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ReactionMechanismGenerator
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RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Native YAML writer
#2633
rwest
closed
1 week ago
5
Clean up some code for calculating degeneracy in kinetics codebase
#2632
jonwzheng
closed
7 months ago
6
Avoid Unnecessary Julia Operations + Optional RMS Installation
#2631
JacksonBurns
closed
1 week ago
30
Generating reactions for nitrobenzenes is very slow
#2630
jonwzheng
closed
3 weeks ago
18
GitHub Actions Maintenance
#2628
JacksonBurns
closed
8 months ago
6
Species labeling in the output doesn't work properly
#2627
bjkreitz
closed
4 months ago
3
Updating RMG-Py
#2626
kirkbadger18
closed
5 months ago
6
Replace a few packages maintained by us to their conda-forge version
#2624
xiaoruiDong
closed
9 months ago
2
Reimplement Clar Optimization with Scipy MILP
#2623
xiaoruiDong
closed
4 months ago
5
"ZLIB_1.2.9 not found" Compiling RMS
#2622
12Chao
closed
9 months ago
1
documentation builder bug fixes and general overhaul
#2621
JacksonBurns
closed
9 months ago
4
Add libxrender1 as a system-level dependency in Unix-based installation instructions
#2620
ntietje1
opened
9 months ago
11
Attempt to fix docs building (#2602 part 3)
#2619
jonwzheng
closed
9 months ago
16
Group Structures for Complex Surface Representations
#2618
mjohnson541
closed
8 months ago
5
Reinstalled from source and it is very slow.
#2617
WernerHerzog
closed
8 months ago
4
Species in core is isomorphic to species in the edge
#2616
PoojaNem
closed
5 months ago
3
changed typo from pydas.daspk to pydas.dassl #2070
#2615
Julian-Ufert
closed
9 months ago
1
Modified main.py script to include TROE reactions in the violators log
#2614
PoojaNem
closed
9 months ago
4
Using python-jl for Jupyter Notebook
#2613
calvinp0
closed
5 months ago
2
Remove kinetic group additivity methods from code and documentation
#2612
jonwzheng
closed
9 months ago
12
Change CI to use download-artifact@v4
#2611
JacksonBurns
closed
5 months ago
2
#2602 part 2, Electric Boogaloo
#2610
JacksonBurns
closed
9 months ago
4
Julia restriction
#2609
calvinp0
closed
9 months ago
2
Continuous Integration, Documentation Build, and Dockerfile Fixes
#2608
JacksonBurns
closed
9 months ago
3
Make surface molecules from smiles using Argon workaround
#2607
sevyharris
opened
9 months ago
6
Added a species constraint for the max number of rings fused together
#2606
alongd
opened
9 months ago
7
Removed kinetic group additivity methods are still referenced in codebase
#2605
jonwzheng
closed
9 months ago
2
Issue with species_list: NoneType' object is not iterable (while generating collision_rate_violator log)
#2604
PoojaNem
closed
9 months ago
3
Can't construct surface rmgpy.molecule.Molecule()
#2603
sevyharris
opened
9 months ago
4
fix checkout command for docs building action
#2602
JacksonBurns
closed
9 months ago
2
Add documentation about `speciesCuttingThreshold`
#2601
donerancl
closed
7 months ago
8
Implement rmgpy.tools.canteramodel.py:Cantera.load_model() for surface mechanisms
#2600
sevyharris
closed
7 months ago
0
Change Documentation Build Action to use github-actions bot instead of RMG_dev
#2599
JacksonBurns
closed
9 months ago
2
Electrochemistry! (finally) a.k.a. RMG-electrocat
#2598
JacksonBurns
closed
3 days ago
26
Add to_cantera_kinetics for SurfaceArrhenius and StickingCoefficient kinetics classes
#2597
sevyharris
opened
10 months ago
5
Improve isodesmic and add element balance constraints
#2596
hwpang
closed
4 months ago
16
Change method for loading energies from Gaussian log files to regex search to avoid errors
#2595
donerancl
closed
5 months ago
15
rmgpy.exceptions.KineticsError: Did not find reverse reaction in reaction family H_Abstraction for reaction Cl[Si](Cl)Cl + Cl[SiH]Cl <=> Cl[SiH](Cl)Cl + Cl[Si]Cl.
#2594
yueluo026
closed
10 months ago
1
reactants, products = rxn_string.split('=>')
#2593
REACTION3
closed
7 months ago
11
Error: Model Resurrection has failed
#2592
liqiang4567
closed
7 months ago
3
Warning: Force Constant Matrix Missing Ignoring rotors
#2591
cassguff
closed
10 months ago
2
How do I generate a correct model using rmg?
#2590
liqiang4567
closed
10 months ago
6
Update uncertainty SI when averaging ThermoData
#2589
hwpang
closed
11 months ago
4
convertInputToChemkin.py
#2588
studies9
closed
7 months ago
4
Add keyword "HF=" to parse electronic energy
#2586
JintaoWu98
closed
11 months ago
4
Add Fragment Reattachment Example Notebook
#2585
donerancl
closed
10 months ago
14
Suppressing Julia package warning to avoid freaking out users
#2584
hwpang
closed
11 months ago
1
Change Documentation GHA to use Default Profule instead of RMGDev
#2582
JacksonBurns
closed
9 months ago
0
How to convert chemkin files to kinetics library(without dictionary.txt files)
#2581
liqiang4567
closed
7 months ago
1
RuntimeWarning stops execution when simulating phenyltrichlorosilane
#2580
Filozofafa
closed
1 year ago
7
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