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ReactionMechanismGenerator
Fix chemkin file duplicate flags
Motivation or Problem 1
#1823 and #1336 describe problems with Chemkin files having unmarked duplicate reactions, which then causes problems in Cantera. The very first example in #1336 I can't explain, but nobody can reproduce that behavior anyway.
All the other examples have the property that either the reactants or the products are in a different order., eg. one reaction is A + B = C + D and the undetected duplicate is either A + B = D + C or B + A = C + D.
The function chemkin.mark_duplicate_reaction was not sorting the reactants or products before comparing the lists.
Description of Changes 1
The main change is sorting the reactants and products before comparing them. This should address #1823 and #1336.
But there's another duplicate flag problem addressed here too.
Motivation or Problem 2
The reaction library NOx2018 has the reaction HCCO + OH <=> HCOH + CO described as three duplicate reactions:
entry(
index = 461,
label = "HCCO + OH <=> HCOH + CO",
degeneracy = 1,
duplicate = True,
kinetics = PDepArrhenius(
pressures = ([1, 10, 100], 'atm'),
arrhenius = [
Arrhenius(A=(3e+16, 'cm^3/(mol*s)'), n=-0.935, Ea=(659, 'cal/mol'), T0=(1, 'K')),
Arrhenius(
A = (1.1e+18, 'cm^3/(mol*s)'),
n = -1.392,
Ea = (1395, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (3.2e+18, 'cm^3/(mol*s)'),
n = -1.523,
Ea = (1627, 'cal/mol'),
T0 = (1, 'K'),
),
],
),
)
entry(
index = 462,
label = "HCCO + OH <=> HCOH + CO",
degeneracy = 1,
duplicate = True,
kinetics = PDepArrhenius(
pressures = ([1, 10, 100], 'atm'),
arrhenius = [
Arrhenius(
A = (8.7e+19, 'cm^3/(mol*s)'),
n = -1.792,
Ea = (5994, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (3.5e+22, 'cm^3/(mol*s)'),
n = -2.475,
Ea = (9163, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (1.3e+24, 'cm^3/(mol*s)'),
n = -2.902,
Ea = (10522, 'cal/mol'),
T0 = (1, 'K'),
),
],
),
)
entry(
index = 463,
label = "HCCO + OH <=> HCOH + CO",
degeneracy = 1,
duplicate = True,
kinetics = Arrhenius(A=(2.9e+12, 'cm^3/(mol*s)'), n=0.37, Ea=(-24, 'cal/mol'), T0=(1, 'K')),
)
I think this in accurate representation of the mess in the published Chemkin file:
HCCO+OH=HCOH+CO 3.0E16 -0.935 659 ! 1 atm
PLOG / 1 3.0E16 -0.935 659/ !refit to avoid convergence problems
!PLOG / 1 2.8E13 0.090 -20/
PLOG / 10 1.1E18 -1.392 1395/
!PLOG / 10 5.7E12 0.310 -232/
PLOG / 100 3.2E18 -1.523 1627/
!PLOG / 100 3.8E13 0.050 70/
! Xiong et al., Combust. Flame 161 (2014) 885�897
! assuming 3-HCOH=1-HCOH=HCOH
DUPLICATE
HCCO+OH=HCOH+CO 8.7E19 -1.792 5994 ! 1 atm
PLOG / 1 8.7E19 -1.792 5994/ !Average (max) fitting error: 0.7% (3.8%) over T of 250--3000 [K]
!PLOG / 1 -1.4E15 -0.280 10792/
PLOG / 10 3.5E22 -2.475 9163/ !Average (max) fitting error: 0.8% (3.2%) over T of 400--3000 [K]
!PLOG / 10 -2.9E11 0.720 5000/
PLOG / 100 1.3E24 -2.902 10522/ !Average (max) fitting error: 0.9% (3.6%) over T of 400--3000 [K]
!PLOG / 100 -6.8E13 0.100 10302/
! Xiong et al., Combust. Flame 161 (2014) 885�897
! assuming 3-HCOH=1-HCOH=HCOH
DUPLICATE
!
