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Pull requests: ReactionMechanismGenerator/RMG-Py

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23 Open 1,514 Closed
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Pull requests list

Fix drawing errors for charged species by moving to rdkit geometry generation
#2838 opened Jul 24, 2025 by kirkbadger18 Loading…
5
Merging Anna's changes from 'Pdep spin 39' to the main RMG branch
#2837 opened Jul 23, 2025 by akshatzalte • Draft
9
Fix E0 energy_correction in pressure dependence calculations.
#2835 opened Jul 18, 2025 by rwest Loading…
2
Add environment validation and error handling to RMS installation script
#2828 opened Jul 11, 2025 by ssun30 Loading…
9
More helpful debugging for PDep networks, and option to always generatePESDiagrams.
#2825 opened Jul 9, 2025 by rwest Loading…
11
Fix broken examples
#2824 opened Jul 8, 2025 by jonwzheng • Draft
32 of 38 tasks
8
Selective Solvation Corrections
#2818 opened Jul 1, 2025 by ssun30 • Draft
4 tasks
4
Update Jupyter notebooks and associated codebase [RMG-Py]
#2815 opened Jun 30, 2025 by jonwzheng Loading…
12 of 13 tasks
11
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…
9
Yaml writer addition
#2800 opened May 30, 2025 by rwest • Draft
8
Add T-Dependent and ML Options for Solvation Corrections
#2798 opened May 28, 2025 by BonhyeokKoo • Draft
1
Use rdkit for SSSR and RCs (bug fix + Python upgrade)
#2796 opened May 25, 2025 by JacksonBurns • Draft
1
@jonwzheng
12
Parse CCSD(T)_L energy from Psi4
#2790 opened May 9, 2025 by alongd Loading…
Add handling for dissociative desorption reactions to flux pair generation
#2783 opened Apr 10, 2025 by sevyharris Loading…
1
4
Modifying input.py in Arkane so it can read network.py files that hav… stale stale issue/PR as determined by actions bot
#2778 opened Apr 3, 2025 by Nora-Khalil Loading…
2
Arkane: add check for iop(2/9=2000) in Gaussian load geometry
#2758 opened Feb 7, 2025 by sevyharris Loading…
1
4
Update to cantera 3.x
#2751 opened Jan 22, 2025 by JacksonBurns • Draft
1
@JacksonBurns @KnathanM
5
Add surface mechanisms to flux diagram tool
#2727 opened Nov 8, 2024 by sevyharris Loading…
5
Vd w bonds Complexity: Medium Status: WIP This is currently work-in-progress Topic: Catalysis
#2706 opened Aug 7, 2024 by bjkreitz • Draft
@bjkreitz
6
Coverage-dependent thermochemistry for catalysis
#2646 opened Apr 1, 2024 by 12Chao Loading…
@rwest
5
Make surface molecules from smiles using Argon workaround Status: Ready for Review PR is complete and ready to be reviewed Topic: Catalysis
#2607 opened Feb 7, 2024 by sevyharris Loading…
1
@sevyharris
10
correct surface_site_density input attribute typo Status: WIP This is currently work-in-progress
#2532 opened Aug 21, 2023 by sevyharris Loading…
1
15
Add initial species in core before seed mechanism
#2382 opened Mar 2, 2023 by hwpang Loading…
2
@sevyharris @hwpang
11
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