1. 19 Feb, 2016 1 commit
  2. 26 Jan, 2016 1 commit
  3. 22 Jan, 2016 2 commits
  4. 21 Jan, 2016 1 commit
  5. 20 Jan, 2016 1 commit
  6. 12 Jan, 2016 1 commit
    • Jason Swails's avatar
      Tooling enhancements. · cfe139b7
      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
      cfe139b7
  7. 17 Oct, 2015 1 commit
  8. 16 Oct, 2015 6 commits
  9. 15 Oct, 2015 1 commit
  10. 22 Sep, 2015 10 commits
  11. 27 Aug, 2015 1 commit
    • Jason Swails's avatar
      Fixes informed by pyflakes · cde84086
      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).
      cde84086
  12. 04 Aug, 2015 1 commit
  13. 29 Jul, 2015 2 commits
  14. 11 Jul, 2015 2 commits
  15. 10 Jul, 2015 2 commits
  16. 25 Jun, 2015 3 commits
  17. 24 Jun, 2015 2 commits
  18. 18 Jun, 2015 1 commit
    • Jason Swails's avatar
      Add `coordinates` attribute to Structure · 1014d3b6
      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
      1014d3b6
  19. 26 Apr, 2015 1 commit
    • Jason Swails's avatar
      Add an option to skip tests of very large systems. · 8ed47268
      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.
      8ed47268