v0.2.0

• There are several breaking changes:

  • Changes to the object instantiation API. The former interface
    InterpolationData(seedname) has been changed to
    ``InterpolationData.from_castep(seedname), in anticipation of more codes
    being added which require more varied arguments.
  • Changes to the Debye-Waller calculation API when calculating the structure
    factor. The previous dw_arg kwarg accepted either a seedname or length
    3 list describing a grid. The new kwarg is now dw_data and accepts a
    PhononData or InterpolationData object with the frequencies
    calculated on a grid. This is to make it clearer to the user exactly what
    arguments are being used when calculating phonons on the grid.
  • Changes to parallel functionality. The previous parallel implementation
    based on Python's multiprocessing has been removed and replaced by a
    C/OpenMP version. This has both better performance and is more robust. As
    a result the n_procs kwarg to calculate_fine_phonons has been
    replaced by use_c and n_threads kwargs.

• Improvements:

  • The parallel implementation based on Python's multiprocessing has been
    removed and now uses C/OpenMP which both has better performance and is more
    robust
  • Documentation has been moved to readthedocs and is more detailed
  • Clearer interface for calculating the Debye-Waller factor
  • Better error handling (e.g. empty InterpolationData objects, Matplotlib
    is not installed...)

• Bug fixes:

  • Fix gwidth for DOS not being converted to correct units
  • Fix qwidth for S(Q,w) broadening being incorrectly calculated