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27 Open 5 Closed
27 Open 5 Closed
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Issues list

Save RMG files before restarting Type: Feature
#158 opened Aug 14, 2024 by NellyMitnik
T3 should (optionally) to determine RMG move to core tolerances on its own Type: Feature
#137 opened Aug 15, 2023 by alongd
T3 should use Arkane YAML files where possible Type: Feature
#136 opened Jul 7, 2023 by alongd
Auto-correct RMG termination criterion Type: Feature
#124 opened May 13, 2023 by alongd
Use species .yml files if already used in previous computations Good first issue Type: Feature
#100 opened Jan 28, 2023 by alongd
Running PDep SA takes a long time Type: Feature
#92 opened Dec 26, 2022 by alongd
1
Consider SA when restarting Type: Feature
#89 opened Dec 21, 2022 by alongd
Allow setting the number of CPUs for an RMG run from the input file Type: Feature
#88 opened Dec 21, 2022 by alongd
Report full SA Type: Feature
#83 opened Sep 24, 2022 by alongd
Compute high-P limit rate coefficients used for ILS in a PDep network Type: Feature
#81 opened Aug 15, 2022 by alongd
Cantera adapters expect T /P to be scalars and crash if they are lists Type: Bug
#77 opened Mar 13, 2022 by alongd
Missing termination time in SA if not defined in the RMG reactor Type: Bug
#76 opened Mar 13, 2022 by alongd
Pulling the latest RMS with adjoint SA Type: Feature
#67 opened Jan 18, 2021 by kspieks
Do compute thermo/kinetic data even if it is present in SOME libraries Good first issue Type: Feature
#66 opened Dec 16, 2020 by alongd
make test: RuntimeWarning: divide by zero Type: Bug
#65 opened Dec 15, 2020 by mefuller
Allow specifying species concentrations in the reactors Type: Feature
#59 opened Aug 12, 2020 by alongd
Make T3 more robust w.r.t PDep ME solution Type: Feature
#58 opened Aug 11, 2020 by alongd
Allow Specification of an Initial Set of Reacts Type: Feature
#57 opened Aug 11, 2020 by alongd
Report why species did not converge Type: Feature
#51 opened Aug 5, 2020 by alongd
Consider several multiplicities when sending reactions to QM Type: Feature
#45 opened Jul 12, 2020 by alongd
Species should have a concentration_range attribute Type: Feature
#33 opened Jun 19, 2020 by alongd
1
Report iteration number next to unconverged species Type: Feature
#31 opened Jun 17, 2020 by alongd
T3 should also store the final libs in the output folder Type: Feature
#30 opened Jun 17, 2020 by alongd
@mefuller
2
Feature: Should have an option to calc thermo of all species accesible in a flux diagram at a certain tolerance Type: Feature
#20 opened Apr 30, 2020 by alongd
2
Training reactions: Use reverse rate as well for training Topic: RMG Type: Feature
#17 opened Apr 22, 2020 by alongd
ProTip! Adding no:label will show everything without a label.