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Add libxrender1 as a system-level dependency in Unix-based installation instructions #2620

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@ntietje1 ntietje1 commented Mar 1, 2024

Motivation or Problem

The "Installation by Source Using Anaconda Environment for Unix-based Systems" page does not mention the system-level dependency of libxrender1, which is not installed by default on systems not intended to render images such as Windows Subsystem for Linux.

Description of Changes

Added a sentence stating that libxrender1 is a system-level dependency next to the other listed system level dependencies. Also modified the installation commands to include libxrender1.

Testing

N/A

Reviewer Tips

I'm not sure if modifying the installation commands is necessary, and it may be more concise/sufficient to just have the single sentence noting the dependency. However, for future WSL users, mentioning this dependency would save hours of debugging as it is not immediately obvious that libxrender1 is the cause of the issues when it's missing.

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This looks like an improvement. Thanks.

Have the Fedora, openSUSE etc. been tested, or did you just guess them?
eg. on Fedora perhaps it's called libXrender instead of libxrender1 ? (though I only did a quick search).

I notice we have a whole page of instructions for linuxSubsystem
https://github.com/ReactionMechanismGenerator/RMG-Py/blob/main/documentation/source/users/rmg/installation/linuxSubsystem.rst
and that includes:

sudo apt install gcc g++ make graphviz
Note: installing graphviz as a system package makes sure that rendering libraries that are not included in the WSL version of Ubuntu are installed. Unfortunately, the graphviz conda package does not install these dependencies in the RMG conda environment (later in the installation), instead relying on system libraries even in native Linux installations.

Does this take care of it?

Perhaps we should instead update and refresh that page, and direct people towards it if they're using WSL ?

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@rwest installation via WSL is considered an "unsupported" method, see this part of the docs - I think the scope of changes that @ntietje1 has here is probably what we want, rather than restarting first-party support for WSL.

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codecov bot commented Mar 4, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 55.15%. Comparing base (6d9a56e) to head (b724757).
Report is 1 commits behind head on main.

Current head b724757 differs from pull request most recent head 08e45d4

Please upload reports for the commit 08e45d4 to get more accurate results.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2620      +/-   ##
==========================================
+ Coverage   54.79%   55.15%   +0.35%     
==========================================
  Files         125      125              
  Lines       37164    37020     -144     
==========================================
+ Hits        20365    20419      +54     
+ Misses      16799    16601     -198     

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github-actions bot commented Mar 4, 2024

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:06
Current: Execution time (DD:HH:MM:SS): 00:00:01:06
Reference: Memory used: 3039.49 MB
Current: Memory used: 3036.75 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:11
Current: Execution time (DD:HH:MM:SS): 00:00:02:11
Reference: Memory used: 3164.74 MB
Current: Memory used: 3152.30 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 216 reactions.
Test model has 216 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61
k(T): 3.77 4.45 4.86 5.14 5.48 5.68 5.96 6.09

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1613 reactions.
Test model has 1610 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(183) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(184) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(183) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(184) + CCCCCO(130) origin: Disproportionation
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(106) + CCCCCO(130) origin: Peroxyl_Termination

Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61
k(T): 3.77 4.45 4.86 5.14 5.48 5.68 5.96 6.09

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:23
Current: Execution time (DD:HH:MM:SS): 00:00:01:24
Reference: Memory used: 3158.99 MB
Current: Memory used: 3150.99 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 132 species.
Test model has 132 species. ✅
Original model has 997 reactions.
Test model has 997 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:26
Reference: Memory used: 3028.33 MB
Current: Memory used: 3019.43 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 3128.59 MB
Current: Memory used: 3124.66 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 3250.39 MB
Current: Memory used: 3246.84 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:26
Current: Execution time (DD:HH:MM:SS): 00:00:02:30
Reference: Memory used: 3699.98 MB
Current: Memory used: 3685.65 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:06
Current: Execution time (DD:HH:MM:SS): 00:00:06:11
Reference: Memory used: 3652.89 MB
Current: Memory used: 3644.47 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 232 reactions. ✅

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 206 species. ✅
Original model has 1508 reactions.
Test model has 1508 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCCO[O](34) <=> CC[CH]OO(45) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCO[O](36) <=> [OH](22) + CCC=O(44) origin: intra_H_migration

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2952.43 MB
Current: Memory used: 2943.21 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:07
Current: Execution time (DD:HH:MM:SS): 00:00:03:05
Reference: Memory used: 3847.83 MB
Current: Memory used: 3830.67 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

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@ntietje1
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ntietje1 commented Mar 5, 2024

@rwest I did not test on other distributions. I'm not sure how to go about doing that either.

