Print output to debug the TestEvalModel unit test

[rwest]

This unit test is failing on Travis only on Python 3.6 but not Python 3.5 on PR #20,
and we can't make sense of why. This is mostly a "no change" pull request to trigger
the CI tests, but I added a print(output) statement to help debug.

[rwest]

On the Python 3.6 stack in Travis the tests fail .

______________________________ TestEvalModel.test ______________________________
2495
2496self = <pyteck.tests.test_eval_model.TestEvalModel object at 0x7fd809071a58>
2497
2498    def test(self):
2499        """Test overall evaluation of model.
2500        """
2501    
2502        with TemporaryDirectory() as temp_dir:
2503            output = eval_model.evaluate_model(
2504                model_name='h2o2.cti',
2505                spec_keys_file=self.relative_location('spec_keys.yaml'),
2506                dataset_file=self.relative_location('dataset_file.txt'),
2507                data_path=self.relative_location(''),
2508                model_path='',
2509                results_path=temp_dir,
2510                num_threads=1,
2511                skip_validation=True
2512                )
2513            print(output)
2514>           assert numpy.isclose(output['average error function'], 58.78211242028232, rtol=1.e-3)
2515E           assert False
2516E            +  where False = <function isclose at 0x7fd80f60f048>(58.882651168057734, 58.78211242028232, rtol=0.001)
2517E            +    where <function isclose at 0x7fd80f60f048> = numpy.isclose
2518
2519pyteck/tests/test_eval_model.py:223: AssertionError

We get this output:
{'model': 'h2o2.cti', 'datasets': [{'dataset': 'testfile_st.yaml', 'dataset_id': 0, 'standard deviation': 0.1, 'datapoints': [{'experimental ignition delay': '0.00047154 second', 'simulated ignition delay': '0.000999806876854139 second', 'temperature': '1164.48 kelvin', 'pressure': '220000.0 pascal', 'composition': [{'InChI': '1S/H2/h1H', 'species-name': 'H2', 'amount': '0.00444'}, {'InChI': '1S/O2/c1-2', 'species-name': 'O2', 'amount': '0.00556'}, {'InChI': '1S/Ar', 'species-name': 'Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'experimental ignition delay': '0.00044803 second', 'simulated ignition delay': '0.0009972202043260416 second', 'temperature': '1164.97 kelvin', 'pressure': '220000.0 pascal', 'composition': [{'InChI': '1S/H2/h1H', 'species-name': 'H2', 'amount': '0.00444'}, {'InChI': '1S/O2/c1-2', 'species-name': 'O2', 'amount': '0.00556'}, {'InChI': '1S/Ar', 'species-name': 'Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'experimental ignition delay': '0.00029157 second', 'simulated ignition delay': '0.0005734834427541362 second', 'temperature': '1264.2 kelvin', 'pressure': '220000.0 pascal', 'composition': [{'InChI': '1S/H2/h1H', 'species-name': 'H2', 'amount': '0.00444'}, {'InChI': '1S/O2/c1-2', 'species-name': 'O2', 'amount': '0.00556'}, {'InChI': '1S/Ar', 'species-name': 'Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'experimental ignition delay': '0.00020593 second', 'simulated ignition delay': '0.000421523255121319 second', 'temperature': '1332.57 kelvin', 'pressure': '220000.0 pascal', 'composition': [{'InChI': '1S/H2/h1H', 'species-name': 'H2', 'amount': '0.00444'}, {'InChI': '1S/O2/c1-2', 'species-name': 'O2', 'amount': '0.00556'}, {'InChI': '1S/Ar', 'species-name': 'Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'experimental ignition delay': '8.811e-05 second', 'simulated ignition delay': '0.0002116988585442861 second', 'temperature': '1519.18 kelvin', 'pressure': '220000.0 pascal', 'composition': [{'InChI': '1S/H2/h1H', 'species-name': 'H2', 'amount': '0.00444'}, {'InChI': '1S/O2/c1-2', 'species-name': 'O2', 'amount': '0.00556'}, {'InChI': '1S/Ar', 'species-name': 'Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}], 'error function': 58.882651168057734, 'absolute deviation': 7.64207193590874}], 'average error function': 58.882651168057734, 'error function standard deviation': 0.0, 'average deviation function': 7.64207193590874}

[rwest]

