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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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Plain `Exception` Raised when calling `mergemodels.py`
#2683
OJ-0908
closed
5 months ago
3
Fix Failing Joback Method Unit Test
#2682
JacksonBurns
closed
5 months ago
6
switch `rmg::pyrdl` to `conda-forge::ringdecomposerlib-python`
#2681
JacksonBurns
closed
5 months ago
1
switch `rmg::lpsolve55` to `conda-forge::lpsolve55` channel
#2680
JacksonBurns
closed
5 months ago
3
fake PR to run coverage & tests
#2679
ntietje1
closed
4 months ago
2
`muq` to be updated for Python 3.11+
#2678
jonwzheng
closed
5 months ago
3
Cannot import Cython packages when using Docker container in Charliecloud
#2677
cassguff
closed
2 months ago
2
We should replace cantera.Species.fromCti() calls with cantera.Species.from_yaml() calls
#2676
rwest
closed
1 month ago
3
Fake PR to help diagnose minimal_surface regression test failures
#2675
sevyharris
closed
1 month ago
1
Patch `minimal_surface` Regression Test
#2674
JacksonBurns
closed
2 months ago
14
fix species_to_dict function to use correct parameter as reaction species
#2673
ntietje1
closed
5 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
5 months ago
3
Switch `muq`, `lpsolve55`, and `RingDecomposerLib` from `rmg` to `conda-forge`
#2671
jonwzheng
closed
5 months ago
19
fix typos
#2670
KnathanM
closed
3 months ago
6
github actions CI maintainence
#2669
JacksonBurns
closed
5 months ago
3
Trouble loading libtbb.dylib in Julia when installing diffeqpy
#2668
rwest
closed
5 months ago
1
Garbage Commit to Trigger CI (see #2663)
#2667
JacksonBurns
closed
5 months ago
8
Encountered an Error When Using Arkane to Calculate Reaction Rates Based on Gaussian Output Files
#2666
OJ-0908
closed
6 months ago
4
Error message when generating mechanism
#2665
DiegoGuajardoP
closed
6 months ago
1
`arkane` unable to infer molecular weights with pdep
#2664
liqiang4567
closed
1 month ago
11
Load a kinetic library not in the RMG database
#2663
alongd
closed
5 months ago
18
Send P in SI units to Chebyshev.fit_to_data() when reversing a rate
#2662
alongd
closed
5 months ago
2
Better debugging messages for database errors.
#2661
rwest
closed
6 months ago
3
Improve how large molecules are automatically cut during mechanism generation
#2660
donerancl
opened
6 months ago
11
How to solve the problem where the desired component does not exist in the library?
#2659
mioxchan
closed
6 months ago
5
add check for all zeros in thermo comparison
#2658
sevyharris
closed
6 months ago
7
Surface site thermo gets wrong answer when calling thermo.is_identical()
#2657
sevyharris
closed
6 months ago
0
Patch for surface regression diffmodels
#2656
sevyharris
closed
6 months ago
8
Test Regression Example added in 2514
#2655
JacksonBurns
closed
6 months ago
4
Output which frequencies are removed for hindered rotors?
#2654
cassguff
opened
7 months ago
5
FIx Handling of Initial Species with Seed Mechanisms
#2653
mjohnson541
closed
7 months ago
2
InvalidMicrocanonicalRateError
#2652
PoojaNem
closed
1 month ago
2
resolved issue #2266
#2651
Julian-Ufert
closed
7 months ago
5
Error Running Arkane with Gaussian Output Files
#2650
OJ-0908
closed
4 months ago
4
ValueError: 'site' is not in list when using Deutschmann_Ni as seed mechanism
#2649
ccaitlien
closed
7 months ago
4
Run Complete CI on MacOS and Ubuntu
#2648
JacksonBurns
closed
4 months ago
7
Fix Fragment Resonance Structure Bug
#2647
donerancl
closed
7 months ago
12
Coverage-dependent thermochemistry for catalysis
#2646
12Chao
opened
8 months ago
4
New kinetics library？
#2645
OJ-0908
closed
7 months ago
5
Remove duplicated test data directory
#2644
rwest
closed
8 months ago
7
Make chemkin read of transport and thermo files more robust
#2643
sevyharris
closed
8 months ago
4
RMG cannot generate resonance structures for the fragment "C[C]1C=CC=CC1=CC=CR"
#2642
donerancl
closed
7 months ago
2
Fixing conda binary build via optional RMS install (dependent on #2631)
#2641
JacksonBurns
opened
8 months ago
20
Overhaul RMG-RMS Python-Julia dependencies & Add tests for many testless Arkane network algorithms
#2640
hwpang
closed
5 months ago
10
updating 'rotconsts' ref to be compatible with cclib v1.8+
#2639
ChrisBNEU
closed
2 months ago
21
restrict newer versions of cclib
#2638
ChrisBNEU
closed
8 months ago
2
ValueError:invalid literal for int() with base 10: '\n'
#2637
liqiang4567
closed
1 month ago
2
revise conda recipe and github actions to execute it
#2636
JacksonBurns
closed
4 months ago
40
Upgrading to Python 3.11
#2635
JacksonBurns
closed
5 months ago
19
Change Input File Format from `.py` to `.yaml`
#2634
JacksonBurns
opened
8 months ago
4
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