@ntietje1 ntietje1 marked this pull request as ready for review March 5, 2024 19:32
@rwest
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rwest commented Mar 5, 2024

I suggest just include the one we know works.

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rwest commented Mar 8, 2024

It now looks like you edited every single line in the file. Did the line endings change?

@ntietje1
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I attempted to redo my changes. It looks like the line endings are fine now. Not sure if I did it in the most efficient way, though.

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Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:12
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 3038.24 MB
Current: Memory used: 3029.42 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
129.39 79.85 22.98 30.09 36.61 42.21 50.22 55.39 65.95
164.90 80.93 22.21 28.97 35.25 40.69 48.70 53.97 64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.24 4.69 5.05 5.33 5.79 6.14 6.78 7.23
k(T): -3.00 -0.74 0.70 1.71 3.07 3.97 5.33 6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): -7.44 -4.08 -2.05 -0.69 1.02 2.06 3.46 4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.06 4.76 5.18 5.46 5.81 6.02 6.30 6.44
k(T): -7.17 -3.66 -1.56 -0.16 1.60 2.65 4.05 4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.30 -2.46 -0.68 0.57 2.21 3.28 4.87 5.80
k(T): -31.23 -21.91 -16.23 -12.40 -7.51 -4.50 -0.31 1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -1.38 0.48 1.67 2.52 3.68 4.45 5.66 6.39
k(T): -27.24 -18.91 -13.84 -10.40 -6.02 -3.30 0.48 2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.49 0.99 1.87 2.46 3.19 3.64 4.23 4.52
k(T): -11.95 -7.61 -5.01 -3.27 -1.10 0.20 1.93 2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.66 0.85 1.76 2.37 3.13 3.58 4.19 4.49
k(T): -12.28 -7.86 -5.21 -3.44 -1.23 0.10 1.87 2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.51 -1.87 -0.20 0.96 2.51 3.52 5.03 5.92
k(T): -30.44 -21.32 -15.76 -12.01 -7.22 -4.26 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -6.18 -3.12 -1.20 0.13 1.88 3.01 4.70 5.67
k(T): -32.11 -22.57 -16.76 -12.84 -7.84 -4.76 -0.49 1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.04 -4.52 -2.32 -0.81 1.18 2.46 4.32 5.39
k(T): -33.97 -23.97 -17.88 -13.77 -8.54 -5.32 -0.86 1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.96 4.60 5.07 5.43 5.98 6.39 7.11 7.60
k(T): -19.49 -12.98 -9.00 -6.29 -2.81 -0.64 2.42 4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:10
Reference: Memory used: 3163.93 MB
Current: Memory used: 3159.56 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 216 reactions.
Test model has 216 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1610 reactions.
Test model has 1610 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation
tested:
rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 7.79 7.46 7.21 7.00 6.67 6.41 5.94 5.60
k(T): 3.52 4.27 4.71 5.01 5.39 5.61 5.91 6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:34
Current: Execution time (DD:HH:MM:SS): 00:00:01:22
Reference: Memory used: 3168.40 MB
Current: Memory used: 3163.49 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 132 species.
Test model has 132 species. ✅
Original model has 997 reactions.
Test model has 997 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31
k(T): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:40
Current: Execution time (DD:HH:MM:SS): 00:00:02:25
Reference: Memory used: 3038.71 MB
Current: Memory used: 3018.87 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:06
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 3125.03 MB
Current: Memory used: 3118.20 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 3218.62 MB
Current: Memory used: 3212.30 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:01
Current: Execution time (DD:HH:MM:SS): 00:00:02:25
Reference: Memory used: 3704.20 MB
Current: Memory used: 3692.68 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:07:15
Current: Execution time (DD:HH:MM:SS): 00:00:06:04
Reference: Memory used: 3644.51 MB
Current: Memory used: 3648.09 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 232 reactions. ✅

