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@rebeccafair rebeccafair released this 01 Mar 11:57
· 257 commits to master since this release
  • 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.