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Fix Conda build workflow #671

Merged
merged 1 commit into from
Nov 23, 2024
Merged

Fix Conda build workflow #671

merged 1 commit into from
Nov 23, 2024

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ssun30
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@ssun30 ssun30 commented Nov 21, 2024 •
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Since yesterday (Nov 20, 2024), the Conda build workflow has been failing with the following error message:

/usr/share/miniconda/lib/python3.12/site-packages/conda/base/context.py:198: FutureWarning: Adding 'defaults' to channel list implicitly is deprecated and will be removed in 25.3. 

To remove this warning, please choose a default channel explicitly with conda's regular configuration system, e.g. by adding 'defaults' to the list of channels:

  conda config --add channels defaults

For more information see https://docs.conda.io/projects/conda/en/stable/user-guide/configuration/use-condarc.html

  deprecated.topic(
Traceback (most recent call last):
  File "/usr/share/miniconda/bin/conda-build", line 11, in <module>
    sys.exit(execute())
             ^^^^^^^^^
  File "/usr/share/miniconda/lib/python3.12/site-packages/conda_build/cli/main_build.py", line 593, in execute
    _, parsed = parse_args(args)
                ^^^^^^^^^^^^^^^^
  File "/usr/share/miniconda/lib/python3.12/site-packages/conda_build/cli/main_build.py", line 5[15](https://github.com/ReactionMechanismGenerator/RMG-database/actions/runs/11955016601/job/33352430221#step:6:16), in parse_args
    all(not arg.startswith("--package-format") for arg in args)
                                                          ^^^^
TypeError: 'NoneType' object is not iterable

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.

An issue with how the conda-build command interacts with the anaconda_upload environment variable caused any PR on this repo to upload the built rmgdatabase package to the rmg channel. Now the upload will only trigger with the relase of a stable version.

Finally, the conda-verify package was also added to verify the built package before uploading.

@ssun30 ssun30 self-assigned this Nov 21, 2024
@ssun30 ssun30 added the Priority: High Should be addressed within 1 week label Nov 21, 2024
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Regression Testing Results

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): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:04
Reference: Memory used: 2764.10 MB
Current: Memory used: 2786.90 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): 00:00:02:08
Current: Execution time (DD:HH:MM:SS): 00:00:02:07
Reference: Memory used: 2892.75 MB
Current: Memory used: 2905.62 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](104) + CC(CC(C)OO)O[O](103) <=> 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!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:24
Current: Execution time (DD:HH:MM:SS): 00:00:01:22
Reference: Memory used: 2889.04 MB
Current: Memory used: 2914.13 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 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!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:27
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 2745.53 MB
Current: Memory used: 2763.80 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): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:53
Reference: Memory used: 2848.94 MB
Current: Memory used: 2864.12 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): 00:00:00:35
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 2994.42 MB
Current: Memory used: 2986.40 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): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 3485.04 MB
Current: Memory used: 3488.33 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): 00:00:05:54
Current: Execution time (DD:HH:MM:SS): 00:00:05:53
Reference: Memory used: 3411.28 MB
Current: Memory used: 3414.95 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](21) + 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](36) <=> 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](21) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](36) <=> [OH](21) + CCC=O(50) 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 ✅

beep boop this comment was written by a bot 🤖

@JacksonBurns
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Can you try adding the .condarc file from RMG-Py to the conda build here to get that deprecation warning to go away? Not sure if related.

@ssun30 ssun30 force-pushed the fix_conda_build branch 2 times, most recently from e75b4a8 to ade846d Compare November 22, 2024 17:29
@ssun30 ssun30 mentioned this pull request Nov 22, 2024
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ssun30 commented Nov 22, 2024

Can you try adding the .condarc file from RMG-Py to the conda build here to get that deprecation warning to go away? Not sure if related.

That fixed it. I've opened a mirror PR for RMG-Py but it will require some testing to avoid overwriting the current stable RMG-Py package on the rmg channel.

@ssun30
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ssun30 commented Nov 22, 2024

I have a question before we merge this. This workflow triggers on any pull request and will upload a noarch package with blank version number to the rmg channel. Is this the expected behavior? Is this package not accessed by users and how are the stable versions of the database built?

