github-actions[bot]
commented
3 months 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): 00:00:01:06 Reference: Memory used: 2770.58 MB Current: Memory used: 2769.22 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): 00:00:02:11
Current: Execution time (DD:HH:MM:SS): 00:00:02:10
Reference: Memory used: 2914.21 MB
Current: Memory used: 2893.46 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](30) <=> [OH](22) + CC=O(72)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 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-inRingliquid_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 2 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> C[CH]OO(73)` origin: intra_H_migration rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(106) + CCCCCO(130)` origin: Peroxyl_Termination The tested model has 5 reactions that the original model does not have. ❌ rxn: `CCO[O](30) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 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!
### Regression test nitrogen:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:28
Current: Execution time (DD:HH:MM:SS): 00:00:01:25
Reference: Memory used: 2911.35 MB
Current: Memory used: 2898.92 MB
liquid_oxidation Passed Observable Testing ✅
nitrogen Passed Core Comparison ✅
Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅nitrogen Passed Edge Comparison ✅
Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 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!
### Regression test oxidation:
Reference: Execution time (DD:HH:MM:SS): 00:00:02:29
Current: Execution time (DD:HH:MM:SS): 00:00:02:27
Reference: Memory used: 2780.83 MB
Current: Memory used: 2768.16 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): 00:00:00:54
Reference: Memory used: 2888.61 MB
Current: Memory used: 2861.67 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
The following observables did not match:
❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.
⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}
### Regression test superminimal:
Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:36
Reference: Memory used: 2969.53 MB
Current: Memory used: 2967.86 MB
sulfur Failed 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): 00:00:05:57
Current: Execution time (DD:HH:MM:SS): 00:00:05:56
Reference: Memory used: 3368.31 MB
Current: Memory used: 3364.85 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](34) <=> [OH](21) + 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 2 reactions that the tested model does not have. ❌ rxn: `CCCO[O](35) <=> [OH](21) + CCC=O(44)` origin: intra_H_migration rxn: `CCO[O](34) <=> C[CH]OO(63)` origin: intra_H_migration The tested model has 2 reactions that the original model does not have. ❌ rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `CCCO[O](36) <=> CC[CH]OO(45)` origin: intra_H_migration
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison
✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!
### 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: 2707.71 MB
Current: Memory used: 2699.89 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): 00:00:03:05
Current: Execution time (DD:HH:MM:SS): 00:00:03:03
Reference: Memory used: 3608.05 MB
Current: Memory used: 3591.85 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 ✅
beep boop this comment was written by a bot :robot:
I'm planning to release pyrms v2.0.0 which will mark a switch to pyjuliacall. This PR prevents current RMG-Py from grabbing the new version it isn't compatible with.