All pull requests

Pull requests

• Add an Arkane adapter for ARC's YAML (ASE) output files

  #3024·kfir4444 opened Oct 30, 2026Contributor·

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  2

• Fix uncertainty-analysis crashes on surface and radical species

  #3023·sakim8048 opened Oct 28, 2026·

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  2

• Add tests for Arkane atom corrections of CODATA elements

  #3022·alongd opened Oct 27, 2026Member·

  ·

• Use an inertia tolerance when classifying linear rotors in ORCA/Psi4 parsers

  #3021·Mohit-Ak opened Oct 22, 2026·

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  1

• Eckart: remove cancellation in P(E) and add the missing cos branch

  #3020·sectio-aurea-q opened Oct 21, 2026·

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  1

  1

• Update covdep

  Complexity: MediumTopic: Catalysis
  #3018·bjkreitz opened Oct 19, 2026Contributor·

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  3

• Support rate coefficient units for any reaction order

  #3017·LekiaAnonim opened Oct 9, 2026Contributor·

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  1

• Warnings for the auto database selection feature.

  #3010·rwest opened Sep 14, 2026Member·

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  10

• Diagnose mismatched conformer degrees of freedom, instead of surfacing them as a bare "Singular matrix"

  #3004·alongd opened Aug 25, 2026Member·

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  3

• Isomorphism Improvements

  #2998·mjohnson541 opened Aug 19, 2026Contributor·

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  33

• Use a paired RMG-database worktree when one exists

  #2994·alongd opened Aug 14, 2026Member·

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  4

• Check labels Isomorphism Option

  #2993·mjohnson541 opened Aug 10, 2026Contributor·

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  4

• Reject zero rate coefficients and improve collision limit checks

  #2992·calvinp0 opened Jul 30, 2026Member·

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  21

• fix(arkane): make PDep sensitivity meaningful for ILT-based path reactions

  #2990·alongd opened Jul 28, 2026Member·

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• Make Regression Tests Pass by Default

  #2983·JacksonBurns opened Jun 22, 2026Contributor·

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• Require atom style objects to have the same labels to match

  #2982·mjohnson541 opened Jun 10, 2026Contributor·

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  3

• Implement UQ using rank

  #2970·sevyharris opened May 30, 2026Contributor·1 of 3 tasks·

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  1

• UQ merge new formulation into original assign_parameter_uncertainties

  #2969·sevyharris opened May 29, 2026Contributor·1 of 2 tasks·

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• Update extract_source_from_comments to grab library object in addition to library name

  Status: Ready for Review
  #2963·sevyharris opened May 27, 2026Contributor·1 task done·

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  30

• Modifications to Arrhenius BM's get_w0() to enable halocarbene_recombination_double retraining

  #2950·Nora-Khalil opened May 13, 2026Contributor·

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  9

• Generate_tree to run on families with own_reverse==True but no defined reverseMap in groups.py

  #2946·Nora-Khalil opened May 11, 2026Contributor·

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  5

• Add yaml input file support

  #2844·vincthnngyn opened Aug 20, 2025·

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  15