@ssun30 ssun30 mentioned this pull request Nov 22, 2024
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Regression Testing Results

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): 00:00:01:04
Reference: Memory used: 2759.27 MB
Current: Memory used: 2778.79 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): 00:00:02:10
Current: Execution time (DD:HH:MM:SS): 00:00:02:10
Reference: Memory used: 2891.15 MB
Current: Memory used: 2907.66 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

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): 00:00:01:25
Reference: Memory used: 2887.84 MB
Current: Memory used: 2898.15 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): 00:00:02:25
Reference: Memory used: 2752.20 MB
Current: Memory used: 2759.77 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: 2863.58 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): 00:00:00:36
Reference: Memory used: 2945.59 MB
Current: Memory used: 2958.49 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): 00:00:02:25
Reference: Memory used: 3478.23 MB
Current: Memory used: 3482.03 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: 3417.44 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(128)
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) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](72) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(60) <=> CCCO[O](35) + CCC(37) 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(62) + [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(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> 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 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) + 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: 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) + pentane(2) <=> CCC(37) + CC[CH]CC(7) 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(91) <=> CCC(37) + CCCCCO[O](72) origin: H_Abstraction
rxn: [OH](21) + CC=O(62) <=> O(40) + C=C[O](121) origin: H_Abstraction
rxn: [OH](21) + CC=O(62) <=> O(40) + C[C]=O(122) origin: H_Abstraction
rxn: [OH](21) + CC=O(62) <=> C[CH]OO(66) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=O(62) <=> 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]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](97) + 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](97) + 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](97) + [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](97) + C[CH]C(32) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: CC[O](97) + [CH2]CC(5) <=> CC=O(62) + 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: 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](72) + 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](98) + 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: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176) 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: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(182) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(184) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(186) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(187) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(188) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(84) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(196) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(197) 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: 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(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: CCC1OC1C(154) + CCCC(C)[O](65) <=> CC[C]1OC1C(182) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> CCC1O[C]1C(184) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> C[CH]C1OC1C(186) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(187) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(188) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> C[CH]C=CC(193) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]CC=CC(194) + 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(196) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65) origin: H_Abstraction
rxn: C[C]=CCC(197) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65) 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](98) + 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 ✅

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@ssun30 ssun30 mentioned this pull request Nov 22, 2024
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@JacksonBurns
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These lines are supposed to prevent it from uploading anything except when we push to stable:

RMG-database/.github/workflows/conda_build.yml

Lines 39 to 42 in ade846d

- name: Configure Auto-Upload
if: github.ref == 'refs/heads/stable'
run: |
mamba config --set anaconda_upload yes

Not sure why that isn't working...

@ssun30 ssun30 force-pushed the fix_conda_build branch 2 times, most recently from a836914 to 1dcff5b Compare November 22, 2024 21:11
@ssun30
Fixed Conda build by:
1c22f7d 
>> Setting the condarc file to only use the
conda-forge channel

>> Use Miniforge3 instead of Miniconda3 with the
libmamba solver
@ssun30
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ssun30 commented Nov 22, 2024 •
edited
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These lines are supposed to prevent it from uploading anything except when we push to stable:

RMG-database/.github/workflows/conda_build.yml

Lines 39 to 42 in ade846d

- name: Configure Auto-Upload
if: github.ref == 'refs/heads/stable'
run: |
mamba config --set anaconda_upload yes

Not sure why that isn't working...

This problem is now solved. The workflow will only upload when triggered by push to stable. Pull requests will build the package but not upload. The PR should be ready.

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Regression Testing Results

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): 00:00:01:07
Reference: Memory used: 2759.27 MB
Current: Memory used: 2756.24 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): 00:00:02:10
Current: Execution time (DD:HH:MM:SS): 00:00:02:11
Reference: Memory used: 2891.15 MB
Current: Memory used: 2899.19 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](30) <=> C[CH]OO(70) origin: intra_H_migration

