• 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