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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Check for adsorbates in resonance structure generation

#2717 bjkreitz opened 5 days ago
8
Creation of surface species with charge separation more than one atom apart.

#2716 kirkbadger18 opened 1 week ago
2
Draw Radicals on Groups

#2715 mjohnson541 opened 1 week ago
0
An AssertionError on Saving current model core to Chemkin file

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

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

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

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

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

#2708 JacksonBurns opened 1 month ago
4
[Docs] Update docs website with GitHub wiki info

#2707 jonwzheng opened 1 month ago
3
Vd w bonds

#2706 bjkreitz opened 1 month ago
1
[Docs] Add CONTRIBUTING file with contributor guidelines

#2705 jonwzheng opened 1 month ago
3
[Docs] Update outdated info on website FAQ

#2704 jonwzheng closed 1 month ago
8
[Docs] Update outdated docs, wiki, and contributor guidelines

#2703 jonwzheng opened 1 month ago
6
Restrict pyrms to <2

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

#2701 rwest opened 1 month ago
4
Add and improve to_cantera methods for conversion to in-memory Cantera objects

#2700 rwest opened 1 month ago
1
Better drawing of poly-dentate adsorbates (with more than one surface site)

#2698 rwest opened 2 months ago
12
Model Resurrection has failed

#2697 NellyMitnik opened 2 months ago
0
[Python 3.9] Improve isodesmic and add element balance constraints

#2695 JacksonBurns closed 1 month ago
10
[Python 3.9] Reimplement Clar Optimization with Scipy MILP

#2694 JacksonBurns opened 2 months ago
6
Draw reversible arrow if reaction is reversible

#2693 sevyharris closed 2 months ago
7
Need to fix PDep SA units in Arkane

#2692 alongd opened 2 months ago
0
Allow scratch dir as input for arkane symmetry calculation

#2691 hwpang closed 2 months ago
1
UnboundLocalError: local variable 'optical_isomers' referenced before assignment

#2690 wanufey opened 2 months ago
1
Pdep spin conservation

#2688 donerancl opened 3 months ago
15
[Python 3.9] Overhaul RMG-RMS Python-Julia dependencies (`juliaup` and `pythoncall`), Add Tests for Arkane Network Algorithms

#2687 JacksonBurns opened 3 months ago
47
[Documentation] FAQ, Contributing Guidelines, Wiki

#2686 JacksonBurns opened 3 months ago
2
RMG fails to generate reactions for fragments when > 1 processes are used

#2685 donerancl opened 3 months ago
1
RMG Improvement Proposal [RIP]: Make `ReactionMechanismSimulator.jl` Optional [COMMENTS WELCOME!]

#2684 JacksonBurns opened 3 months ago
10
Plain `Exception` Raised when calling `mergemodels.py`

#2683 OJ-0908 closed 3 months ago
3
Fix Failing Joback Method Unit Test

#2682 JacksonBurns closed 3 months ago
6
switch `rmg::pyrdl` to `conda-forge::ringdecomposerlib-python`

#2681 JacksonBurns closed 3 months ago
1
switch `rmg::lpsolve55` to `conda-forge::lpsolve55` channel

#2680 JacksonBurns closed 3 months ago
3
fake PR to run coverage & tests

#2679 ntietje1 closed 2 months ago
2
`muq` to be updated for Python 3.11+

#2678 jonwzheng closed 3 months ago
3
Cannot import Cython packages when using Docker container in Charliecloud

#2677 cassguff closed 2 weeks ago
2
We should replace cantera.Species.fromCti() calls with cantera.Species.from_yaml() calls

#2676 rwest opened 3 months ago
3
Fake PR to help diagnose minimal_surface regression test failures

#2675 sevyharris opened 3 months ago
1
Patch `minimal_surface` Regression Test

#2674 JacksonBurns closed 1 week ago
14
fix species_to_dict function to use correct parameter as reaction species

#2673 ntietje1 closed 3 months ago
1
How to calculate 1. Abraham LSER to estimate thermochemistry at 298 K and 2. Group additivity method for solute descriptor estimation

#2672 tmcf22 closed 3 months ago
3
Switch `muq`, `lpsolve55`, and `RingDecomposerLib` from `rmg` to `conda-forge`

#2671 jonwzheng closed 3 months ago
19
fix typos

#2670 KnathanM closed 1 month ago
6
github actions CI maintainence

#2669 JacksonBurns closed 3 months ago
3
Trouble loading libtbb.dylib in Julia when installing diffeqpy

#2668 rwest closed 3 months ago
1
Garbage Commit to Trigger CI (see #2663)

#2667 JacksonBurns closed 3 months ago
8
Encountered an Error When Using Arkane to Calculate Reaction Rates Based on Gaussian Output Files

#2666 OJ-0908 closed 4 months ago
4
Error message when generating mechanism

#2665 DiegoGuajardoP closed 4 months ago
1
`arkane` unable to infer molecular weights with pdep

#2664 liqiang4567 opened 4 months ago
11