Fix Conda build workflow #2737

ssun30 · 2024-11-22T17:54:25Z

This is the mirror PR to this.

Motivation or Problem

The old Conda build workflow to set up Miniconda no longer works due to deprecation of the default channel. Now only the conda-forge channel will be used. Furthermore, the new workflow directly uses Miniforge3 which has built-in mamba solver.

Testing

Currently, this workflow only triggers upon releasing a stable version of RMG-Py. So I've set this PR to WIP until I've tested it to prevent overwriting the current stable RMG-Py package on the rmg channel.

JacksonBurns · 2024-11-22T18:04:12Z

Just FYI that the conda-build workflow doesn't work on RMG-Py, see #2641 which tried to fix it by making RMS optional (now in #2694) and #2636 which attempted to fix it as-is

You can probably just port whatever changes you make in RMG-database into this workflow but don't actually run it or anything, just bring the changes over so we don't forget

github-actions · 2024-11-22T20:21:09Z

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
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): 00:00:01:06
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 2759.27 MB
Current: Memory used: 2760.96 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

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): 00:00:02:08
Reference: Memory used: 2891.15 MB
Current: Memory used: 2894.52 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 1610 reactions.
Test model has 1610 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](29) <=> C[CH]OO(73) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> 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): 00:00:01:28
Current: Execution time (DD:HH:MM:SS): 00:00:01:26
Reference: Memory used: 2887.84 MB
Current: Memory used: 2889.33 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 359 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 reactions.
Test model has 981 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): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 2752.20 MB
Current: Memory used: 2754.82 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): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 2856.45 MB
Current: Memory used: 2853.63 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): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 2945.59 MB
Current: Memory used: 2966.73 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): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:02:23
Reference: Memory used: 3478.23 MB
Current: Memory used: 3487.48 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): 00:00:05:42
Current: Execution time (DD:HH:MM:SS): 00:00:05:52
Reference: Memory used: 3401.39 MB
Current: Memory used: 3408.76 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 37 species. ❌
Original model has 212 reactions.
Test model has 233 reactions. ❌
The tested model has 2 species that the original model does not have. ❌
spc: CCC(37)
spc: C[CH]OCCC(127)
The tested model has 21 reactions that the original model does not have. ❌
rxn: CC=O(62) + [CH2]CC(5) <=> C[CH]OCCC(127) origin: R_Addition_MultipleBond
rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(37) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(60) <=> CCCO[O](34) + CCC(37) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](71) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(37) origin: H_Abstraction
rxn: [OH](22) + CCC(37) <=> O(40) + [CH2]CC(5) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(37) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 197 species.
Test model has 206 species. ❌
Original model has 1421 reactions.
Test model has 1508 reactions. ❌
The tested model has 9 species that the original model does not have. ❌
spc: C[CH]OCC(142)
spc: C=COCCC(143)
spc: [CH2]COCCC(144)
spc: CC[CH]OCC(145)
spc: C[CH]COCC(146)
spc: [CH2]CCOCC(147)
spc: CCCOCC(149)
spc: CC([O])O(150)
spc: C[CH]C(O)CC(202)
The original model has 10 reactions that the tested model does not have. ❌
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(110) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(111) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(30) <=> CCCC(C)=O(48) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CCC=C(C)OO(116) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CC=CC(C)OO(117) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CCCC(C)=O(48) + CCCC(C)OO(60) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> CC=CC(C)OO(117) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> C=CCC(C)OO(123) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> CCCC(C)=O(48) + CCCC(C)OO(60) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](128) <=> C=CC(26) + CC(CC(C)OO)OO(132) origin: Disproportionation
The tested model has 97 reactions that the original model does not have. ❌
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(127) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(127) origin: 1,2_Insertion_carbene
rxn: [H](8) + C=COCCC(143) <=> C[CH]OCCC(127) origin: R_Addition_MultipleBond
rxn: [CH2]COCCC(144) <=> C[CH]OCCC(127) origin: intra_H_migration
rxn: CC[CH]OCC(145) <=> C[CH]OCCC(127) origin: intra_H_migration
rxn: C[CH]COCC(146) <=> C[CH]OCCC(127) origin: intra_H_migration
rxn: [CH2]CCOCC(147) <=> C[CH]OCCC(127) origin: intra_H_migration
rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(37) origin: R_Recombination
rxn: [H](8) + C[CH]C(28) <=> CCC(37) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(37) origin: R_Recombination