HCCO+OH=HCOH+CO 2.9E12 0.370 -24
! Xiong et al., Combust. Flame 161 (2014) 885�897
! assuming 3-HCOH=1-HCOH=HCOH
DUPLICATE
But the algorithm to detect and remove un-necessary DUPLICATE markers is over-zealous. Because non-pdep and pdep reactions usually do not need to be marked as duplicates, it removes the duplicate markers. eg.
Adding species HCOH(44) to model core Warning: Marked reaction OH(20) + HCCO(67) <=> CO(11) + HCOH(44) as not duplicate because of mixed pressure dependence for saving to Chemkin file.
However, there are two pdep reactions, and so the marker should remain.
Description of Changes 2
It now just logs a warning that the DUPLICATE flag may be redundant, but leaves it in place. Hopefully these are only marked as duplicates appropriately anyway.
Testing
I ran the existing unit tests. I'm currently re-building a large model that revealed these errors. I will know soon whether they went away.
Codecov Report
All modified and coverable lines are covered by tests :white_check_mark:
Project coverage is 55.32%. Comparing base (
8ba4c0d) to head (186a20e). Report is 218 commits behind head on main.
Additional details and impacted files
@@ Coverage Diff @@
## main #1856 +/- ##
=======================================
Coverage 55.32% 55.32%
=======================================
Files 125 125
Lines 37139 37139
=======================================
Hits 20547 20547
Misses 16592 16592
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Just built a model using these commits, which resulted in a declared duplicate not being found:
***********************************************************************
CanteraError thrown by Kinetics::checkDuplicates:
No duplicate found for declared duplicate reaction number 6969 (CH3(14) + H(16) <=> CH2(39) + H2(10))
***********************************************************************
I think this is because the reaction CH3 + OH <=> CH2(S) + H2O in the reaction library NOx2018 is incorrectly labeled as a duplicate. If I'm right then perhaps the database tests should be updated to check for incorrect duplicate labels in reaction families.
The problem with things being declared as duplicates that aren't, was indeed an error in the NOx2018 library. This is addressed in https://github.com/ReactionMechanismGenerator/RMG-database/pull/377 but we should probably still add checks for this type of error to the automated database tests.
Note that although I think this fixes a problem that we had in identifying the duplicate reactions and labeling them as such for valid chemkin files, it does not address the question as to why we were making two such reactions in the first place. That might require more investigation.
When using ck2cti, I get this error of unmarked duplicate reactions but have only found error warning on reactions of the following format: A(+M)=B(+M) A + A = B + B
These two reactions will be flagged as unmarked duplicates, and will have to be manually changed before the ck2cti command runs successfully.
Was trying to use ck2cti on a chemkin file for a halocarbon (CH2FCHF2). This mechanism has the following two reactions included in it:
`S(879)+S(879)(+M)=S(878)+S(878)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.446e+01 -3.026e-01 -1.548e-01 -4.369e-02 /
CHEB/ 3.447e+01 2.739e-01 1.283e-01 2.533e-02 /
CHEB/ 2.163e-01 1.447e-02 1.373e-02 9.367e-03 /
CHEB/ 3.745e-02 -2.493e-02 -9.297e-03 4.958e-04 /
CHEB/ 2.226e-02 9.356e-03 3.418e-03 -5.336e-05 /
CHEB/ 1.519e-02 1.470e-02 7.149e-03 1.632e-03 /
S(878)(+M)=S(879)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.464e+00 4.746e-01 -6.403e-02 2.979e-03 /
CHEB/ 1.325e+01 7.710e-01 -7.804e-02 -2.927e-03 /
CHEB/ -4.308e-01 4.182e-01 -1.665e-03 -8.906e-03 /
CHEB/ -2.788e-01 1.425e-01 2.650e-02 -2.471e-03 /
CHEB/ -1.261e-01 1.605e-02 1.555e-02 3.929e-03 /
CHEB/ -4.226e-02 -1.519e-02 8.593e-04 3.584e-03 /`
Note that RMG had not marked these as duplicate reactions. I had previously been converting the files while on David Farina's halocarbon combustion branch. When running the ck2cti command, I got multiple errors like this one:
Encountered unmarked duplicate reaction [unmarked reaction] (See lines #### and #### of the input file.).
