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Pull requests: ReactionMechanismGenerator/RMG-Py

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Pull requests list

Use rdkit for SSSR and RCs (bug fix + Python upgrade)
#2796 opened May 25, 2025 by JacksonBurns • Draft
2
Remove incorrectly calculated and applied energy_correction from pdep.py
#2791 opened May 13, 2025 by donerancl Loading…
8
Parse CCSD(T)_L energy from Psi4
#2790 opened May 9, 2025 by alongd Loading…
Update comment parser for autogen trees Status: Ready for Review PR is complete and ready to be reviewed
#2787 opened Apr 24, 2025 by sevyharris Loading…
@sevyharris
10
Add handling for dissociative desorption reactions to flux pair generation
#2783 opened Apr 10, 2025 by sevyharris Loading…
1
2
Modifying input.py in Arkane so it can read network.py files that hav…
#2778 opened Apr 3, 2025 by Nora-Khalil Loading…
1
Add yaml writer test to compare yaml file generated by RMG and the ya…
#2770 opened Mar 3, 2025 by LekiaAnonim Loading…
3
Arkane: add check for iop(2/9=2000) in Gaussian load geometry stale stale issue/PR as determined by actions bot
#2758 opened Feb 7, 2025 by sevyharris Loading…
1
3
update cantera version to remove need for x86 emulation on arm mac
#2751 opened Jan 22, 2025 by JacksonBurns Loading…
1
4
Python 3.9
#2741 opened Dec 3, 2024 by JacksonBurns Loading…
3
80
Add surface mechanisms to flux diagram tool
#2727 opened Nov 8, 2024 by sevyharris Loading…
4
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
Improve SMILES translation for surface adsorbates stale stale issue/PR as determined by actions bot Topic: Catalysis
#2701 opened Aug 2, 2024 by rwest • Draft
7
Pdep spin conservation stale stale issue/PR as determined by actions bot
#2688 opened Jun 27, 2024 by donerancl • Draft
16
Improve how large molecules are automatically cut during mechanism generation stale stale issue/PR as determined by actions bot
#2660 opened May 14, 2024 by donerancl Loading…
53
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
14
Add initial species in core before seed mechanism
#2382 opened Mar 2, 2023 by hwpang Loading…
2
@sevyharris @hwpang
11
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