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: 2887.23 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): 00:00:02:29
Reference: Memory used: 2752.20 MB
Current: Memory used: 2751.00 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): 00:00:00:56
Reference: Memory used: 2856.45 MB
Current: Memory used: 2869.05 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): 00:00:00:36
Reference: Memory used: 2945.59 MB
Current: Memory used: 2942.14 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): 00:00:02:27
Reference: Memory used: 3478.23 MB
Current: Memory used: 3492.98 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): 00:00:06:01
Reference: Memory used: 3401.39 MB
Current: Memory used: 3398.02 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(58) <=> 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) + CCCCCOO(89) <=> CCC(37) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(59) <=> CCCO[O](35) + CCC(37) 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: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(37) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CC=O(99) + [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) + CCC(CC)OO(21) <=> CCC(37) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(37) + CC[CH]C(C)OO(50) 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) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(71) + 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 12 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](36) <=> [OH](21) + CCC=O(44) 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 99 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(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](35) <=> CC[CH]OO(45) origin: intra_H_migration
rxn: CCO[O](36) <=> C[CH]OO(62) 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: C[CH]C(32) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(32) + pentane(2) <=> CCC(37) + CC[CH]CC(7) 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) + CCCC(C)OO(58) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C(32) + CCCOO(59) <=> 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(89) <=> CCC(37) + CCCCCO[O](69) 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](22) + CC=O(99) <=> O(40) + C=C[O](120) origin: H_Abstraction
rxn: [OH](22) + CC=O(99) <=> O(40) + C[C]=O(121) origin: H_Abstraction
rxn: [OH](22) + CC=O(99) <=> C[CH]OO(62) origin: R_Addition_MultipleBond
rxn: [OH](22) + CC=O(99) <=> 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]O(122) + CCO[O](36) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC[O](95) + CCO[O](36) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]OO(62) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC[O](95) + C[CH]OO(62) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]COO(68) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC[O](95) + [CH2]COO(68) <=> CC=O(99) + CCOO(71) origin: Disproportionation
rxn: CC=O(99) + CCCC(C)[O](61) <=> C=C[O](120) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=O(99) + CCCC(C)[O](61) <=> C[C]=O(121) + CCCC(C)O(107) origin: H_Abstraction
rxn: C[CH]C(32) + CCCC(C)O(107) <=> CCC(37) + CCCC(C)[O](61) origin: H_Abstraction
rxn: CCC(37) + CCCC(C)[O](61) <=> [CH2]CC(5) + CCCC(C)O(107) origin: H_Abstraction
rxn: C[CH]O(122) + C[CH]C(32) <=> CC=O(99) + CCC(37) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC(5) <=> CC=O(99) + CCC(37) origin: Disproportionation
rxn: CC[O](95) + C[CH]C(32) <=> CC=O(99) + CCC(37) origin: Disproportionation
rxn: CC[O](95) + [CH2]CC(5) <=> CC=O(99) + CCC(37) origin: Disproportionation
rxn: C[CH]C(32) + CCCC(C)OO(58) <=> CCC(37) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CCC(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCC(37) + CC[CH]C(C)OO(50) <=> C[CH]C(32) + CCCC(C)OO(58) 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: C[CH]CC(C)OO(52) + 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(52) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(140) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCC(CC)OOO(114) + 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(109) + 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(115) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](69) + 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](96) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(127) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(126) + CC(=O)CC(C)OO(166) origin: Peroxyl_Termination
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]C1OC1CC(184) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]CC1OC1C(185) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(188) 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: [OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(82) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197) 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(102) origin: R_Addition_MultipleBond
rxn: C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(153) + CCCC(C)[O](61) <=> CC[C]1OC1C(179) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](61) <=> CCC1O[C]1C(181) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](61) <=> C[CH]C1OC1C(183) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(184) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(185) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(193) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(194) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(82) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=[C]CC(196) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: C[C]=CCC(197) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) 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(113) + 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](96) + CCCC(C)[O](61) 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 ✅

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rwest commented Nov 23, 2024

Please update the description at the top of this pull request to describe the change and how it helps. I got a little confused (current message just described the bug report).
Thanks.

But that said, looking at the diff, I don't spot problems.

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ssun30 commented Nov 23, 2024

Please update the description at the top of this pull request to describe the change and how it helps. I got a little confused (current message just described the bug report). Thanks.

But that said, looking at the diff, I don't spot problems.

I have updated the description. As the second point noted, previously every PR on this repo will trigger an upload to the rmg channel. As a result all the active PRs kept overwriting the stable version. We may need to manually build and upload the latest stable version of the rmgdatabase package after merging this PR.

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rwest approved these changes Nov 23, 2024
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Looks appropriate to me. Thanks for explaining it.

@rwest rwest merged commit aceafa2 into main Nov 23, 2024
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@rwest rwest deleted the fix_conda_build branch November 23, 2024 15:14
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