test compatibility fixes in RMS #2543

mjohnson541 · 2023-09-16T03:44:08Z

No description provided.

codecov · 2023-09-16T06:12:43Z

Codecov Report

Merging #2543 (b055911) into main (87b96e1) will not change coverage.
The diff coverage is n/a.

@@           Coverage Diff           @@
##             main    #2543   +/-   ##
=======================================
  Coverage   55.33%   55.33%           
=======================================
  Files         125      125           
  Lines       37140    37140           
=======================================
  Hits        20550    20550           
  Misses      16590    16590

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github-actions · 2023-09-16T06:44:02Z

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): 00:00:01:23
Current: Execution time (DD:HH:MM:SS): 00:00:01:49
Reference: Memory used: 2105.36 MB
Current: Memory used: 2093.50 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

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): 00:00:02:53
Current: Execution time (DD:HH:MM:SS): 00:00:03:37
Reference: Memory used: 2233.58 MB
Current: Memory used: 2215.87 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 215 reactions. ✅

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. ✅

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](104) + CC(CC(C)OO)O[O](103) <=> 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): 00:00:01:44
Current: Execution time (DD:HH:MM:SS): 00:00:02:16
Reference: Memory used: 2206.16 MB
Current: Memory used: 2194.95 MB

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 132 species.
Test model has 132 species. ✅
Original model has 997 reactions.
Test model has 997 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): 00:00:02:49
Current: Execution time (DD:HH:MM:SS): 00:00:03:38
Reference: Memory used: 2073.41 MB
Current: Memory used: 2075.31 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): 00:00:01:09
Current: Execution time (DD:HH:MM:SS): 00:00:01:25
Reference: Memory used: 2192.17 MB
Current: Memory used: 2188.06 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

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}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:43
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 2305.70 MB
Current: Memory used: 2346.36 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 Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: O2(2) + [O]O(4) => [O]OO[O](17) + [H](3) origin: PDepNetwork #5
tested:
rxn: O2(2) + [O]O(4) => [O]OO[O](17) + [H](3) origin: PDepNetwork #5

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-83.19	-61.32	-48.07	-39.17	-27.88	-20.98	-11.59	-6.79
k(T):	-82.04	-60.38	-47.27	-38.46	-27.30	-20.50	-11.24	-6.53

kinetics: Chebyshev(coeffs=[[-39.45,-3.91e-05,-2.721e-05,-1.511e-05],[38.1,-3.967e-05,-2.761e-05,-1.533e-05],[0.4317,-1.786e-05,-1.243e-05,-6.901e-06],[0.1078,-7.486e-06,-5.21e-06,-2.893e-06],[0.02697,-2.978e-06,-2.072e-06,-1.15e-06],[-0.006763,-1.152e-06,-8.017e-07,-4.45e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2000,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
kinetics: Chebyshev(coeffs=[[-38.7,-3.614e-05,-2.516e-05,-1.397e-05],[37.66,-3.773e-05,-2.626e-05,-1.458e-05],[0.396,-1.739e-05,-1.21e-05,-6.721e-06],[0.09623,-7.406e-06,-5.155e-06,-2.862e-06],[0.01887,-2.94e-06,-2.046e-06,-1.136e-06],[-0.003473,-1.16e-06,-8.076e-07,-4.483e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2000,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
Identical kinetics comments:
kinetics:

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:21
Current: Execution time (DD:HH:MM:SS): 00:00:03:58
Reference: Memory used: 2744.09 MB
Current: Memory used: 2726.94 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): 00:00:08:12
Current: Execution time (DD:HH:MM:SS): 00:00:09:52
Reference: Memory used: 2718.02 MB
Current: Memory used: 2723.18 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 233 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](35) <=> [OH](22) + CC=O(62) origin: intra_H_migration

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 206 species. ✅
Original model has 1508 reactions.
Test model has 1508 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: CCCO[O](35) <=> CC[CH]OO(45) origin: intra_H_migration
rxn: CCO[O](34) <=> C[CH]OO(62) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CCO[O](35) <=> [OH](22) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](34) <=> [OH](22) + CCC=O(44) 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!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

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mjohnson541 · 2023-10-01T00:58:31Z

Only for testing

test compatibility fixes in RMS

b055911

mjohnson541 mentioned this pull request Sep 18, 2023

Fix Compatibility with rmgpy ReactionMechanismGenerator/ReactionMechanismSimulator.jl#233

Merged

mjohnson541 closed this Oct 1, 2023

mjohnson541 deleted the mjohnson541-patch-1 branch October 1, 2023 00:58

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test compatibility fixes in RMS #2543

test compatibility fixes in RMS #2543

mjohnson541 commented Sep 16, 2023

codecov bot commented Sep 16, 2023 •

edited

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github-actions bot commented Sep 16, 2023

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:

mjohnson541 commented Oct 1, 2023

test compatibility fixes in RMS #2543

test compatibility fixes in RMS #2543

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mjohnson541 commented Sep 16, 2023

codecov bot commented Sep 16, 2023 • edited Loading

Codecov Report

github-actions bot commented Sep 16, 2023

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:

mjohnson541 commented Oct 1, 2023

codecov bot commented Sep 16, 2023 •

edited

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