Fix calculate check2 #1
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danielhollas
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Nov 2, 2024
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| Config.orca_keywords = ['PBE', 'def2-SVP', 'EnGrad'] | ||
| Config.gaussian_keywords = ['B3LYP', '6-31G(d)', 'Force'] |
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Suggested change
| Config.orca_keywords = ['PBE', 'def2-SVP', 'EnGrad'] | |
| Config.gaussian_keywords = ['B3LYP', '6-31G(d)', 'Force'] | |
| gauss_kws = Config.gaussian_keywords | |
| orca_kws = Config.orca_keywords | |
| Config.orca_keywords = ['PBE', 'def2-SVP', 'EnGrad'] | |
| Config.gaussian_keywords = ['B3LYP', '6-31G(d)', 'Force'] | |
| yield | |
| Config.gaussian_keywords = gauss_kws | |
| Config.orca_keywords = orca_kws |
https://docs.pytest.org/en/latest/how-to/fixtures.html#teardown-cleanup-aka-fixture-finalization
danielhollas
reviewed
Nov 3, 2024
tests/test_calculate.py
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| def test_gaussian_keywords_no_config(): | ||
| """Test _gaussian_keywords raises ValueError when Gaussian keywords are not set""" | ||
| Config.gaussian_keywords = None |
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default is now None so we should not set it here
Suggested change
| Config.gaussian_keywords = None |
danielhollas
reviewed
Nov 3, 2024
tests/test_calculate.py
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| def test_orca_keywords_no_config(): | ||
| """Test _orca_keywords raises ValueError when ORCA keywords are not set""" | ||
| Config.orca_keywords = None |
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Suggested change
| Config.orca_keywords = None |
danielhollas
reviewed
Nov 3, 2024
tests/test_calculate.py
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| run_autode(configuration, method_name='mock_method', n_cores=1) | ||
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| captured = capsys.readouterr() | ||
| assert 'Failed to calculate the energy' in captured.out |
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Suggested change
| assert 'Failed to calculate the energy' in captured.out | |
| assert 'Failed to calculate the energy' in captured.err |
danielhollas
reviewed
Nov 3, 2024
| def test_orca_keywords_success(set_config): | ||
| """Test _orca_keywords retrieves the ORCA keywords from Config""" | ||
| keywords = _orca_keywords() | ||
| assert keywords == Config.orca_keywords |
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Does it still fail if you try this?
Suggested change
| assert keywords == Config.orca_keywords | |
| assert keywords._list == Config.orca_keywords._list |
danielhollas
reviewed
Nov 3, 2024
| _method_and_keywords('invalid_method') | ||
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| def test_orca_keywords_success(set_config): |
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Suggested change
| def test_orca_keywords_success(set_config): | |
| @pytest.mark.xfail | |
| def test_orca_keywords_success(set_config): |
* Move all test to new folder * Test only mlptrain folder * Add fixtures * Remove molecules.py
…into fix_calculate_check2
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