v0.5.0

• New Features:

  • New command-line tool euphonic-powder-map allows generation
    and plotting of powder-averaged S(|q|,w) and DOS maps.
  • New QpointFrequencies object which allows storage of frequencies
    without eigenvectors, meaning that memory usage can be reduced if
    eigenvectors are not required.
  • StructureFactor now has a weights attribute and can be used
    to calculate DOS with calculate_dos and get dispersion with
    get_dispersion
  • Spectrum1D, Spectrum1DCollection and Spectrum2D objects
    have a new metadata attribute, see their docstrings for details
  • Euphonic can now read DOS/PDOS from CASTEP .phonon_dos files with
    Spectrum1D.from_castep_phonon_dos and
    Spectrum1DCollection.from_castep_phonon_dos
  • Adaptive broadening is now available for DOS, which can obtain a
    more representative DOS than standard fixed-width broadening. See
    the docs <https://euphonic.readthedocs.io/en/latest/dos.html#adaptive-broadening>_
    for details
  • Adaptive broadening can be used in the euphonic-dos tool with the
    --adaptive argument

• Improvements:

  • Improved default behaviour for C extension use and number of threads:

    • By default the C extension will be used if it is installed
    • By default the number of threads will be set by
      multiprocessing.cpu_count()
    • The environment variable EUPHONIC_NUM_THREADS can be used to set
      a specific number of threads, which takes priority over
      multiprocessing.cpu_count()
    • fall_back_on_python argument has been removed and superseded by the
      default use_c=None behaviour
    • threadpoolctl.threadpool_limits is used to limit the number of threads
      used by numerical libraries in Euphonic C function calls, resulting in
      better overall performance

  • Command-line interfaces have been refactored, giving a more
    uniform set of options and clearer sections of related arguments
    on the interactive help pages.

    • It is now possible where appropriate to specify Monkhorst-Pack
      sampling with a single-parameter --q-spacing as an
      alternative to setting Monkhorst-Pack divisions. This approach
      will account for the size and shape of reciprocal-lattice cells.

  • Build process tweaks

    • On Linux, the build process will now respect a user-defined
      C-compiler variable CC.

    • On Mac OSX, the build process will now respect a user-defined
      C-compiler variable CC. Homebrew library paths will only be
      set if CC is empty and the brew command is available.

    These tweaks are intended to facilitate Conda packaging.

• Breaking changes:

  • The --q-distance argument to euphonic-intensity-map has
    been renamed to --q-spacing for consistency with other tools.

  • Debye-Waller calculation in euphonic-intensity-map is now
    enabled by setting --temperature, which no longer has a
    default value.

  • Default Monkhorst-Pack meshes (i.e. [6, 6, 6] in euphonic-dos
    and [20, 20, 20] in sample_sphere_structure_factor()) have
    been replaced by default grid-spacing values.

  • The scaling of density of states has changed, due to a change
    in implementation