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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Make queue-executed ASE (UMA/fairchem) jobs runnable on a cluster
#985 opened Aug 15, 2026 by alongd Member Loading…
4
Gate the reaction family choice on reaction direction and the radical before the label tie-break
#982 opened Aug 13, 2026 by calvinp0 Member • 3/3 Loading…
2
Stop YAML from coercing a bare SMILES like NO into a boolean Module: Species
#981 opened Aug 13, 2026 by alongd Member Loading…
3
build(deps): 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 dependabot Bot Loading…
Make reaction family determination deterministic and honour a pinned family Module: Mapping
#979 opened Aug 13, 2026 by calvinp0 Member • 2/3 Loading…
6
Make the RMG family set configurable via settings, resolved in get_all_families
#978 opened Aug 13, 2026 by calvinp0 Member • 1/3 Loading…
2
Do not discard a TS when the normal mode displacement check cannot be run
#975 opened Aug 12, 2026 by calvinp0 Member • 2/2 • Draft
2
Support reactions where a species participates more than once (A + A) Module: Processor
#974 opened Aug 12, 2026 by calvinp0 Member • 1/2 • Draft
1
Fix guess keyword consistency for restricted TS routes
#973 opened Aug 12, 2026 by calvinp0 Member • Draft
1
Preserve args in Level string representation for frequency scaling
#972 opened Aug 12, 2026 by calvinp0 Member • Draft
1
Displace the TS along the normal mode in Cartesian, not mass-weighted, coordinates
#970 opened Aug 12, 2026 by calvinp0 Member • 3/3 • Draft
2
Fix Molpro parse_geometry: raises on every log, and returned Bohr coordinates
#969 opened Aug 12, 2026 by calvinp0 Member Loading…
2
Skip the TS normal mode displacement analysis when the ESS reports no… Module: trsh Troubleshooting
#968 opened Aug 12, 2026 by calvinp0 Member • 2/3 • Draft
3
Use the frequency log's geometry for the TS normal mode displacement …
#967 opened Aug 12, 2026 by calvinp0 Member • 1/3 • Draft
3
Fix KeyError on deleted IRC species in save_project_info_file Module: Main Module: Scheduler
#966 opened Aug 12, 2026 by calvinp0 Member Loading…
2
Populate final_xyz for monoatomic species given an explicit geometry Module: Species
#965 opened Aug 12, 2026 by calvinp0 Member Loading…
3
Recover ARC thermo when Arkane's thermo-library save fails (A+A reactions) Module: Plotter
#964 opened Aug 12, 2026 by calvinp0 Member Loading…
5
Preserve Level args through the as_dict round-trip Module: Scheduler
#963 opened Aug 12, 2026 by calvinp0 Member Loading…
3
Fix gaussian galloc underallocation Module: trsh Troubleshooting
#960 opened Aug 11, 2026 by calvinp0 Member • Draft
1
Fix species copy graph fidelity Module: Species
#959 opened Aug 10, 2026 by calvinp0 Member • Draft
1
Add a TS bond order check Module: Scheduler Module: Species
#955 opened Aug 10, 2026 by kfir4444 Collaborator • 5/5 Loading…
1
Use Mayer bond orders for the IRC endpoint check Module: Scheduler
#954 opened Aug 10, 2026 by kfir4444 Collaborator • 4/5 Loading…
1
Perceive connectivity from Mayer bond orders (mol_from_dft) Module: Converter
#953 opened Aug 10, 2026 by kfir4444 Collaborator • 3/5 Loading…
2
Print Mayer bond orders in Gaussian jobs
#952 opened Aug 10, 2026 by kfir4444 Collaborator • 2/5 Loading…
1
Parse Mayer bond orders from ESS log files
#951 opened Aug 10, 2026 by kfir4444 Collaborator • 1/5 Loading…
1
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