v0.3.2

• New Features:

  • Added weights as an argument to
    ForceConstants.calculate_qpoint_phonon_modes, this will allow easier
    use of symmetry reduction for calculating density of states, for example.

  • Modules have been added to support spherical averaging from 3D
    q-points to mod(q)

    • euphonic.sampling provides pure functions for the generation of
      points on (2D) unit square and (3D) unit sphere surfaces.
    • A script is provided for visualisation of the different schemes
      implemented in euphonic.sampling. This is primarily intended for
      education and debugging.
    • euphonic.powder provides functions which, given force constants
      data, can use these sampling methods to obtain
      spherically-averaged phonon DOS and coherent structure factor
      data as 1D spectrum objects. (It is anticipated that this module
      will grow to include schemes beyond this average over a single
      sphere.)

  • Added Crystal.to_spglib_cell convenience function

• Changes:

  • The Scripts folder has been removed. Command-line tools are now
    located in the euphonic.cli module. The entry-points are managed
    in setup.py, and each tool has the prefix "euphonic-" to avoid
    namespace clashes with other tools on the user's
    computer. (e.g. euphonic-dos)
  • From an interactive shell with tab-completion, one can find all
    the euphonic tools by typing "euphonic-".
  • Changed arguments for util.get_qpoint_labels(Crystal, qpts)
    to util.get_qpoint_labels(qpts, cell=None) where
    cell = Crystal.to_spglib_cell()

• Bug fixes:

  • Correctly convert from Phonopy's q-point weight convention to Euphonic's
    when reading from mesh.yaml (see
    7509043 <https://github.com/pace-neutrons/Euphonic/commit/7509043>_)
  • Avoid IndexError in ForceConstants.calculate_qpoint_phonon_modes when
    there is only one q-point (which is gamma) and splitting=True