v0.6.0

• Euphonic can now calculate neutron-weighted partial density of states, and
  has new Spectra features to handle PDOS data:

  • Added QpointPhononModes.calculate_pdos method
  • Added QpointFrequencies.calculate_dos_map method
  • New Spectrum1D.__add__ method, which adds 2 spectra together
  • New Spectrum1DCollection.__add__ method, which concatenates 2 collections
  • Enabled indexing of Spectrum1DCollection by a sequence
  • Added Spectrum1DCollection.group_by method, which allows grouping and
    summing spectra by metadata keys e.g. group_by('species')
  • Added Spectrum1DCollection.select method, which allows selection
    of spectra by metadata keys e.g. select(species='Si')
  • Added Spectrum1DCollection.sum method, which sums all spectra in a
    collection
  • Added -w={'coherent-dos','incoherent-dos','coherent-plus-incoherent-dos'}
    neutron-weighted PDOS options to euphonic-dos and euphonic-powder-map
  • Added --pdos options for plotting specific species PDOS to
    euphonic-dos and euphonic-powder-map
  • Deprecated --weights command-line argument in favour of --weighting
    for consistency with calculate_pdos

• Improvements:

  • LICENSE and CITATION.cff <https://citation-file-format.github.io/>_
    files are now included in Euphonic's installation
  • Add ability to interactively change the colormap intensity limits
    in euphonic-powder-map
  • euphonic-optimise-dipole-parameter can now read from Phonopy sources
  • euphonic-optimise-dipole-parameter can now also be used for non-polar
    materials to get general per-qpoint timings
  • Dimensioned Euphonic properties (e.g. frequencies, cell_vectors)
    now have setters so can be set, previously this would raise an
    AttributeError

• Changes:

  • The units of density of states as produced by calculate_dos have
    changed from dimensionless to 1/energy
  • The scaling of density of states has also changed. Previously the
    integration would sum to 1 (if the x_data were converted to Hartree
    units), now the integration will sum to 3N in the same units as x_data
  • StructureFactor.structure_factors have been changed to be in absolute
    units per atom (rather than per unit cell) so will have changed by a
    factor of 1/2*n_atoms, this formulation change has been reflected in the
    calculate_structure_factor docstring
  • The default unit of StructureFactor.structure_factors has been changed
    from angstrom**2 to millibarn
  • The unit of S(Q,w) as produced by StructureFactor.calculate_sqw_map
    has changed dimension from length**2 to length**2/energy. Also,
    as its unit is derived from the input StructureFactor object, its
    default units are now millibarn/meV
  • The eta_scale argument in calculate_qpoint_phonon_modes has been
    deprecated, dipole_parameter should be used instead.
  • This means the euphonic-optimise-eta script has been renamed to
    euphonic-optimise-dipole-parameter.