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Pull requests: ReactionMechanismGenerator/ARC
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Stop a short method-type marker from matching inside an unrelated method name
#1050
opened Sep 8, 2026 by
alongd
Member
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Report a requested atom map that yields no Linear TS guess
#1046
opened Sep 7, 2026 by
kfir4444
Collaborator
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2/2
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Let the Linear TS adapter generate guesses for requested atom maps
#1044
opened Sep 7, 2026 by
kfir4444
Collaborator
•
1/2
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Correct the G4 harmonic frequency scale factor to 0.9992
#1039
opened Sep 2, 2026 by
alongd
Member
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Let a pinned reaction family determine which families are loaded
#1038
opened Sep 1, 2026 by
calvinp0
Member
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Place the retro-ene migrating H on the recipe acceptor
#1036
opened Aug 31, 2026 by
calvinp0
Member
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Seed a bridging hydrogen's TS distances from measured data
#1035
opened Aug 31, 2026 by
calvinp0
Member
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Seed H-abstraction TS reactive-core bonds per element
#1034
opened Aug 31, 2026 by
calvinp0
Member
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Give each test its own scratch directory and each TestScheduler test its own fixtures
Module Functional
#1028
opened Aug 27, 2026 by
calvinp0
Member
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pipe: carry rotor scan resolution through the task payload
#1027
opened Aug 26, 2026 by
alongd
Member
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Resolve H_Abstraction well ordering per product dict; skip linear-segment torsions
Module: Mapping
Module: Species
#1020
opened Aug 23, 2026 by
calvinp0
Member
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ci: request a Copilot review once CI first passes on a PR to main
#1016
opened Aug 22, 2026 by
alongd
Member
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Restore live conformer jobs by name on restart, not the fossil 'conformer{i}'
Module: Scheduler
#1015
opened Aug 22, 2026 by
alongd
Member
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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
calvinp0
Member
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Report the two RDKit failures ARC currently swallows
Module: Conformers
Module: Converter
#1013
opened Aug 22, 2026 by
calvinp0
Member
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Run the TS E0 check for reactions with a monoatomic participant
Module: Scheduler
#1012
opened Aug 22, 2026 by
calvinp0
Member
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Stop the charge filtration heuristics keying on sorting_label
#1011
opened Aug 22, 2026 by
calvinp0
Member
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Clear the TS energy cache and checkfile when switching to the next TS guess
Module: Scheduler
#1010
opened Aug 22, 2026 by
calvinp0
Member
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Apply the capped memory overhead to a job that requests exactly the cap
#1007
opened Aug 22, 2026 by
calvinp0
Member
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Repair the Gaussian ESS troubleshooting ladder and route construction
Module: Scheduler
Module: trsh
Troubleshooting
#1006
opened Aug 22, 2026 by
calvinp0
Member
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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
alongd
Member
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Make TS adapter spawning degrade gracefully instead of silently or fatally
Module: Scheduler
#996
opened Aug 18, 2026 by
alongd
Member
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Make the molecular graph's edge and cycle order independent of the hash seed
#992
opened Aug 17, 2026 by
calvinp0
Member
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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
calvinp0
Member
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Make queue-executed ASE (UMA/fairchem) jobs runnable on a cluster
Module: Scheduler
#985
opened Aug 15, 2026 by
alongd
Member
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