rxn: oxygen(1) + CCC(37) <=> [O]O(13) + C[CH]C(28) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(28) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]C(28) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: [O]O(13) + CCC(37) <=> OO(20) + C[CH]C(28) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(37) <=> C[CH]C(28) + CCC(37) origin: H_Abstraction
rxn: C[CH]C(28) + CCC(CC)OO(21) <=> CCC(37) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: C[CH]C(28) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C(28) + CCCOO(60) <=> CCCO[O](34) + CCC(37) origin: H_Abstraction
rxn: CCC(37) + [CH2]CCCC(12) <=> C[CH]C(28) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(28) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](71) origin: H_Abstraction
rxn: [OH](22) + CC=O(62) <=> O(40) + C=C[O](121) origin: H_Abstraction
rxn: [OH](22) + CC=O(62) <=> O(40) + C[C]=O(122) origin: H_Abstraction
rxn: [OH](22) + CC=O(62) <=> C[CH]OO(66) origin: R_Addition_MultipleBond
rxn: [OH](22) + CC=O(62) <=> CC([O])O(150) origin: R_Addition_MultipleBond
rxn: [OH](22) + CCC(37) <=> O(40) + C[CH]C(28) origin: H_Abstraction
rxn: C[CH]C(28) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]O(123) + CCO[O](36) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC[O](93) + CCO[O](36) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]OO(66) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC[O](93) + C[CH]OO(66) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]COO(63) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC[O](93) + [CH2]COO(63) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC=O(62) + CCCC(C)[O](65) <=> C=C[O](121) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=O(62) + CCCC(C)[O](65) <=> C[C]=O(122) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]C(28) + CCCC(C)O(108) <=> CCC(37) + CCCC(C)[O](65) origin: H_Abstraction
rxn: CCC(37) + CCCC(C)[O](65) <=> [CH2]CC(5) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]O(123) + C[CH]C(28) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC(5) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: CC[O](93) + C[CH]C(28) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: CC[O](93) + [CH2]CC(5) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: C[CH]C(28) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(139) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(140) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC(37) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCC(37) + CC[CH]C(C)OO(46) <=> C[CH]C(28) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C(28) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC(CC)OOO(115) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](18) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OOO(110) + 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(116) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](71) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](34) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](95) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](34) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(50) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination
rxn: CCCO[O](34) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(128) + CC(=O)CC(C)OO(166) origin: Peroxyl_Termination
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(178) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(179) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(84) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(181) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(182) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(103) origin: R_Addition_MultipleBond
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + CC[C]1OC1C(189) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + CCC1O[C]1C(191) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + C[CH]C1OC1C(193) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]C1OC1CC(194) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]CC1OC1C(195) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(198) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(168) origin: H_Abstraction
rxn: C[CH]OO(66) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(66) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(63) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(63) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> C[CH]C=CC(178) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]CC=CC(179) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]C=CCC(84) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](65) <=> CC[C]1OC1C(189) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](65) <=> CCC1O[C]1C(191) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](65) <=> C[CH]C1OC1C(193) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(194) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(195) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(28) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

Non-identical kinetics! ❌
original:
rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](65) 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):	3.69	4.39	4.82	5.10	5.45	5.66	5.94	6.08

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=(3.866,'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: 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): 00:00:00:39
Reference: Memory used: 2678.38 MB
Current: Memory used: 2677.50 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): 00:00:03:01
Reference: Memory used: 3664.33 MB
Current: Memory used: 3645.49 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 ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:44
Current: Execution time (DD:HH:MM:SS): 00:00:00:43
Reference: Memory used: 2866.48 MB
Current: Memory used: 2853.78 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