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 206 species.
Test model has 206 species. ✅
Original model has 1508 reactions.
Test model has 1508 reactions. ✅

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2956.05 MB
Current: Memory used: 2951.38 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:34
Current: Execution time (DD:HH:MM:SS): 00:00:03:04
Reference: Memory used: 3830.49 MB
Current: Memory used: 3837.39 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

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@ntietje1 ntietje1 closed this Mar 18, 2024
@ntietje1 ntietje1 reopened this Mar 18, 2024
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ntietje1 commented Mar 18, 2024

Sorry for the close and reopen, when installing on another machine (WSL Ubuntu), everything seemed to be working with no missing dependencies even after running 'make', however attempting to actually run RMG resulted in an error related to missing libxrender, so I suppose that's good that the issue I had on the first machine is repeatable.

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@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jun 16, 2024
@github-actions github-actions bot removed the stale stale issue/PR as determined by actions bot label Jun 18, 2024
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@ntietje1 ntietje1 reopened this Jun 20, 2024
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Regression Testing Results

[23039] signal (11.1): Segmentation fault
in expression starting at none:4
warning: unknown data in line table prologue at offset 0x0000d950: parsing ended (at offset 0x0000db7e) before reaching the prologue end at offset 0x0000e0da
GetResult at /usr/local/src/conda/python-3.7.12/Modules/_ctypes/callproc.c:914 [inlined]
_ctypes_callproc at /usr/local/src/conda/python-3.7.12/Modules/_ctypes/callproc.c:1225
warning: unknown data in line table prologue at offset 0x0000ca57: parsing ended (at offset 0x0000cc85) before reaching the prologue end at offset 0x0000d1c6
PyCFuncPtr_call at /usr/local/src/conda/python-3.7.12/Modules/_ctypes/_ctypes.c:4025
_PyObject_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyObject_Call_Prepend at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyObject_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
object_vacall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyObject_CallFunctionObjArgs at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
slot_tp_getattr_hook.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin_getattr at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyMethodDef_RawFastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyCFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCodeEx at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCode at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin_exec at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyMethodDef_RawFastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyCFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
object_vacall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyObject_CallMethodIdObjArgs at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyImport_ImportModuleLevelObject at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin___import
at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyCFunction_Call at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
object_vacall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyObject_CallMethodIdObjArgs at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyImport_ImportModuleLevelObject at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCodeEx at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCode at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin_exec at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyMethodDef_RawFastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyCFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
object_vacall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyObject_CallMethodIdObjArgs at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyImport_ImportModuleLevelObject at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCodeEx at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCode at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin_exec at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyMethodDef_RawFastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyCFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
object_vacall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyObject_CallMethodIdObjArgs at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyImport_ImportModuleLevelObject at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCodeEx at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCode at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin_exec at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyMethodDef_RawFastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyCFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
function_code_fastcall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
object_vacall at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyObject_CallMethodIdObjArgs at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyImport_ImportModuleLevelObject at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCodeEx at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
PyEval_EvalCode at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
builtin_exec at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyMethodDef_RawFastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyCFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallKeywords at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
call_function.lto_priv.0 at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalFrameDefault at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyEval_EvalCodeWithName at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
_PyFunction_FastCallDict at /home/runner/miniconda3/envs/rmg_env/lib/libpython3.7m.so.1.0 (unknown line)
macro expansion at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/exception.jl:108 [inlined]
#107 at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/pyfncall.jl:43 [inlined]
disable_sigint at ./c.jl:473 [inlined]
__pycall! at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/pyfncall.jl:42 [inlined]
_pycall! at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/pyfncall.jl:29
pycall! at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/pyfncall.jl:11 [inlined]
#
#114 at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/pyfncall.jl:86 [inlined]
PyObject at /home/runner/miniconda3/envs/rmg_env/share/julia/packages/PyCall/1gn3u/src/pyfncall.jl:86
jfptr_PyObject_2825 at /home/runner/miniconda3/envs/rmg_env/share/julia/compiled/v1.9/PyCall/GkzkC_ySA73.so (unknown line)
jl_apply at /usr/local/src/conda/julia-1.9.1/src/julia.h:1879 [inlined]
do_call at /usr/local/src/conda/julia-1.9.1/src/interpreter.c:126
eval_value at /usr/local/src/conda/julia-1.9.1/src/interpreter.c:226
eval_stmt_value at /usr/local/src/conda/julia-1.9.1/src/interpreter.c:177 [inlined]
eval_body at /usr/local/src/conda/julia-1.9.1/src/interpreter.c:606
jl_interpret_toplevel_thunk at /usr/local/src/conda/julia-1.9.1/src/interpreter.c:762
jl_toplevel_eval_flex at /usr/local/src/conda/julia-1.9.1/src/toplevel.c:912
jl_toplevel_eval_flex at /usr/local/src/conda/julia-1.9.1/src/toplevel.c:856
ijl_toplevel_eval_in at /usr/local/src/conda/julia-1.9.1/src/toplevel.c:971
eval at ./boot.jl:370 [inlined]
exec_options at ./client.jl:280
_start at ./client.jl:522
jfptr__start_38281.clone_1 at /home/runner/miniconda3/envs/rmg_env/lib/julia/sys.so (unknown line)
jl_apply at /usr/local/src/conda/julia-1.9.1/src/julia.h:1879 [inlined]
true_main at /usr/local/src/conda/julia-1.9.1/src/jlapi.c:573
jl_repl_entrypoint at /usr/local/src/conda/julia-1.9.1/src/jlapi.c:717
main at julia (unknown line)
unknown function (ip: 0x7f4d28429d8f)
__libc_start_main at /lib/x86_64-linux-gnu/libc.so.6 (unknown line)
unknown function (ip: 0x561a90726098)
Allocations: 111624805 (Pool: 111579945; Big: 44860); GC: 191
/home/runner/work/_temp/80a8e7ad-24d9-484e-9207-f64e926a8af2.sh: line 3: 23039 Segmentation fault (core dumped) python-jl rmgpy/tools/regression.py test/regression/"$regr_test"/regression_input.py $REFERENCE/"$regr_test"/chemkin test/regression/"$regr_test"/chemkin
WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:09
Reference: Memory used: 2771.60 MB
Current: Memory used: 2776.85 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
83.22 82.78 35.48 45.14 53.78 61.40 73.58 82.20 95.08
83.22 84.16 35.48 45.14 53.78 61.40 73.58 82.20 95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:10
Current: Execution time (DD:HH:MM:SS): 00:00:02:13
Reference: Memory used: 2915.81 MB
Current: Memory used: 2914.95 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 216 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1610 reactions.
Test model has 1610 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](30) <=> C[CH]OO(70) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.52 4.27 4.71 5.01 5.39 5.61 5.91 6.06
k(T): 7.79 7.46 7.21 7.00 6.67 6.41 5.94 5.60