This error almost always pertains to pressure dependent reactions in the form A+B(+M)=B+C(+M) or A(+M)=B+C(+M), with the two unmarked reactions having the same exact equation but different rates. A year ago, I created a script that handles these errors, adding in DUPLICATES where needed in the file. But lately, I've been running into an error with unmarked duplicates in the form A(+M)=B(+M) & A+A=B+B, with the error message as (for this example):
*********************************************************************** InputFileError thrown by Kinetics::checkDuplicates: Undeclared duplicate reactions detected: Reaction 1901: S(878) <=> S(879) Reaction 1897: 2 S(879) <=> 2 S(878) ***********************************************************************
When running the ck2yaml command, NO errors like Encountered unmarked duplicate reaction [unmarked reaction] (See lines #### and #### of the input file.). are produced, but it still catches on the second error I mentioned. Behavior is the same when I do the same process with my RMG-Py switched to RMG-Py main instead of David's branch.
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Regression Testing Results
==> test/regression-diff/liquid_oxidation-edge.log <== 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](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.
==> test/regression-diff/nitrogen-core.log <==
Original model has 41 species.
Test model has 41 species.✅
Original model has 360 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
==> test/regression-diff/nitrogen-edge.log <== Original model has 132 species. Test model has 132 species.✅ Original 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)
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
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
==> test/regression-diff/sulfur-edge.log <==
beep boop this action was performed by a bot :robot:
Regression Testing Results
Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main
python(**vars(ns))
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python
scope = runpy.run_path(script, run_name="main")
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path
pkg_name=pkg_name, script_name=fname)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code
mod_name, mod_spec, pkg_name, script_name)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code
exec(code, run_globals)
File "scripts/checkModels.py", line 296, in
Detailed regression test results.
Regression test aromatics:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:23 Current: Execution time (DD:HH:MM:SS): 00:00:01:16 Reference: Memory used: 2097.70 MB Current: Memory used: 2093.54 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) |
|---|---|---|---|---|---|---|---|---|
| 164.90 | 80.93 | 22.21 | 28.97 | 35.25 | 40.69 | 48.70 | 53.97 | 64.36 |
| 129.39 | 79.85 | 22.98 | 30.09 | 36.61 | 42.21 | 50.22 | 55.39 | 65.95 |
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) 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)
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): | -3.00 | -0.74 | 0.70 | 1.71 | 3.07 | 3.97 | 5.33 | 6.15 |
| k(T): | 4.24 | 4.69 | 5.05 | 5.33 | 5.79 | 6.14 | 6.78 | 7.23 |
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: 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: 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
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): | -7.44 | -4.08 | -2.05 | -0.69 | 1.02 | 2.06 | 3.46 | 4.18 |
| k(T): | 5.77 | 5.83 | 5.88 | 5.92 | 5.97 | 6.02 | 6.10 | 6.16 |
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: 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: 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
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): | -7.17 | -3.66 | -1.56 | -0.16 | 1.60 | 2.65 | 4.05 | 4.75 |
| k(T): | 4.06 | 4.76 | 5.18 | 5.46 | 5.81 | 6.02 | 6.30 | 6.44 |
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""")
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""")
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): | -30.48 | -21.35 | -15.79 | -12.03 | -7.23 | -4.28 | -0.16 | 2.03 |
| k(T): | -4.55 | -1.90 | -0.23 | 0.94 | 2.49 | 3.50 | 5.02 | 5.92 |
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: 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: 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.