>> Setting the condarc file to only use the conda-forge channel >> Use Miniforge3 instead of Miniconda3 with the libmamba solver

github-actions · 2024-11-23T00:48:31Z

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
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): 00:00:01:06
Current: Execution time (DD:HH:MM:SS): 00:00:01:11
Reference: Memory used: 2759.27 MB
Current: Memory used: 2757.46 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

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): 00:00:02:19
Reference: Memory used: 2891.15 MB
Current: Memory used: 2875.67 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](103) <=> 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](61) + CCCCC[O](127) 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](103) + CCCCCO[O](103) <=> 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(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

Non-identical kinetics! ❌
original:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> 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](61) + CCCCC[O](127) 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

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): 00:00:01:28
Current: Execution time (DD:HH:MM:SS): 00:00:01:30
Reference: Memory used: 2887.84 MB
Current: Memory used: 2891.39 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 133 species.
Test model has 133 species. ✅
Original model has 981 reactions.
Test model has 983 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)
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

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): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:36
Reference: Memory used: 2752.20 MB
Current: Memory used: 2745.42 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): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:58
Reference: Memory used: 2856.45 MB
Current: Memory used: 2853.62 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): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:38
Reference: Memory used: 2945.59 MB
Current: Memory used: 2955.69 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): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:02:34
Reference: Memory used: 3478.23 MB
Current: Memory used: 3486.58 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): 00:00:05:42
Current: Execution time (DD:HH:MM:SS): 00:00:06:14
Reference: Memory used: 3401.39 MB
Current: Memory used: 3415.40 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 37 species. ❌
Original model has 212 reactions.
Test model has 232 reactions. ❌
The tested model has 2 species that the original model does not have. ❌
spc: CCC(37)
spc: C[CH]OCCC(128)
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
The tested model has 21 reactions that the original model does not have. ❌
rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(37) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(60) <=> CCCO[O](35) + CCC(37) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CCCCCO[O](70) origin: H_Abstraction
rxn: [OH](21) + CCC(37) <=> O(40) + [CH2]CC(5) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(37) origin: H_Abstraction
rxn: CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(37) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 197 species.
Test model has 206 species. ❌
Original model has 1421 reactions.
Test model has 1508 reactions. ❌
The tested model has 9 species that the original model does not have. ❌
spc: C[CH]OCC(142)
spc: C=COCCC(143)
spc: [CH2]COCCC(144)
spc: CC[CH]OCC(145)
spc: C[CH]COCC(146)
spc: [CH2]CCOCC(147)
spc: CCCOCC(149)
spc: CC([O])O(150)
spc: C[CH]C(O)CC(202)
The original model has 11 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(110) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(111) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(30) <=> CCCC(C)=O(48) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CCC=C(C)OO(116) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CC=CC(C)OO(117) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CCCC(C)=O(48) + CCCC(C)OO(60) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> CC=CC(C)OO(117) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> C=CCC(C)OO(123) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> CCCC(C)=O(48) + CCCC(C)OO(60) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](128) <=> C=CC(26) + CC(CC(C)OO)OO(132) origin: Disproportionation
The tested model has 98 reactions that the original model does not have. ❌
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) <=> C[CH]OO(63) origin: intra_H_migration
rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(37) origin: R_Recombination
rxn: [H](8) + C[CH]C(32) <=> CCC(37) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(37) origin: R_Recombination
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [H](8) + C=COCCC(143) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: [CH2]COCCC(144) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: CC[CH]OCC(145) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: C[CH]COCC(146) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: [CH2]CCOCC(147) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: oxygen(1) + CCC(37) <=> [O]O(13) + C[CH]C(32) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCC(37) <=> OO(20) + C[CH]C(32) origin: H_Abstraction
rxn: C[CH]C(32) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]C(32) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(32) + CCC(CC)OO(23) <=> CCC(37) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(37) <=> C[CH]C(32) + CCC(37) origin: H_Abstraction
rxn: C[CH]C(32) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C(32) + CCCOO(60) <=> CCCO[O](35) + CCC(37) origin: H_Abstraction
rxn: CCC(37) + [CH2]CCCC(12) <=> C[CH]C(32) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(32) + CCCCCOO(90) <=> CCC(37) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[CH]C(32) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [OH](21) + CC=O(100) <=> O(40) + C=C[O](121) origin: H_Abstraction
rxn: [OH](21) + CC=O(100) <=> O(40) + C[C]=O(122) origin: H_Abstraction
rxn: [OH](21) + CC=O(100) <=> C[CH]OO(63) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=O(100) <=> CC([O])O(150) origin: R_Addition_MultipleBond
rxn: [OH](21) + CCC(37) <=> O(40) + C[CH]C(32) origin: H_Abstraction
rxn: C[CH]O(123) + CCO[O](36) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC[O](97) + CCO[O](36) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]OO(63) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC[O](97) + C[CH]OO(63) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]COO(69) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC[O](97) + [CH2]COO(69) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC=O(100) + CCCC(C)[O](62) <=> C=C[O](121) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=O(100) + CCCC(C)[O](62) <=> C[C]=O(122) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]C(32) + CCCC(C)O(108) <=> CCC(37) + CCCC(C)[O](62) origin: H_Abstraction
rxn: CCC(37) + CCCC(C)[O](62) <=> [CH2]CC(5) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]O(123) + C[CH]C(32) <=> CC=O(100) + CCC(37) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC(5) <=> CC=O(100) + CCC(37) origin: Disproportionation
rxn: CC[O](97) + C[CH]C(32) <=> CC=O(100) + CCC(37) origin: Disproportionation
rxn: CC[O](97) + [CH2]CC(5) <=> CC=O(100) + CCC(37) origin: Disproportionation
rxn: C[CH]C(32) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](91) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(50) + 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(166) origin: Peroxyl_Termination
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(139) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(140) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC(37) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(32) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC(CC)OOO(115) + 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(110) + 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(116) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](70) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(190) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(191) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(193) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(194) 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(103) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(198) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(168) origin: H_Abstraction
rxn: C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(63) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(69) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CC[C]1OC1C(179) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CCC1O[C]1C(181) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> C[CH]C1OC1C(183) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]C1OC1CC(184) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]CC1OC1C(185) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> C[CH]C=CC(190) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]CC=CC(191) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]C=CCC(83) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

