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ReactionMechanismGenerator

5 indexed repositories · View on GitHub

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

Python · 530 stars
RMG-database
The database of chemical parameters used with Reaction Mechanism Generator

Python · 127 stars
ARC
ARC - Automatic Rate Calculator

Python · 51 stars
RMG-website
A Django-powered website for Reaction Mechanism Generator (RMG)

Python · 22 stars
T3
The Tandem Tool (T3) for automated chemical kinetic model development

Python · 14 stars

Beginner friendly Everything

Open All

Next Generation RMG Ideas (previously from Wiki) Open

Announcement

Difficulty 5/5 Over a week Newbie friendliness 20/100

ReactionMechanismGenerator/RMG-Py#2731 · 4 comments · Opened Nov 13, 2024
ARC's troubleshooting: Orca's mdci error Open

Type: Bug

ReactionMechanismGenerator/ARC#769 · 1 comment · 1 assignee · Opened Nov 9, 2024
DatabaseError with Thermo Parameters Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

ReactionMechanismGenerator/RMG-database#664 · 1 comment · Opened Sep 10, 2024
Rate coefficient units of some reactions need to be revisited Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/RMG-website#284 · Opened Aug 29, 2024
Save RMG files before restarting Open

Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 45/100

ReactionMechanismGenerator/T3#158 · Opened Aug 14, 2024
Model Resurrection has failed Open

bug

ReactionMechanismGenerator/RMG-Py#2697 · 1 assignee · Opened Jul 28, 2024
Need to fix PDep SA units in Arkane Open

bug Good First Issue

Difficulty 2/5 1-3 hours Newbie friendliness 58/100

ReactionMechanismGenerator/RMG-Py#2692 · Opened Jul 18, 2024
Add CI + test suite to RMG-website Open

Major Update

Difficulty 4/5 3-5 days Newbie friendliness 38/100

ReactionMechanismGenerator/RMG-website#280 · Opened Jul 9, 2024
Make sure that reaction families appear in reccomended.py Open

Topic: Kinetics

Difficulty 4/5 3-5 days Newbie friendliness 42/100

ReactionMechanismGenerator/RMG-database#657 · Opened Jul 2, 2024
Improve critical property unit tests Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/RMG-database#654 · Opened Jun 13, 2024
Bad guess of kinetics in H Abstraction family tree Open

ReactionMechanismGenerator/RMG-database#651 · 1 assignee · Opened May 30, 2024
How to use ARC only on PC without clustering software? Open

Type: Question

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#742 · 5 comments · Opened May 11, 2024
CH2* replaced by CH2 for a reaction in JetSurf2.0 mechanism Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

ReactionMechanismGenerator/RMG-database#649 · 1 comment · Opened May 8, 2024
trsh: scan_qualitiy_check Open

Type: Bug

Difficulty 2/5 1-3 hours Newbie friendliness 52/100

ReactionMechanismGenerator/ARC#741 · Opened May 7, 2024
parse_frequencies doesn't parse imaginary frequencies correctly. Open

Good first issue Module: Parser Type: Bug

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

ReactionMechanismGenerator/ARC#739 · Opened Apr 27, 2024
Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 70/100

ReactionMechanismGenerator/ARC#738 · 2 comments · Opened Apr 15, 2024
Confusing results in thermo data search. Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/RMG-website#277 · Opened Apr 1, 2024
Incorrect rate for HO2+OH=H2O+O2 in primaryH2O2 library Open

Complexity: Low Topic: Kinetics Type: Error

ReactionMechanismGenerator/RMG-database#647 · 1 assignee · Opened Mar 29, 2024
should we include data for k(T, P0) = 0? Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/RMG-database#643 · 2 comments · Opened Mar 18, 2024
Group Additivity Values-Missing groups and Various sources Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

ReactionMechanismGenerator/RMG-database#637 · Opened Feb 20, 2024
Consider implementing MRCC Open

Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#731 · Opened Feb 12, 2024
Unblocking Python 3.11 Open

Type: Feature

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#725 · 1 comment · Opened Jan 18, 2024
`maximumEdgeSpecies` ignored if `toleranceThermoKeepSpeciesInEdge` is not given Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 38/100