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): | -31.23 | -21.91 | -16.23 | -12.40 | -7.51 | -4.50 | -0.31 | 1.91 |
| k(T): | -5.30 | -2.46 | -0.68 | 0.57 | 2.21 | 3.28 | 4.87 | 5.80 |
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: 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: 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.
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): | -27.24 | -18.91 | -13.84 | -10.40 | -6.02 | -3.30 | 0.48 | 2.51 |
| k(T): | -1.38 | 0.48 | 1.67 | 2.52 | 3.68 | 4.45 | 5.66 | 6.39 |
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: 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: 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
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): | -11.95 | -7.61 | -5.01 | -3.27 | -1.10 | 0.20 | 1.93 | 2.80 |
| k(T): | -0.49 | 0.99 | 1.87 | 2.46 | 3.19 | 3.64 | 4.23 | 4.52 |
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""")
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""")
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): | -12.28 | -7.86 | -5.21 | -3.44 | -1.23 | 0.10 | 1.87 | 2.75 |
| k(T): | -0.66 | 0.85 | 1.76 | 2.37 | 3.13 | 3.58 | 4.19 | 4.49 |
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""")
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""")
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): | -30.44 | -21.32 | -15.76 | -12.01 | -7.22 | -4.26 | -0.16 | 2.03 |
| k(T): | -4.51 | -1.87 | -0.20 | 0.96 | 2.51 | 3.52 | 5.03 | 5.92 |
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: 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: 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.
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): | -32.11 | -22.57 | -16.76 | -12.84 | -7.84 | -4.76 | -0.49 | 1.78 |
| k(T): | -6.18 | -3.12 | -1.20 | 0.13 | 1.88 | 3.01 | 4.70 | 5.67 |
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: 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: 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.
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): | -33.97 | -23.97 | -17.88 | -13.77 | -8.54 | -5.32 | -0.86 | 1.50 |
| k(T): | -8.04 | -4.52 | -2.32 | -0.81 | 1.18 | 2.46 | 4.32 | 5.39 |
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: 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: 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.
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): | -30.48 | -21.35 | -15.79 | -12.03 | -7.23 | -4.28 | -0.16 | 2.03 |
| k(T): | -4.55 | -1.90 | -0.23 | 0.94 | 2.49 | 3.50 | 5.02 | 5.92 |
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: 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: 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.
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): | -19.49 | -12.98 | -9.00 | -6.29 | -2.81 | -0.64 | 2.42 | 4.08 |
| k(T): | 3.96 | 4.60 | 5.07 | 5.43 | 5.98 | 6.39 | 7.11 | 7.60 |
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: 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: 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
✅ 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): 00:00:02:47 Current: Execution time (DD:HH:MM:SS): 00:00:02:39 Reference: Memory used: 2216.73 MB Current: Memory used: 2214.67 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](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 3.77 | 4.45 | 4.86 | 5.14 | 5.48 | 5.68 | 5.96 | 6.09 |
| k(T): | 7.83 | 7.49 | 7.23 | 7.02 | 6.68 | 6.42 | 5.95 | 5.61 |
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: 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: 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
liquid_oxidation Failed Edge Comparison ❌
Original model has 202 species.
Test model has 202 species. ✅
Original model has 1610 reactions.
