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Update everything to match MolSSI cookiecutter #424

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merged 6 commits into from
May 24, 2019
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jchodera
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@jchodera jchodera commented May 23, 2019

This PR overhauls the testing infrastructure to match the current MolSSI cookiecutter.

logsumexp has been moved form scipy.misc to scipy.special.

cc: choderalab/yank#1162

@jchodera jchodera requested a review from andrrizzi May 23, 2019 02:52
@jchodera jchodera mentioned this pull request May 23, 2019
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@jchodera
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The one deviation (I know of) is that I'm still using nosetests here since it would take considerable effort to convert all the test generators over to pytest right now.

@jaimergp
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I haven't tried, but pytest should be able to run nosetests just fine.

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The main problem for the conversions will be the many nose generators using yield. As far as I understand, pytest's support for those is shaky.

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Looks great, thanks so much! The tests are currently failing but it looks just a missing dependency so far.

- pyyaml

# Testing
- nose
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I think we'll have to add also nose-timer here to get the --with-timer option working.

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@andrrizzi : Interestingly, we're now seeing segfaults in a different place!

Test method AlchemicalState.apply_to_context. ... python(2864,0x7fff8a436340) malloc: *** error for object 0x7fb943705c38: pointer being freed was not allocated
*** set a breakpoint in malloc_error_break to debug

@jchodera jchodera merged commit 7d83a1a into master May 24, 2019
@andrrizzi andrrizzi deleted the cookiecutter branch May 24, 2019 09:44
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3 participants