the answer Module: Main Module: Scheduler Module: Species
#1014 opened Aug 22, 2026 by calvinp0MemberLoading…
4
Report the two RDKit failures ARC currently swallows Module: Conformers Module: Converter
#1013 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Run the TS E0 check for reactions with a monoatomic participant Module: Scheduler
#1012 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Stop the charge filtration heuristics keying on sorting_label
#1011 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Clear the TS energy cache and checkfile when switching to the next TS guess Module: Scheduler
#1010 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Give each TestScheduler test its own scheduler and project directory
#1009 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Give each test class its own scratch directory instead of writing into arc/testing Module Functional
#1008 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Apply the capped memory overhead to a job that requests exactly the cap
#1007 opened Aug 22, 2026 by calvinp0MemberLoading…
2
Repair the Gaussian ESS troubleshooting ladder and route construction Module: Scheduler Module: trsh Troubleshooting
#1006 opened Aug 22, 2026 by calvinp0MemberLoading…
2
perf(reaction): stop generating 3D conformers just to count atoms (59x); allow execute_command to time out Module: Local Module: Scheduler Module: Species
#1003 opened Aug 20, 2026 by alongdMemberLoading…
16
Make remote submission over SSH work, from the host and from the container Module: Main Module: Scheduler Module: SSH Module: trsh Troubleshooting
#1001 opened Aug 19, 2026 by calvinp0MemberLoading…
18
Make TS adapter spawning degrade gracefully instead of silently or fatally Module: Scheduler
#996 opened Aug 18, 2026 by alongdMemberLoading…
9
fix: guard against a None species.thermo in parse_arkane_thermo_output
#995 opened Aug 17, 2026 by alongdMemberLoading…
7
Fix rmg_env_command dropping PYTHONPATH needed for source-tree RMG-Py
#994 opened Aug 17, 2026 by alongdMemberLoading…
4 tasks done
4
Don't crash h_abstraction() on empty product_dicts
#993 opened Aug 17, 2026 by alongdMemberLoading…
1 task done
4
Make the molecular graph's edge and cycle order independent of the hash seed
#992 opened Aug 17, 2026 by calvinp0MemberLoading…
2
Fix TS guess execution times zeroing on restart, relative energies compounding on re-report, and align the TS guess report Module: Scheduler Module: Species
#988 opened Aug 16, 2026 by calvinp0MemberLoading…
3
Make queue-executed ASE (UMA/fairchem) jobs runnable on a cluster Module: Scheduler
#985 opened Aug 15, 2026 by alongdMemberLoading…
10
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
#980 opened Aug 13, 2026 by dependabotBotLoading…
Make the RMG family set configurable via settings, resolved in get_all_families Module: Mapping
#978 opened Aug 13, 2026 by calvinp0Member • 1/3Loading…
2
Support reactions where a species participates more than once (A + A) Module: Processor
#974 opened Aug 12, 2026 by calvinp0Member • 1/2Loading…
2
Preserve args in Level string representation for frequency scaling
#972 opened Aug 12, 2026 by calvinp0MemberLoading…
2
Displace the TS along the normal mode in Cartesian, not mass-weighted, coordinates Module: trsh Troubleshooting
#970 opened Aug 12, 2026 by calvinp0MemberLoading…
3
Fix Molpro parse_geometry: raises on every log, and returned Bohr coordinates
#969 opened Aug 12, 2026 by calvinp0MemberLoading…
2
Fix KeyError on deleted IRC species in save_project_info_file Module: Main Module: Scheduler
#966 opened Aug 12, 2026 by calvinp0MemberLoading…
2
ProTip! What’s not been updated in a month: updated:<2026-07-22.