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:26
Current: Execution time (DD:HH:MM:SS): 00:00:01:26
Reference: Memory used: 2913.68 MB
Current: Memory used: 2910.81 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 132 species.
Test model has 132 species. ✅
Original model has 997 reactions.
Test model has 995 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:22
Current: Execution time (DD:HH:MM:SS): 00:00:02:29
Reference: Memory used: 2773.36 MB
Current: Memory used: 2779.16 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

oxidation Failed Observable Testing ❌

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:58
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 2874.88 MB
Current: Memory used: 2881.73 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 2972.21 MB
Current: Memory used: 3021.61 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:23
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 3445.54 MB
Current: Memory used: 3453.81 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:05:59
Current: Execution time (DD:HH:MM:SS): 00:00:05:58
Reference: Memory used: 3398.73 MB
Current: Memory used: 3385.90 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 233 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) origin: intra_H_migration

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 206 species. ✅
Original model has 1508 reactions.
Test model has 1508 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](35) <=> C[CH]OO(62) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) origin: intra_H_migration

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:43
Current: Execution time (DD:HH:MM:SS): 00:00:00:43
Reference: Memory used: 2710.75 MB
Current: Memory used: 2706.07 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:06
Current: Execution time (DD:HH:MM:SS): 00:00:03:09
Reference: Memory used: 3576.82 MB
Current: Memory used: 3596.89 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

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