Added regression tests for hydrogenbondautocorrel #917
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Ready to merge or do you want to add more? +0.9% is good! |
| class TestHydrogenBondAutocorrel(object): | ||
| def setUp(self): | ||
| u = self.u = mda.Universe(TRZ_psf, TRZ) | ||
| self.H = u.atoms.Hn |
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I wouldn't rely on the quick selectors and rather do explicit select_atoms.
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For some reason, intermittent bonds are not tested, even though you have tests. |
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Ok this can merge once it passes |
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One test failed. Possibly decrease requested comparison accuracy. |
…is into hbondautocorreltests Conflicts: testsuite/MDAnalysisTests/analysis/test_hydrogenbondautocorrel.py
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Ok I redid the test (and was less lazy about it), should pass now. |
jdetle
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Aug 14, 2016
abiedermann
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to abiedermann/mdanalysis
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Oct 26, 2016
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