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Pull requests: ReactionMechanismGenerator/RMG-Py

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Pull requests list

Fix regression tests attempt 2: Work around failed conda activation in regression test
#2944 opened May 6, 2026 by sevyharris Contributor Loading…
iter_item_cap passed to make_tree_nodes even if cascade algo isn't used
#2941 opened May 5, 2026 by Nora-Khalil Contributor Loading…
Miscellaneous changes, mostly quieting warnings in the unit test logs, with a change to Arkane output
#2940 opened May 4, 2026 by rwest Member Loading…
7
Add SIDT adsorption correction predictors
#2939 opened May 1, 2026 by mjohnson541 Contributor Loading…
5
Claude.md
#2938 opened Apr 30, 2026 by rwest Member Loading…
3
Implement sensitivity for SurfaceReactor
#2935 opened Apr 28, 2026 by sevyharris Contributor Loading…
37
Uncertainty Part 4: Load correlations for surfaceThermoPt111 library and adsorption tree
#2934 opened Apr 24, 2026 by sevyharris Contributor Loading…
1 of 6 tasks
2
Uncertainty Part 1.5: Adding in quadrature
#2933 opened Apr 23, 2026 by sevyharris Contributor Loading…
1 task done
27
Uncertainty Part 3: Export Covariance Matrices
#2932 opened Apr 23, 2026 by sevyharris Contributor Loading…
1 of 2 tasks
2
Version 4.0.0 Release Candidate 1
#2931 opened Apr 22, 2026 by JacksonBurns Contributor Loading…
1
Update charge for Val5, and N
#2929 opened Apr 17, 2026 by kirkbadger18 Contributor Loading…
25
Uncertainty Part 2: Surface sensitivity
#2928 opened Apr 16, 2026 by sevyharris Contributor Loading…
1 of 2 tasks
6
Improvements to Chemkin file reading/parsing
#2919 opened Apr 8, 2026 by rwest Member Loading…
13
SurfaceArrheniusBM Kinetics
#2894 opened Mar 11, 2026 by sevyharris Contributor Loading…
11
Specify initial core species using external dictionary Complexity: Low Status: Ready for Review PR is complete and ready to be reviewed
#2891 opened Mar 3, 2026 by sevyharris Contributor Loading…
4
Implement writing RMG input files for RMS reactors
#2886 opened Feb 11, 2026 by sevyharris Contributor Loading…
1
4
Modify node regularization in kinetic families.
#2856 opened Nov 13, 2025 by Nora-Khalil Contributor Loading…
12
Add yaml input file support
#2844 opened Aug 20, 2025 by vincthnngyn Loading…
13
Merging Anna's changes from 'Pdep spin 39' to the main RMG branch
#2837 opened Jul 23, 2025 by akshatzalte Contributor • Draft
13
Refactored reaction.py to add get_free_energy_of_non_charge_transfer_reaction for code reuse and circular dependency prevention
#2810 opened Jun 17, 2025 by LekiaAnonim Loading…
20
Yaml writer addition
#2800 opened May 30, 2025 by rwest Member • Draft
34
Modifying input.py in Arkane so it can read network.py files that hav…
#2778 opened Apr 3, 2025 by Nora-Khalil Contributor Loading…
6
Vdw bonds Complexity: Medium Status: WIP This is currently work-in-progress Topic: Catalysis
#2706 opened Aug 7, 2024 by bjkreitz Contributor • Draft
@bjkreitz
18
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