The passing version, on Python 3.5, has this output:
{'datasets': [{'datapoints': [{'simulated ignition delay': '0.0009996030198605602 second', 'experimental ignition delay': '0.00047154 second', 'pressure': '220000.0 pascal', 'temperature': '1164.48 kelvin', 'composition': [{'species-name': 'H2', 'InChI': '1S/H2/h1H', 'amount': '0.00444'}, {'species-name': 'O2', 'InChI': '1S/O2/c1-2', 'amount': '0.00556'}, {'species-name': 'Ar', 'InChI': '1S/Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'simulated ignition delay': '0.0009954820845162022 second', 'experimental ignition delay': '0.00044803 second', 'pressure': '220000.0 pascal', 'temperature': '1164.97 kelvin', 'composition': [{'species-name': 'H2', 'InChI': '1S/H2/h1H', 'amount': '0.00444'}, {'species-name': 'O2', 'InChI': '1S/O2/c1-2', 'amount': '0.00556'}, {'species-name': 'Ar', 'InChI': '1S/Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'simulated ignition delay': '0.0005738392264714885 second', 'experimental ignition delay': '0.00029157 second', 'pressure': '220000.0 pascal', 'temperature': '1264.2 kelvin', 'composition': [{'species-name': 'H2', 'InChI': '1S/H2/h1H', 'amount': '0.00444'}, {'species-name': 'O2', 'InChI': '1S/O2/c1-2', 'amount': '0.00556'}, {'species-name': 'Ar', 'InChI': '1S/Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'simulated ignition delay': '0.0004209878446795384 second', 'experimental ignition delay': '0.00020593 second', 'pressure': '220000.0 pascal', 'temperature': '1332.57 kelvin', 'composition': [{'species-name': 'H2', 'InChI': '1S/H2/h1H', 'amount': '0.00444'}, {'species-name': 'O2', 'InChI': '1S/O2/c1-2', 'amount': '0.00556'}, {'species-name': 'Ar', 'InChI': '1S/Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}, {'simulated ignition delay': '0.0002114426078483022 second', 'experimental ignition delay': '8.811e-05 second', 'pressure': '220000.0 pascal', 'temperature': '1519.18 kelvin', 'composition': [{'species-name': 'H2', 'InChI': '1S/H2/h1H', 'amount': '0.00444'}, {'species-name': 'O2', 'InChI': '1S/O2/c1-2', 'amount': '0.00556'}, {'species-name': 'Ar', 'InChI': '1S/Ar', 'amount': '0.99'}], 'composition type': 'mole fraction'}], 'dataset': 'testfile_st.yaml', 'absolute deviation': 7.634451187255257, 'dataset_id': 0, 'error function': 58.75871579871307, 'standard deviation': 0.1}], 'model': 'h2o2.cti', 'average deviation function': 7.634451187255257, 'error function standard deviation': 0.0, 'average error function': 58.75871579871307}

