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Test Regression Example added in 2514 #2655

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Double checking that #2514 was successful.

This has to be done after the fact because we had to wait for main to run the CI to have a reference result.

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github-actions bot commented May 3, 2024

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.
Traceback (most recent call last):
File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute
surface_path1 = kwargs['surface_path1']
KeyError: 'surface_path1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main
python(**vars(ns))
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python
scope = runpy.run_path(script, run_name="main")
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path
pkg_name=pkg_name, script_name=fname)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code
mod_name, mod_spec, pkg_name, script_name)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code
exec(code, run_globals)
File "scripts/checkModels.py", line 308, in
error = main()
File "scripts/checkModels.py", line 78, in main
error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict)
File "scripts/checkModels.py", line 92, in check
execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs)
File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 358, in execute
model1.species, model1.reactions = load_chemkin_file(chemkin1, species_dict1, thermo_path=thermo1)
File "rmgpy/chemkin.pyx", line 1027, in rmgpy.chemkin.load_chemkin_file
species_list, species_dict, species_aliases, reaction_list = parse_file(path)
File "rmgpy/chemkin.pyx", line 992, in rmgpy.chemkin.load_chemkin_file.parse_file
with open(path, 'r') as f:
FileNotFoundError: [Errno 2] No such file or directory: 'stable_regression_results/minimal_surface/chemkin/chem_annotated.inp'
Traceback (most recent call last):
File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute
surface_path1 = kwargs['surface_path1']
KeyError: 'surface_path1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main
python(**vars(ns))
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python
scope = runpy.run_path(script, run_name="main")
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path
pkg_name=pkg_name, script_name=fname)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code
mod_name, mod_spec, pkg_name, script_name)
File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code
exec(code, run_globals)
File "scripts/checkModels.py", line 308, in
error = main()
File "scripts/checkModels.py", line 78, in main
error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict)
File "scripts/checkModels.py", line 92, in check
execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs)
File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 358, in execute
model1.species, model1.reactions = load_chemkin_file(chemkin1, species_dict1, thermo_path=thermo1)
File "rmgpy/chemkin.pyx", line 982, in rmgpy.chemkin.load_chemkin_file
species_dict = load_species_dictionary(dictionary_path, generate_resonance_structures=generate_resonance_structures)
File "rmgpy/chemkin.pyx", line 872, in rmgpy.chemkin.load_species_dictionary
with open(path, 'r') as f:
FileNotFoundError: [Errno 2] No such file or directory: 'stable_regression_results/minimal_surface/chemkin/species_edge_dictionary.txt'
⚠️ 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): 00:00:01:06
Reference: Memory used: 2782.56 MB
Current: Memory used: 2775.95 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: 2914.40 MB
Current: Memory used: 2914.54 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 216 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) 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) <=> C[CH]OO(70) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) 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): 00:00:01:21
Current: Execution time (DD:HH:MM:SS): 00:00:01:23
Reference: Memory used: 2907.08 MB
Current: Memory used: 2901.26 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): 00:00:02:20
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 2773.59 MB
Current: Memory used: 2772.02 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): 00:00:00:53
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 2870.85 MB
Current: Memory used: 2875.10 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): 00:00:00:36
Reference: Memory used: 2953.68 MB
Current: Memory used: 2988.53 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): 00:00:02:22
Current: Execution time (DD:HH:MM:SS): 00:00:02:25
Reference: Memory used: 3450.77 MB
Current: Memory used: 3450.17 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): 00:00:05:56
Current: Execution time (DD:HH:MM:SS): 00:00:06:01
Reference: Memory used: 3392.12 MB
Current: Memory used: 3368.94 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 232 reactions. ✅

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 1 reactions that the tested model does not have. ❌
rxn: CCCO[O](35) <=> [OH](21) + CCC=O(44) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCO[O](35) <=> 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!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 2699.84 MB
Current: Memory used: 2694.34 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:59
Current: Execution time (DD:HH:MM:SS): 00:00:03:06
Reference: Memory used: 3592.57 MB
Current: Memory used: 3599.99 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:07
Reference: Memory used: 2892.65 MB
Current: Memory used: 2901.28 MB

minimal_surface Failed Core Comparison ❌
minimal_surface Failed Edge Comparison ❌
Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

@JacksonBurns
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@sevyharris looks like there is a small error with the new regression test, could you take a look?

@sevyharris
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@sevyharris looks like there is a small error with the new regression test, could you take a look?

Here's my patch for the problem:
#2656

We'll see in about an hour if it actually fixes the minimal_surface regression test.

@JacksonBurns
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Closing in favor of #2656

@JacksonBurns JacksonBurns deleted the test/new_ci branch May 3, 2024 21:04
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2 participants