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Pull requests: ReactionMechanismGenerator/RMG-Py

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Pull requests list

Check for adsorbates in resonance structure generation Complexity: Low Module: Resonance Topic: Catalysis
#2717 opened Sep 23, 2024 by bjkreitz Loading…
1
@bjkreitz
12
Draw Radicals on Groups
#2715 opened Sep 16, 2024 by mjohnson541 Loading…
[Docs] Update docs website with GitHub wiki info
#2707 opened Aug 12, 2024 by jonwzheng • Draft
3
Vd w bonds Complexity: Medium Status: WIP This is currently work-in-progress Topic: Catalysis
#2706 opened Aug 7, 2024 by bjkreitz • Draft
@bjkreitz
1
[Docs] Add CONTRIBUTING file with contributor guidelines
#2705 opened Aug 6, 2024 by jonwzheng • Draft
4
[Docs] Update outdated docs, wiki, and contributor guidelines
#2703 opened Aug 6, 2024 by jonwzheng • Draft
2 of 3 tasks
6
Improve SMILES translation for surface adsorbates Topic: Catalysis
#2701 opened Aug 2, 2024 by rwest • Draft
4
Add and improve to_cantera methods for conversion to in-memory Cantera objects
#2700 opened Aug 2, 2024 by rwest Loading…
2
Better drawing of poly-dentate adsorbates (with more than one surface site) Topic: Catalysis
#2698 opened Jul 30, 2024 by rwest Loading…
13
[Python 3.9] Reimplement Clar Optimization with Scipy MILP
#2694 opened Jul 24, 2024 by JacksonBurns • Draft
@xiaoruiDong
15
Pdep spin conservation
#2688 opened Jun 27, 2024 by donerancl • Draft
15
[Python 3.9] Overhaul RMG-RMS Python-Julia dependencies (juliaup and pythoncall), Add Tests for Arkane Network Algorithms
#2687 opened Jun 27, 2024 by JacksonBurns • Draft
51
Improve how large molecules are automatically cut during mechanism generation
#2660 opened May 14, 2024 by donerancl Loading…
32
Coverage-dependent thermochemistry for catalysis
#2646 opened Apr 1, 2024 by 12Chao Loading…
4
Fixing conda binary build via optional RMS install (dependent on #2631)
#2641 opened Mar 22, 2024 by JacksonBurns Loading…
@JacksonBurns
20
Avoid Unnecessary Julia Operations + Optional RMS Installation
#2631 opened Mar 11, 2024 by JacksonBurns Loading…
1
@JacksonBurns
48
Add libxrender1 as a system-level dependency in Unix-based installation instructions
#2620 opened Mar 1, 2024 by ntietje1 Loading…
15
Make surface molecules from smiles using Argon workaround Topic: Catalysis
#2607 opened Feb 7, 2024 by sevyharris Loading…
1
@sevyharris
7
Added a species constraint for the max number of rings fused together
#2606 opened Feb 7, 2024 by alongd Loading…
7
Reconciling Electrochem Branch with main
#2598 opened Feb 1, 2024 by JacksonBurns Loading…
@JacksonBurns
24
Add to_cantera_kinetics for SurfaceArrhenius and StickingCoefficient kinetics classes
#2597 opened Jan 29, 2024 by sevyharris Loading…
1
@sevyharris
5
correct surface_site_density input attribute typo Complexity: Low
#2532 opened Aug 21, 2023 by sevyharris Loading…
1
8
adding resonance for adsorbates Complexity: Medium Topic: Catalysis
#2511 opened Jul 31, 2023 by bjkreitz Loading…
@alongd @bjkreitz
45
Allow disabling of RMS yaml writer for speedup
#2508 opened Jul 26, 2023 by ChrisBNEU Loading…
1
21
Create YAML file outputs in RMG for use in Cantera stale stale issue/PR as determined by actions bot
#2321 opened Jul 13, 2022 by Nora-Khalil • Draft
@Nora-Khalil
32
ProTip! no:milestone will show everything without a milestone.