ReactionMechanismGenerator RMG-Py issues

ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

http://reactionmechanismgenerator.github.io/RMG-Py/

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issues

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Fix Conda build workflow

#2737 ssun30 opened 5 days ago
3
Centralize documentation for developers

#2736 jonwzheng opened 5 days ago
0
Port Optional RMS Changes into Ongoing SciPy CLAR Implementation

#2735 JacksonBurns closed 1 week ago
1
Draw Hydrogen bonds (again)

#2734 rwest closed 6 days ago
1
Pr 2698

#2733 bjkreitz closed 1 week ago
2
Github Actions: upgrade artifact actions from v3 to v4

#2732 rwest opened 1 week ago
0
Next Generation RMG Ideas (previously from Wiki)

#2731 jonwzheng opened 2 weeks ago
0
Juliaup interferes with PATH preventing python-jl from using rmg_env conda environment.

#2730 djlucey opened 2 weeks ago
2
Fix library reaction barrier heights for linear scaling

#2729 sevyharris closed 6 days ago
4
Collision rate violation detected in reverse direction for irreversible reaction

#2728 PoojaNem opened 2 weeks ago
0
Add surface mechanisms to flux diagram tool

#2727 sevyharris opened 2 weeks ago
1
Barrier heights not fixed for linear scaling of libraries

#2726 sevyharris opened 3 weeks ago
0
Problem with Singlet_Carbene_Intra_Disproportionation

#2725 JLans opened 4 weeks ago
4
Changed Dockerfile to use Miniforge3

#2724 ssun30 closed 1 month ago
1
Deprecate the nomkl mutex metapackage

#2723 ssun30 closed 1 month ago
1
Could not solve environment on Linux due to the removal of the `defaults` channel from `environment.yml`

#2722 ssun30 closed 1 month ago
5
bug installing RMG on M3 chip following step by step instructions.

#2721 tripash30 opened 1 month ago
5
Pathflux diagram

#2720 PoojaNem closed 1 month ago
4
update user and developer installation instructions to point towards miniforge

#2719 JacksonBurns closed 1 month ago
3
Change CI to use Miniforge3 instead of Mambaforge

#2718 ssun30 closed 1 month ago
7
Check for adsorbates in resonance structure generation

#2717 bjkreitz closed 1 week ago
12
Creation of surface species with charge separation more than one atom apart.

#2716 kirkbadger18 opened 2 months ago
2
Draw Radicals on Groups

#2715 mjohnson541 opened 2 months ago
1
An AssertionError on Saving current model core to Chemkin file

#2714 Academics32 opened 2 months ago
2
DatabaseError with Thermo Parameters for F

#2713 studies9 opened 2 months ago
9
Remove `default` Channel from `environment.yml`

#2712 mjohnson541 closed 2 months ago
5
Parse RS2C (CASPT2) energy in Molpro

#2711 alongd closed 2 months ago
3
Process monoatomic molecules in Arkane's Orca ESS adapter

#2709 alongd closed 2 months ago
4
RMG Improvement Proposal [RIP]: Make `RMG-database` a SQL Database [COMMENTS WELCOME!]

#2708 JacksonBurns opened 3 months ago
4
[Docs] Update docs website with GitHub wiki info

#2707 jonwzheng closed 2 weeks ago
5
Vd w bonds

#2706 bjkreitz opened 3 months ago
3
[Docs] Add CONTRIBUTING file with contributor guidelines

#2705 jonwzheng opened 3 months ago
5
[Docs] Update outdated info on website FAQ

#2704 jonwzheng closed 3 months ago
8
[Docs] Update outdated docs, wiki, and contributor guidelines

#2703 jonwzheng opened 3 months ago
10
Restrict pyrms to <2

#2702 mjohnson541 closed 3 months ago
1
Improve SMILES translation for surface adsorbates

#2701 rwest opened 3 months ago
5
Add and improve to_cantera methods for conversion to in-memory Cantera objects

#2700 rwest opened 3 months ago
6
Better drawing of poly-dentate adsorbates (with more than one surface site)

#2698 rwest closed 1 week ago
16
Model Resurrection has failed

#2697 NellyMitnik opened 4 months ago
0
[Python 3.9] Improve isodesmic and add element balance constraints

#2695 JacksonBurns closed 3 months ago
10
[Python 3.9] Clar SciPy Re-implementation, `pythoncall` Debugging, Optional RMS

#2694 JacksonBurns opened 4 months ago
23
Draw reversible arrow if reaction is reversible

#2693 sevyharris closed 4 months ago
7
Need to fix PDep SA units in Arkane

#2692 alongd opened 4 months ago
0
Allow scratch dir as input for arkane symmetry calculation

#2691 hwpang closed 4 months ago
1
UnboundLocalError: local variable 'optical_isomers' referenced before assignment

#2690 wanufey closed 2 weeks ago
2
Pdep spin conservation

#2688 donerancl opened 5 months ago
15
[Python 3.9] Overhaul RMG-RMS Python-Julia dependencies (`juliaup` and `pythoncall`), Add Tests for Arkane Network Algorithms

#2687 JacksonBurns opened 5 months ago
48
[Documentation] FAQ, Contributing Guidelines, Wiki

#2686 JacksonBurns opened 5 months ago
4
RMG fails to generate reactions for fragments when > 1 processes are used

#2685 donerancl opened 5 months ago
1
RMG Improvement Proposal [RIP]: Make `ReactionMechanismSimulator.jl` Optional [COMMENTS WELCOME!]

#2684 JacksonBurns opened 5 months ago
10