ReactionMechanismGenerator/RMG-Py#2575 · 9 comments · Opened Nov 14, 2023
Missing Riedel Equation Parameters for Methanol Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/RMG-database#634 · 4 comments · Opened Oct 27, 2023
Status Tracking: `chemprop` and ML Thermochemistry Prediction Open

Announcement

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/RMG-Py#2559 · 2 comments · Opened Oct 17, 2023
Unable to access some kinetic data Open

Error Incorrect Behavior Undesired Behavior

ReactionMechanismGenerator/RMG-website#264 · 1 comment · 1 assignee · Opened Oct 6, 2023
ARC didn't find a correct conformer for a singlet carbene species Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#700 · Opened Sep 3, 2023
ARC's report of currently running jobs Open

Good first issue Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 42/100

ReactionMechanismGenerator/ARC#694 · Opened Aug 21, 2023
T3 should (optionally) to determine RMG move to core tolerances on its own Open

Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/T3#137 · Opened Aug 15, 2023
yaml writer slows down execution Open

bug

ReactionMechanismGenerator/RMG-Py#2499 · 10 comments · 1 assignee · Opened Jul 10, 2023
T3 should use Arkane YAML files where possible Open

Type: Feature

Difficulty 4/5 3-5 days Newbie friendliness 42/100

ReactionMechanismGenerator/T3#136 · Opened Jul 7, 2023
Limitations of CIR to resolve certain CAS numbers Open

Feature Undesired Behavior User Experience

ReactionMechanismGenerator/RMG-website#258 · 1 assignee · Opened Jun 29, 2023
Regression test model comparison tool attributes wrong reaction family? Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/RMG-Py#2492 · 3 comments · Opened Jun 23, 2023
Consistent Non-deterministic Behavior in Thermo (polycylic) and Kinetics (Peroxyl_Disproportionation) Open

bug

ReactionMechanismGenerator/RMG-Py#2490 · 5 comments · 1 assignee · Opened Jun 22, 2023
ARCSpecies does not show atom labels for the mol object if it was generated from a `species_dict` Open

Good first issue Module: Species Topic: 2D representation Topic: RMG Type: Bug Type: Error Type: Risk of Error

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

ReactionMechanismGenerator/ARC#675 · Opened Jun 13, 2023
Trsh Orca auxilliary basis demand Open

Type: Bug

ReactionMechanismGenerator/ARC#665 · 4 comments · 1 assignee · Opened Jun 1, 2023
Using bruteforce torsional scans blocks up servers storange and queue Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#660 · 1 comment · Opened May 21, 2023
ARC uses a fine grid although it deduced that it shouldn't Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#659 · Opened May 20, 2023
Auto-correct RMG termination criterion Open

Type: Feature

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/T3#124 · Opened May 13, 2023
Updating to 6.6.0 XTB Open

Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#655 · 3 comments · Opened May 12, 2023
RMG/Cantera compatibility for Plog reactions Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/RMG-Py#2428 · 3 comments · Opened May 8, 2023
ConverterError in a species from the RMGDB Open

Module: Converter Module: Species Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#639 · 1 comment · Opened Apr 10, 2023
Receiving `KeyError: 3` during ARC Restart Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#632 · 3 comments · Opened Apr 3, 2023
Ghosh et al. 2022 group additivity values Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

ReactionMechanismGenerator/RMG-database#616 · Opened Mar 28, 2023
Receiving KeyError: '1' when attempting `arcrestart` Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#624 · 4 comments · Opened Mar 25, 2023
Receiving KeyError: `conformers` when attempting to `arcrestart` Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#622 · 4 comments · Opened Mar 25, 2023
5 reactions that have to be checked in detail Open

Status: Discussion Needed Topic: Kinetics Type: Risk of Error

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/RMG-database#614 · Opened Mar 17, 2023
Not identifing H_abstraction family Open

Type: Bug

ReactionMechanismGenerator/ARC#606 · 4 comments · 1 assignee · Opened Mar 6, 2023
Refit ATG Open

Complexity: Low Topic: Kinetics

Difficulty 4/5 3-5 days Newbie friendliness 42/100

ReactionMechanismGenerator/RMG-database#609 · Opened Mar 2, 2023
Arkane input file format for pressure dependent networks not found when clicking "click here" Open

Difficulty 3/5 1-2 days Newbie friendliness 20/100

ReactionMechanismGenerator/RMG-website#251 · Opened Feb 1, 2023

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