- 19 Feb, 2016 1 commit
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Jason Swails authored
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- 26 Jan, 2016 1 commit
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Jason Swails authored
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- 22 Jan, 2016 2 commits
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Jason Swails authored
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Jason Swails authored
called from .travis.yml and stop looking at coverage on pypy, since performance is horrific (4x longer when using coverage).
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- 21 Jan, 2016 1 commit
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Jason Swails authored
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- 20 Jan, 2016 1 commit
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Jason Swails authored
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- 12 Jan, 2016 1 commit
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Jason Swails authored
- Turn on timing for tests to aid in profiling - Make sure we install coverage and nose-timer packages - Turn segid test on in general - Rename several tests - Fix failure caused when OpenMM is not available
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- 17 Oct, 2015 1 commit
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Jason Swails authored
the OS X build into a minimal build with as few packages as possible (this should save ~10 minutes on the aggregate build time, and we were within 1 minute of going over the limit, I believe).
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- 16 Oct, 2015 6 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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- 15 Oct, 2015 1 commit
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Jason Swails authored
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- 22 Sep, 2015 10 commits
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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Hai Nguyen authored
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- 27 Aug, 2015 1 commit
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Jason Swails authored
This fixes a couple subtle bugs from missing imports and a bunch of other minor things tagged by pyflakes. It also adds a pyflakes check to the Travis CI script that will fail if any issues are flagged. However, pyflakes flags a lot of issues that are not really issues, and are IMO the best way to do something. So there is a wrapper script around pyflakes that filters out these "OK" failures (including any failure with 3rd-party libraries that I don't want to modify heavily).
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- 04 Aug, 2015 1 commit
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Jason Swails authored
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- 29 Jul, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
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- 11 Jul, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
setup
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- 10 Jul, 2015 2 commits
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Jason Swails authored
it locally
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Jason Swails authored
Should give faster builds and more memory (!!)
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- 25 Jun, 2015 3 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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- 24 Jun, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
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- 18 Jun, 2015 1 commit
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Jason Swails authored
This makes a number of changes: - numpy is now a hard requirement - coordinates always has shape (frame, natom, 3) - you can set coordinates, and it is reshaped to a (frame, natom, 3) ndarray, and the first frame's coordinates are assigned to the xx, xy, and xz attributes of each atom in the Structure - did the same thing with the 'box' attribute (which is also always a numpy.ndarray now) - add tests for this new functionality
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- 26 Apr, 2015 1 commit
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Jason Swails authored
One of the chamber systems I tested was ~60K atoms. When running 4 instances of the tests, some would occasionally get killed presumably for blowing Travis memory limits (since it had to store all of the raw data, all of the data structures, the OpenMM data structures, and their copies in the running Context). They are still useful tests, IMO, since it gets every component of the CHARMM force field in the chamber files. So add an environment variable option for disabling large tests, and set it in the Travis environment. Also, `unittest.skipIf` (and `unittest.SkipTest`) don't exist before Python 2.7, and ParmEd supports at *least* Python 2.6. So add a hacktastic replacement for the `skipIf` decorator to test/utils.py that behaves *almost* the same way (basically, if the test is skipped, the decorator prints a message and returns; so it still prints "ok" at the end, unlike `unittest.skipIf`). It can't currently decorate a class... we'll see if that's required.
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