Test model has 1613 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(106) + CCCCCO(130) origin: Peroxyl_Termination
The tested model has 4 reactions that the original model does not have. ❌
rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> CC=CCCO(192) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> C=CCCCO(193) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130) origin: Disproportionation
Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 3.77 | 4.45 | 4.86 | 5.14 | 5.48 | 5.68 | 5.96 | 6.09 |
| k(T): | 7.83 | 7.49 | 7.23 | 7.02 | 6.68 | 6.42 | 5.95 | 5.61 |
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: 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: 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
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
✅ 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): 00:00:01:44 Current: Execution time (DD:HH:MM:SS): 00:00:01:38 Reference: Memory used: 2214.09 MB Current: Memory used: 2213.02 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
✅ 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): 00:00:02:50 Current: Execution time (DD:HH:MM:SS): 00:00:02:42 Reference: Memory used: 2084.02 MB Current: Memory used: 2076.95 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. ✅
✅ 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): 00:00:01:08 Current: Execution time (DD:HH:MM:SS): 00:00:01:04 Reference: Memory used: 2183.30 MB Current: Memory used: 2191.12 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 ❌
✅ 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): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2322.90 MB Current: Memory used: 2311.25 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): 00:00:03:21 Current: Execution time (DD:HH:MM:SS): 00:00:03:03 Reference: Memory used: 2753.11 MB Current: Memory used: 2721.83 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. ✅
✅ 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): 00:00:08:16 Current: Execution time (DD:HH:MM:SS): 00:00:07:40 Reference: Memory used: 2712.73 MB Current: Memory used: 2729.04 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](22) + CC=O(62) 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 2 reactions that the tested model does not have. ❌
rxn: CCCO[O](35) <=> CC[CH]OO(45) origin: intra_H_migration
rxn: CCO[O](34) <=> C[CH]OO(62) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CCO[O](34) <=> [OH](22) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](35) <=> [OH](22) + CCC=O(44) origin: intra_H_migration
Non-identical kinetics! ❌
original:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](94) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](92) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 3.69 | 4.39 | 4.82 | 5.10 | 5.45 | 5.66 | 5.94 | 6.08 |
| k(T): | 7.83 | 7.49 | 7.23 | 7.02 | 6.68 | 6.42 | 5.95 | 5.61 |
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'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,'kcal/mol'), T0=(1,'K'), comment="""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
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
✅ 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 ✅
beep boop this comment was written by a bot :robot:
Regression Testing Results
Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main
python(**vars(ns))
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python
scope = runpy.run_path(script, run_name="main")
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path
pkg_name=pkg_name, script_name=fname)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code
mod_name, mod_spec, pkg_name, script_name)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code
exec(code, run_globals)
File "scripts/checkModels.py", line 296, in
Detailed regression test results.
Regression test aromatics:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:24 Current: Execution time (DD:HH:MM:SS): 00:00:01:16 Reference: Memory used: 2098.16 MB Current: Memory used: 2088.81 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. ✅
✅ 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): 00:00:02:51 Current: Execution time (DD:HH:MM:SS): 00:00:02:35 Reference: Memory used: 2213.37 MB Current: Memory used: 2216.46 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](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration
Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](128) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) 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 5 reactions that the tested model does not have. ❌
rxn: CCO[O](29) <=> C[CH]OO(70) origin: intra_H_migration
rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> CC=CCCO(183) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> 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 2 reactions that the original model does not have. ❌
rxn: CCO[O](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(120) + CCCCCO(130) origin: Peroxyl_Termination
Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](128) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) 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
✅ 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): 00:00:01:45 Current: Execution time (DD:HH:MM:SS): 00:00:01:38 Reference: Memory used: 2214.14 MB Current: Memory used: 2203.59 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. ❌
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)
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
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
✅ 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): 00:00:02:51 Current: Execution time (DD:HH:MM:SS): 00:00:02:39 Reference: Memory used: 2073.13 MB Current: Memory used: 2070.08 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. ✅
✅ 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): 00:00:01:10 Current: Execution time (DD:HH:MM:SS): 00:00:01:03 Reference: Memory used: 2184.40 MB Current: Memory used: 2169.32 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 ❌
✅ 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): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2339.53 MB Current: Memory used: 2339.32 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): 00:00:03:28 Current: Execution time (DD:HH:MM:SS): 00:00:02:59 Reference: Memory used: 2710.82 MB Current: Memory used: 2737.83 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. ✅
✅ 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): 00:00:08:16 Current: Execution time (DD:HH:MM:SS): 00:00:07:14 Reference: Memory used: 2722.57 MB Current: Memory used: 2700.71 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 35 species. ❌
Original model has 232 reactions.
Test model has 211 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CCC(38)
spc: C[CH]OCCC(126)
The original model has 21 reactions that the tested model does not have. ❌
rxn: [CH2]CC(5) + pentane(2) <=> CCC(38) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(38) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(38) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(89) <=> CCC(38) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(59) <=> CCCO[O](35) + CCC(38) origin: H_Abstraction
rxn: [OH](21) + CCC(38) <=> O(40) + [CH2]CC(5) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(38) origin: H_Abstraction
rxn: CC=O(99) + [CH2]CC(5) <=> C[CH]OCCC(126) origin: R_Addition_MultipleBond
rxn: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(38) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(38) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌
Original model has 206 species.
Test model has 197 species. ❌
Original model has 1508 reactions.
Test model has 1421 reactions. ❌
The original model has 9 species that the tested model does not have. ❌
spc: C[CH]OCC(136)
spc: C=COCCC(137)
spc: [CH2]COCCC(138)
spc: CC[CH]OCC(139)
spc: C[CH]COCC(140)
spc: [CH2]CCOCC(141)
spc: CCCOCC(149)
spc: CC([O])O(150)
spc: C[CH]C(O)CC(202)
The original model has 97 reactions that the tested model does not have. ❌
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(38) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2](3) + CC(37) <=> CCC(38) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(37) <=> CCC(38) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(38) origin: R_Recombination
rxn: [H](8) + C[CH]C(28) <=> CCC(38) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(38) origin: R_Recombination
rxn: [CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126) origin: 1,2_Insertion_carbene
rxn: [H](8) + C=COCCC(137) <=> C[CH]OCCC(126) origin: R_Addition_MultipleBond
rxn: [CH2]COCCC(138) <=> C[CH]OCCC(126) origin: intra_H_migration
rxn: CC[CH]OCC(139) <=> C[CH]OCCC(126) origin: intra_H_migration
rxn: C[CH]COCC(140) <=> C[CH]OCCC(126) origin: intra_H_migration
rxn: [CH2]CCOCC(141) <=> C[CH]OCCC(126) origin: intra_H_migration
rxn: oxygen(1) + CCC(38) <=> [O]O(13) + C[CH]C(28) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCC(38) <=> OO(20) + C[CH]C(28) origin: H_Abstraction
rxn: C[CH]C(28) + pentane(2) <=> CCC(38) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(28) + pentane(2) <=> CCC(38) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(38) <=> C[CH]C(28) + CCC(38) origin: H_Abstraction
rxn: C[CH]C(28) + CCC(CC)OO(23) <=> CCC(38) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C(28) + CCCC(C)OO(58) <=> CCC(38) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C(28) + CCCOO(59) <=> CCCO[O](35) + CCC(38) origin: H_Abstraction
rxn: CCC(38) + [CH2]CCCC(12) <=> C[CH]C(28) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(28) + [CH2]CCCC(12) <=> CCC(38) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(38) + C=CCCC(25) origin: Disproportionation
rxn: [OH](21) + CC=O(99) <=> O(40) + C=C[O](120) origin: H_Abstraction
rxn: [OH](21) + CC=O(99) <=> O(40) + C[C]=O(121) origin: H_Abstraction
rxn: [OH](21) + CC=O(99) <=> C[CH]OO(62) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=O(99) <=> CC([O])O(150) origin: R_Addition_MultipleBond
rxn: [OH](21) + CCC(38) <=> O(40) + C[CH]C(28) origin: H_Abstraction
rxn: C[CH]C(28) + CCCCCOO(89) <=> CCC(38) + CCCCCO[O](69) origin: H_Abstraction
rxn: C[CH]O(122) + CCO[O](34) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC[O](96) + CCO[O](34) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]OO(62) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC[O](96) + C[CH]OO(62) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]COO(68) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC[O](96) + [CH2]COO(68) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC=O(99) + CCCC(C)[O](61) <=> C=C[O](120) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=O(99) + CCCC(C)[O](61) <=> C[C]=O(121) + CCCC(C)O(107) origin: H_Abstraction
rxn: C[CH]C(28) + CCCC(C)O(107) <=> CCC(38) + CCCC(C)[O](61) origin: H_Abstraction
rxn: CCC(38) + CCCC(C)[O](61) <=> [CH2]CC(5) + CCCC(C)O(107) origin: H_Abstraction
rxn: C[CH]O(122) + C[CH]C(28) <=> CC=O(99) + CCC(38) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC(5) <=> CC=O(99) + CCC(38) origin: Disproportionation
rxn: CC[O](96) + C[CH]C(28) <=> CC=O(99) + CCC(38) origin: Disproportionation
rxn: CC[O](96) + [CH2]CC(5) <=> CC=O(99) + CCC(38) origin: Disproportionation
rxn: C[CH]C(28) + CCCC(C)OO(58) <=> CCC(38) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: C[CH]C(28) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC(38) + CC[CH]C(C)OO(50) <=> C[CH]C(28) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC(38) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(145) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(146) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC(CC)OOO(114) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](19) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OOO(109) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOOO(115) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](69) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](94) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(128) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(127) + CC(=O)CC(C)OO(154) origin: Peroxyl_Termination
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(155) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(156) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(181) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(182) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(77) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(184) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(185) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(102) origin: R_Addition_MultipleBond
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CC[C]1OC1C(192) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CCC1O[C]1C(194) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + C[CH]C1OC1C(196) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]C1OC1CC(197) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]CC1OC1C(198) origin: H_Abstraction
rxn: C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(155) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(156) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(181) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(182) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(77) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> CC[C]1OC1C(192) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> CCC1O[C]1C(194) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> C[CH]C1OC1C(196) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(197) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(198) + CCCC(C)O(107) origin: H_Abstraction
rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(28) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 10 reactions that the original model does not have. ❌
rxn: CCCC(C)[O](61) + C[CH]CC(C)OO(52) <=> CC=CC(C)OO(109) + CCCC(C)O(128) origin: Disproportionation
rxn: CCCC(C)[O](61) + C[CH]CC(C)OO(52) <=> C=CCC(C)OO(110) + CCCC(C)O(128) origin: Disproportionation
rxn: CCCC(C)[O](61) + C[CH]CC(C)OO(52) <=> CCCC(C)=O(49) + CCCC(C)OO(58) origin: Disproportionation
rxn: CCCC(C)[O](61) + CC[CH]C(C)OO(50) <=> CCC=C(C)OO(116) + CCCC(C)O(128) origin: Disproportionation
rxn: CCCC(C)[O](61) + CC[CH]C(C)OO(50) <=> CC=CC(C)OO(109) + CCCC(C)O(128) origin: Disproportionation
rxn: CCCC(C)[O](61) + CC[CH]C(C)OO(50) <=> CCCC(C)=O(49) + CCCC(C)OO(58) origin: Disproportionation
rxn: CCCC(C)[O](61) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(120) + CCCC(C)O(128) origin: Disproportionation
rxn: CCCC(C)[O](61) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(121) + CCCC(C)O(128) origin: Disproportionation
rxn: CCCC(C)[O](61) + C[CH]C(CC)OO(30) <=> CCCC(C)=O(49) + CCC(CC)OO(21) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](125) <=> C=CC(26) + CC(CC(C)OO)OO(131) origin: Disproportionation
The following observables did not match:
❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1.
⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1}
RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
beep boop this comment was written by a bot :robot:
Regression Testing Results
Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main
python(**vars(ns))
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python
scope = runpy.run_path(script, run_name="main")
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path
pkg_name=pkg_name, script_name=fname)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code
mod_name, mod_spec, pkg_name, script_name)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code
exec(code, run_globals)
File "scripts/checkModels.py", line 296, in
Detailed regression test results.
Regression test aromatics:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:17 Current: Execution time (DD:HH:MM:SS): 00:00:01:22 Reference: Memory used: 2088.43 MB Current: Memory used: 2123.20 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. ✅
✅ 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): 00:00:02:39 Current: Execution time (DD:HH:MM:SS): 00:00:02:45 Reference: Memory used: 2229.71 MB Current: Memory used: 2227.27 MB
liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 37 species. ✅
Original model has 216 reactions.
Test model has 215 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(69) origin: intra_H_migration
liquid_oxidation Failed Edge Comparison ❌
Original model has 202 species.
Test model has 202 species. ✅
Original model has 1613 reactions.
Test model has 1613 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(69) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](31) <=> C[CH]OO(73) origin: intra_H_migration
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
✅ 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): 00:00:01:38 Current: Execution time (DD:HH:MM:SS): 00:00:01:44 Reference: Memory used: 2214.17 MB Current: Memory used: 2225.17 MB
nitrogen Failed Core Comparison ❌
Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 360 reactions. ❌
The tested model has 1 reactions that the original 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 995 reactions.
Test model has 997 reactions. ❌
The tested model has 2 reactions that the original 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
✅ 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): 00:00:02:53 Reference: Memory used: 2080.02 MB Current: Memory used: 2088.89 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. ✅
✅ 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): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:07 Reference: Memory used: 2185.76 MB Current: Memory used: 2184.89 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 ❌
✅ 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): 00:00:00:42 Reference: Memory used: 2342.11 MB Current: Memory used: 2347.27 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): 00:00:03:05 Current: Execution time (DD:HH:MM:SS): 00:00:03:17 Reference: Memory used: 2751.63 MB Current: Memory used: 2744.27 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. ✅
✅ 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): 00:00:07:38 Current: Execution time (DD:HH:MM:SS): 00:00:08:04 Reference: Memory used: 2725.94 MB Current: Memory used: 2723.19 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](36) <=> [OH](21) + CC=O(62) 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 2 reactions that the tested model does not have. ❌
rxn: CCCO[O](34) <=> CC[CH]OO(51) origin: intra_H_migration
rxn: CCO[O](36) <=> C[CH]OO(62) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CCO[O](36) <=> [OH](21) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](35) <=> [OH](21) + CCC=O(50) origin: intra_H_migration
✅ 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 ✅
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Regression Testing Results
Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'
During handling of the above exception, another exception occurred:
Traceback (most recent call last): File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main python(**vars(ns)) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python scope = runpy.run_path(script, run_name="main") File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path pkg_name=pkg_name, script_name=fname) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code mod_name, mod_spec, pkg_name, script_name) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code exec(code, run_globals) File "scripts/checkModels.py", line 296, in error = main() File "scripts/checkModels.py", line 78, in main error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict) File "scripts/checkModels.py", line 92, in check execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs) File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 359, in execute model2.species, model2.reactions = load_chemkin_file(chemkin2, species_dict2, thermo_path=thermo2) File "rmgpy/chemkin.pyx", line 1055, in rmgpy.chemkin.load_chemkin_file _process_duplicate_reactions(reaction_list) File "rmgpy/chemkin.pyx", line 1153, in rmgpy.chemkin._process_duplicate_reactions raise ChemkinError('Mixed kinetics for duplicate reaction {0}.'.format(reaction)) rmgpy.exceptions.ChemkinError: Mixed kinetics for duplicate reaction O2(2) + HOSO2(26) <=> SO3(16) + HO2(10). ⚠️ 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. beep boop this comment was written by a bot 🤖
This is a problem with either diffmodels.py or chemkin.pyx, not the regression testing action. Not sure what could be causing it though.
This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.
This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.
This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.
This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.