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1 month ago 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): 00:00:01:08 Reference: Memory used: 2770.46 MB Current: Memory used: 2776.60 MBaromatics Passed Core Comparison ✅
Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅aromatics Passed Edge Comparison ✅
Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison
✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!
### Regression test liquid_oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:02:13
Current: Execution time (DD:HH:MM:SS): 00:00:02:12
Reference: Memory used: 2921.55 MB
Current: Memory used: 2921.56 MB
aromatics Passed Observable Testing ✅
liquid_oxidation Failed Core Comparison ❌
Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 216 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](29) <=> [OH](22) + CC=O(69)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-Rliquid_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 10 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> C[CH]OO(73)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + CC[CH]CCOO(122)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + CCC[CH]COO(121)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + C[CH]CCCOO(123)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(34) + CCCC[CH]OO(138)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCCCOO(124) <=> [CH2]CCOO(70) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](103) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](103) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation The tested model has 2 reactions that the original model does not have. ❌ rxn: `CCO[O](29) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(106) + CCCCCO(130)` origin: Peroxyl_Termination Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R Non-identical kinetics! ❌ original: rxn: `CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.52| 4.27| 4.71| 5.01| 5.39| 5.61| 5.91| 6.06| |k(T): | 7.79| 7.46| 7.21| 7.00| 6.67| 6.41| 5.94| 5.60| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.
Observables Test Case: liquid_oxidation Comparison
✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!
### Regression test nitrogen:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:29
Current: Execution time (DD:HH:MM:SS): 00:00:01:28
Reference: Memory used: 2903.86 MB
Current: Memory used: 2914.02 MB
liquid_oxidation Passed Observable Testing ✅
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!
### Regression test oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:02:32
Current: Execution time (DD:HH:MM:SS): 00:00:02:32
Reference: Memory used: 2771.14 MB
Current: Memory used: 2773.19 MB
nitrogen Passed Observable Testing ✅
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!
### Regression test sulfur:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 2875.79 MB
Current: Memory used: 2868.88 MB
oxidation Passed Observable Testing ✅
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!
### Regression test superminimal:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 2967.34 MB
Current: Memory used: 2996.56 MB
sulfur Passed Observable Testing ✅
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. ✅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!
### Regression test RMS_CSTR_liquid_oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:05:58
Current: Execution time (DD:HH:MM:SS): 00:00:05:58
Reference: Memory used: 3385.09 MB
Current: Memory used: 3384.55 MB
RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌
Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 233 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](35) <=> [OH](22) + CC=O(61)` origin: intra_H_migrationRMS_CSTR_liquid_oxidation Failed Edge Comparison ❌
Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> C[CH]OO(62)` origin: intra_H_migration The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](35) <=> [OH](22) + CC=O(61)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](94) + CCCC(C)[O](61)` origin: Peroxyl_Disproportionation tested: rxn: `CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](91) + CCCC(C)[O](64)` 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!
### Regression test fragment:
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: 2707.01 MB
Current: Memory used: 2702.39 MB
RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
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!
### Regression test RMS_constantVIdealGasReactor_fragment:
Reference: Execution time (DD:HH:MM:SS): 00:00:03:12
Current: Execution time (DD:HH:MM:SS): 00:00:03:04
Reference: Memory used: 3585.36 MB
Current: Memory used: 3604.76 MB
fragment Passed Observable Testing ✅
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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jonwzheng
Related to larger issue of outdated docs in https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2703.
This PR serves to consolidate contributor guidelines in a
CONTRIBUTING.mdfile as described here.