"platforms/cuda2/vscode:/vscode.git/clone" did not exist on "c77af6e9bc8e1419f3bba7bd9ef4b213a1d22d44"
  1. 04 Dec, 2017 1 commit
  2. 01 Dec, 2017 1 commit
    • Levi Naden's avatar
      Fix Bond pickling in Python 2.7 · f8624c4e
      Levi Naden authored
      The pickle round trip for the Bond object does not preserve the `type` and `order` parameters in Python 2.7.
      
      Near as I can tell, its because the parent `namedtuple` already has a __getstate__ method, so the default
      of returning the `__dict__` is never given, so `__setstate__` is not called (as default). This leads to pickle
       restoring the state, but never invoking the `__new__` statement, resulting in `type` and `order` being
       lost.
      
       This PR fixes this problem in python 2.7, without breaking python 3.x versions.
      
       Related mdtraj/mdtraj#1308
      f8624c4e
  3. 30 Nov, 2017 3 commits
  4. 28 Nov, 2017 1 commit
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  20. 24 May, 2017 1 commit
    • Jason Swails's avatar
      Add support for flexibleConstraints to ForceField.createSystem · cc03f111
      Jason Swails authored
      There are times when it is helpful to have the energy terms actually
      added to the System even if that degree of freedom is constrained. Other
      parsers (notably the Amber parsers) already support this keyword, so add
      that support to ForceField as well
      
      This also replaces some string-based element detection algorithms with
      whatever the PDB parser does (by comparing directly to atom.element)
      cc03f111
  21. 19 May, 2017 1 commit
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  29. 17 Apr, 2017 1 commit