All pull requests

Pull requests

• Compute every E0 the TS energy check compares in one statmech run

  #1065·calvinp0 opened Oct 1, 2026Member·

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  1

• Compare the IRC bond-list fallback as condensed graphs of reaction, independent of the TS atom order

  #1063·calvinp0 opened Oct 1, 2026Member·

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  1

• Read the CCSD T1 diagnostic from open-shell Molpro output, and keep sp values from the kept sp job

  Module: Scheduler
  #1062·calvinp0 opened Oct 1, 2026Member·

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  1

• Query the queue once per scheduling pass, and record the IDs of jobs just submitted

  Module: Scheduler
  #1061·calvinp0 opened Oct 1, 2026Member·

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  1

• pipe: track same-named concurrent batches; do not pipe sp jobs that reuse the opt output

  Module: Scheduler
  #1060·calvinp0 opened Sep 30, 2026Member·

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  1

• output.yml schema 1.3: export levels, provenance, atom maps, IRC mapping and correction switches

  Module: ConformersModule: MainModule: ProcessorModule: SchedulerModule: Species
  #1059·calvinp0 opened Sep 29, 2026Member·

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  7

• Normalize cluster_soft across job management

  Module: LocalModule: SSHModule: trsh
  #1058·alongd opened Sep 24, 2026Member·

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  37

• Make the rotor symmetry second criterion run at all, and fix its cyclic index

  Module: Species
  #1057·alongd opened Sep 21, 2026Member·

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  2

• Make Graph.get_all_edges() order a function of the graph, not of hash values

  #1056·alongd opened Sep 21, 2026Member·

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  2

• Fix bi-rad singlet composite jobs silently running a restricted reference

  Module: Species
  #1055·alongd opened Sep 13, 2026Member·

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  4

• Stop the rotor bond graph from inventing rings around branched centres

  #1054·alongd opened Sep 13, 2026Member·

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  2

• Ask ORCA for a full rotation: its Scan argument is a point count

  #1052·calvinp0 opened Sep 12, 2026Member·

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  1

• Don't kill the whole run on a monoatomic composite species

  Module: Scheduler
  #1051·alongd opened Sep 12, 2026Member·

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  4

• Stop a short method-type marker from matching inside an unrelated method name

  #1050·alongd opened Sep 8, 2026Member·

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  1

  2

• Report a requested atom map that yields no Linear TS guess

  #1046·kfir4444 opened Sep 7, 2026Collaborator·2/2·

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  1

  8

• Let the Linear TS adapter generate guesses for requested atom maps

  #1044·kfir4444 opened Sep 7, 2026Collaborator·1/2·

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  1

  4

• Correct the G4 frequency scale factor, and pair each composite with the frequency level it prescribes

  Module: Main
  #1039·alongd opened Sep 2, 2026Member·

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  4

• Let a pinned reaction family determine which families are loaded

  #1038·calvinp0 opened Sep 1, 2026Member·

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  6

• Place the retro-ene migrating H on the recipe acceptor

  #1036·calvinp0 opened Aug 31, 2026Member·

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  2

• Seed a bridging hydrogen's TS distances from measured data

  #1035·calvinp0 opened Aug 31, 2026Member·

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  2

• Seed H-abstraction TS reactive-core bonds per element

  #1034·calvinp0 opened Aug 31, 2026Member·

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  2

• Give each test its own scratch directory and each TestScheduler test its own fixtures

  Module Functional
  #1028·calvinp0 opened Aug 27, 2026Member·

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  2

• Resolve H_Abstraction well ordering per product dict; skip linear-segment torsions

  Module: MappingModule: Species
  #1020·calvinp0 opened Aug 23, 2026Member·

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  2

• ci: request a Copilot review once CI first passes on a PR to main

  #1016·alongd opened Aug 22, 2026Member·

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  4

• Report the two RDKit failures ARC currently swallows

  Module: ConformersModule: Converter
  #1013·calvinp0 opened Aug 22, 2026Member·

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  2