and here's the diff. annoyingly, the dictionaries are unsorted

1,10c1,5
< broken {
< 'model': 'h2o2.cti'
<  'datasets': [{
< 'dataset': 'testfile_st.yaml'
<  'dataset_id': 0
<  'standard deviation': 0.1
<  'datapoints': [{
< 'experimental ignition delay': '0.00047154 second'
<  'simulated ignition delay': '0.000999806876854139 second'
<  'temperature': '1164.48 kelvin'
---
> working {
> 'datasets': [{
> 'datapoints': [{
> 'simulated ignition delay': '0.0009996030198605602 second'
>  'experimental ignition delay': '0.00047154 second'
11a7
>  'temperature': '1164.48 kelvin'
13,14c9,10
< 'InChI': '1S/H2/h1H'
<  'species-name': 'H2'
---
> 'species-name': 'H2'
>  'InChI': '1S/H2/h1H'
18,19c14,15
< 'InChI': '1S/O2/c1-2'
<  'species-name': 'O2'
---
> 'species-name': 'O2'
>  'InChI': '1S/O2/c1-2'
23,24c19,20
< 'InChI': '1S/Ar'
<  'species-name': 'Ar'
---
> 'species-name': 'Ar'
>  'InChI': '1S/Ar'
30,32c26,27
< 'experimental ignition delay': '0.00044803 second'
<  'simulated ignition delay': '0.0009972202043260416 second'
<  'temperature': '1164.97 kelvin'
---
> 'simulated ignition delay': '0.0009954820845162022 second'
>  'experimental ignition delay': '0.00044803 second'
33a29
>  'temperature': '1164.97 kelvin'
35,36c31,32
< 'InChI': '1S/H2/h1H'
<  'species-name': 'H2'
---
> 'species-name': 'H2'
>  'InChI': '1S/H2/h1H'
40,41c36,37
< 'InChI': '1S/O2/c1-2'
<  'species-name': 'O2'
---
> 'species-name': 'O2'
>  'InChI': '1S/O2/c1-2'
45,46c41,42
< 'InChI': '1S/Ar'
<  'species-name': 'Ar'
---
> 'species-name': 'Ar'
>  'InChI': '1S/Ar'
52,54c48,49
< 'experimental ignition delay': '0.00029157 second'
<  'simulated ignition delay': '0.0005734834427541362 second'
<  'temperature': '1264.2 kelvin'
---
> 'simulated ignition delay': '0.0005738392264714885 second'
>  'experimental ignition delay': '0.00029157 second'
55a51
>  'temperature': '1264.2 kelvin'
57,58c53,54
< 'InChI': '1S/H2/h1H'
<  'species-name': 'H2'
---
> 'species-name': 'H2'
>  'InChI': '1S/H2/h1H'
62,63c58,59
< 'InChI': '1S/O2/c1-2'
<  'species-name': 'O2'
---
> 'species-name': 'O2'
>  'InChI': '1S/O2/c1-2'
67,68c63,64
< 'InChI': '1S/Ar'
<  'species-name': 'Ar'
---
> 'species-name': 'Ar'
>  'InChI': '1S/Ar'
74,76c70,71
< 'experimental ignition delay': '0.00020593 second'
<  'simulated ignition delay': '0.000421523255121319 second'
<  'temperature': '1332.57 kelvin'
---
> 'simulated ignition delay': '0.0004209878446795384 second'
>  'experimental ignition delay': '0.00020593 second'
77a73
>  'temperature': '1332.57 kelvin'
79,80c75,76
< 'InChI': '1S/H2/h1H'
<  'species-name': 'H2'
---
> 'species-name': 'H2'
>  'InChI': '1S/H2/h1H'
84,85c80,81
< 'InChI': '1S/O2/c1-2'
<  'species-name': 'O2'
---
> 'species-name': 'O2'
>  'InChI': '1S/O2/c1-2'
89,90c85,86
< 'InChI': '1S/Ar'
<  'species-name': 'Ar'
---
> 'species-name': 'Ar'
>  'InChI': '1S/Ar'
96,98c92,93
< 'experimental ignition delay': '8.811e-05 second'
<  'simulated ignition delay': '0.0002116988585442861 second'
<  'temperature': '1519.18 kelvin'
---
> 'simulated ignition delay': '0.0002114426078483022 second'
>  'experimental ignition delay': '8.811e-05 second'
99a95
>  'temperature': '1519.18 kelvin'
101,102c97,98
< 'InChI': '1S/H2/h1H'
<  'species-name': 'H2'
---
> 'species-name': 'H2'
>  'InChI': '1S/H2/h1H'
106,107c102,103
< 'InChI': '1S/O2/c1-2'
<  'species-name': 'O2'
---
> 'species-name': 'O2'
>  'InChI': '1S/O2/c1-2'
111,112c107,108
< 'InChI': '1S/Ar'
<  'species-name': 'Ar'
---
> 'species-name': 'Ar'
>  'InChI': '1S/Ar'
117,118c113,117
<  'error function': 58.882651168057734
<  'absolute deviation': 7.64207193590874
---
>  'dataset': 'testfile_st.yaml'
>  'absolute deviation': 7.634451187255257
>  'dataset_id': 0
>  'error function': 58.75871579871307
>  'standard deviation': 0.1
120c119,120
<  'average error function': 58.882651168057734
---
>  'model': 'h2o2.cti'
>  'average deviation function': 7.634451187255257
122,123c122,123
<  'average deviation function': 7.64207193590874
< }
\ No newline at end of file
---
>  'average error function': 58.75871579871307
> }
(default) Richards-iMac:Desktop rwest$ 

[rwest]

Converted them to json and used http://www.jsondiff.com
The simulated ignition delays are subtly different. Not a bug, just a precision difference.

I suggest we just relax the tolerance on the test?