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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Replace a few packages maintained by us to their conda-forge version #2624

Closed xiaoruiDong closed 9 months ago

xiaoruiDong commented 9 months ago

A draft PR for testing if we can switch grof2dot, numdifftools, quantities to the conda-forge version.

github-actions[bot] commented 9 months ago

Regression Testing Results

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

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:06 Current: Execution time (DD:HH:MM:SS): 00:00:01:06 Reference: Memory used: 3046.68 MB Current: Memory used: 3082.26 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C1=CC2C=CC=1C=C2` tested: `C1=CC2C=CC=1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) Non-identical kinetics! ❌ original: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| |k(T): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| |k(T): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| |k(T): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| |k(T): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| |k(T): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| |k(T): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| |k(T): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| |k(T): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| |k(T): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| |k(T): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| |k(T): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")` kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:11 Current: Execution time (DD:HH:MM:SS): 00:00:02:10 Reference: Memory used: 3172.25 MB Current: Memory used: 3171.66 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 215 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](61) + 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 1618 reactions. Test model has 1610 reactions. ❌ The original model has 9 reactions that the tested model does not have. ❌ rxn: `[CH2]CCOO(77) + CCCCCOO(105) <=> CCCOO(36) + CC[CH]CCOO(108)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCOO(105) <=> CCCOO(36) + CCC[CH]COO(107)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCOO(105) <=> CCCOO(36) + C[CH]CCCOO(109)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCOO(105) <=> CCCOO(36) + CCCC[CH]OO(134)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCCCOO(110) <=> [CH2]CCOO(77) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(183) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(184) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(183) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(184) + CCCCCO(130)` origin: Disproportionation The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC=O(120) + CCCCCO(130)` origin: Peroxyl_Termination 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](61) + 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 Non-identical kinetics! ❌ original: rxn: `CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129)` origin: Peroxyl_Disproportionation tested: rxn: `CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.79| 7.46| 7.21| 7.00| 6.67| 6.41| 5.94| 5.60| |k(T): | 3.52| 4.27| 4.71| 5.01| 5.39| 5.61| 5.91| 6.06| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:25 Current: Execution time (DD:HH:MM:SS): 00:00:01:23 Reference: Memory used: 3157.02 MB Current: Memory used: 3164.08 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 Passed Edge Comparison ✅ Original model has 132 species. Test model has 132 species. ✅ Original model has 995 reactions. Test model has 995 reactions. ✅
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: 3028.77 MB Current: Memory used: 3033.46 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): 00:00:00:56 Current: Execution time (DD:HH:MM:SS): 00:00:00:53 Reference: Memory used: 3141.56 MB Current: Memory used: 3144.54 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): 00:00:00:34 Reference: Memory used: 3252.52 MB Current: Memory used: 3254.47 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): 00:00:02:33 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3687.07 MB Current: Memory used: 3693.71 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:06:17 Current: Execution time (DD:HH:MM:SS): 00:00:05:47 Reference: Memory used: 3660.57 MB Current: Memory used: 3613.72 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 35 species. ❌ Original model has 233 reactions. Test model has 212 reactions. ❌ The original model has 2 species that the tested model does not have. ❌ spc: CCC(37) spc: C[CH]OCCC(128) The original model has 21 reactions that the tested 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(60) <=> CCC(37) + CCCC(C)O[O](33)` 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(59) <=> CCCO[O](35) + CCC(37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[OH](22) + 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(62) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]CC(5) + CCCC(C)OO(60) <=> CCC(37) + C[CH]CC(C)OO(51)` 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) + CCCC(C)OO(60) <=> CCC(37) + CC[CH]C(C)OO(49)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148)` 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: `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 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(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) + 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(136) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(137) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(138) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]OCC(139) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `C[CH]COCC(140) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `[CH2]CCOCC(141) <=> 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: `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: `[O]O(13) + CCC(37) <=> OO(20) + C[CH]C(32)` origin: H_Abstraction rxn: `C[CH]C(32) + CCC(CC)OO(21) <=> CCC(37) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(37) <=> C[CH]C(32) + CCC(37)` origin: H_Abstraction rxn: `C[CH]C(32) + CCCOO(59) <=> CCCO[O](35) + CCC(37)` origin: H_Abstraction rxn: `C[CH]C(32) + CCCC(C)OO(60) <=> CCC(37) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CCCC(12) <=> C[CH]C(32) + pentane(2)` 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(32)` origin: H_Abstraction rxn: `C[CH]C(32) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](71)` 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: `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(32) + 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(32) <=> 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(32) <=> 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(32) + CCCC(C)OO(60) <=> CCC(37) + C[CH]CC(C)OO(51)` origin: H_Abstraction rxn: `CCC(37) + CC[CH]C(C)OO(49) <=> C[CH]C(32) + CCCC(C)OO(60)` 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(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(51) + 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(51) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(146) + CC(CC(C)OO)OO(171)` origin: Disproportionation 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](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](95) + CC([O])CC(C)OO(172)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(44) + 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(162)` origin: Peroxyl_Termination rxn: `[OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176)` origin: H_Abstraction rxn: `[OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(163)` origin: H_Abstraction rxn: `[OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(164)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(181)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(182)` 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(184)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(185)` 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(154) <=> O(40) + CC[C]1OC1C(192)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(194)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(196)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(197)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(198)` 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: `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(176) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(163) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(164) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](65) <=> C[CH]C=CC(181) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]CC=CC(182) + 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(184) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> CC[C]1OC1C(192) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> CCC1O[C]1C(194) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> C[CH]C1OC1C(196) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(197) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(198) + 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 The tested model has 10 reactions that the original model does not have. ❌ rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(110) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(111) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> CCCC(C)=O(52) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(116) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(117) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(53) <=> CCCC(C)=O(52) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]CC(C)OO(55) <=> CC=CC(C)OO(117) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]CC(C)OO(55) <=> C=CCC(C)OO(123) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]CC(C)OO(55) <=> CCCC(C)=O(52) + 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
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison 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 ❌
### Regression test fragment: 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: 2959.85 MB Current: Memory used: 2959.56 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): 00:00:03:13 Current: Execution time (DD:HH:MM:SS): 00:00:03:06 Reference: Memory used: 3867.59 MB Current: Memory used: 3826.55 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

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codecov[bot] commented 9 months ago

Codecov Report

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Project coverage is 55.16%. Comparing base (0455970) to head (af8cf78).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #2624 +/- ## ======================================= Coverage 55.16% 55.16% ======================================= Files 125 125 Lines 37020 37020 ======================================= Hits 20422 20422 Misses 16598 16598 ```

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