Non-identical kinetics! ❌
original:
rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](91) + CCCC(C)[O](62) 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):	3.69	4.39	4.82	5.10	5.45	5.66	5.94	6.08

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=(3.866,'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: 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): 00:00:00:43
Reference: Memory used: 2678.38 MB
Current: Memory used: 2675.41 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): 00:00:03:12
Reference: Memory used: 3664.33 MB
Current: Memory used: 3641.00 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 ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:44
Current: Execution time (DD:HH:MM:SS): 00:00:00:47
Reference: Memory used: 2866.48 MB
Current: Memory used: 2880.95 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

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ssun30 mentioned this pull request Nov 22, 2024

Fix Conda build workflow ReactionMechanismGenerator/RMG-database#671

Merged

ssun30 marked this pull request as draft November 22, 2024 17:55

ssun30 marked this pull request as ready for review November 22, 2024 18:10

ssun30 requested a review from JacksonBurns November 22, 2024 18:11

ssun30 force-pushed the fix_conda_build branch from 88f5b84 to 6dc8c8d Compare November 22, 2024 20:53

Fixed Conda build by:

a483e72

>> Setting the condarc file to only use the conda-forge channel >> Use Miniforge3 instead of Miniconda3 with the libmamba solver

ssun30 force-pushed the fix_conda_build branch from 6dc8c8d to a483e72 Compare November 22, 2024 22:12

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Fix Conda build workflow #2737

Fix Conda build workflow #2737

ssun30 commented Nov 22, 2024

JacksonBurns commented Nov 22, 2024

github-actions bot commented Nov 22, 2024

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

github-actions bot commented Nov 23, 2024

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

Fix Conda build workflow #2737

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Fix Conda build workflow #2737

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ssun30 commented Nov 22, 2024

Motivation or Problem

Testing

JacksonBurns commented Nov 22, 2024

github-actions bot commented Nov 22, 2024

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

github-actions bot commented Nov 23, 2024

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface: