v0.6.4

• Improvements:

  • The euphonic-dos, euphonic-dispersion and
    euphonic-intensity-map command-line tools can now read
    files that don't contain eigenvectors, if eigenvectors are
    not required for the chosen options.

  • A new --save-json option is available for command-line tools
    which produce plots, this will output the produced spectrum to
    a Euphonic .json file.

  • There is now the option to use a fast, approximate variable-width broadening method when
    adaptively broadening dos:

    • Added new adaptive_method and adaptive_error arguments for calculate_dos
      which specify which adaptive broadening method to use (reference or fast) and an
      acceptable error level when using the fast method.
    • Fast adaptive broadening can be used in the euphonic-dos tool with the
      --adaptive-method and --adaptive-error arguments.

• Changes:

  • euphonic.cli.force_constants_from_file and modes_from_file
    have been deprecated in favour of euphonic.cli.load_data_from_file.
  • Using Spectrum1D/1DCollection/2D.broaden on an axis with unequal
    bin widths is now deprecated, as broadening is performed via convolution,
    which is incorrect in this case. In the future, this will raise a
    ValueError. To broaden anyway, method='convolve' can be supplied,
    which will just emit a warning.