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@rebeccafair rebeccafair released this 09 Feb 10:41
· 275 commits to master since this release
v0.4.0
f384493

  • There have been some major changes and improvements to spectra, plotting
    and command line tools, including:

    • New command line tool euphonic-intensity-map for plotting weighted
      2D Spectra e.g. Coherent neutron S(Q,w)
    • Existing command line tools euphonic-dispersion and euphonic-dos
      have been updated to also read force constants and Phonopy files.
      Arguments are also more consistent across tools so some may have changed,
      check the command line tool help for details.
    • New Spectrum1DCollection object for containing 1D spectra with a
      shared x-axis (e.g. phonon dispersion modes)
    • New plot_1d_to_axis and plot_2d_to_axis functions to allow
      plotting on specific axes
    • get_bin_centres and get_bin_edges utility functions on spectra
    • The ratio argument to plot_2d has been removed, it should no longer
      be required due to better management of relative axis sizes.
    • The btol argument to plot_1d has been removed, it is recommended
      to use Spectrum1D.split() or Spectrum1DCollection.split() instead.
    • The plot_dispersion function has been removed. It is now recommended
      to plot dispersion using plot_1d(QpointPhononModes.get_dispersion()).
      See docs for details.

  • Other changes:

    • Some of Euphonic's dependency version requirements have been changed, but
      can now be relied on with more certainty due to better CI testing. This
      includes:

      • numpy requirement increased from 1.9.1 to 1.12.1
      • matplotlib requirement increased from 1.4.2 to 2.0.0
      • pint requirement decreased from 0.10.1 to 0.9
      • h5py requirement decreased from 2.9.0 to 2.7.0
      • pyyaml requirement decreased from 5.1.2 to 3.13

  • Improvements:

    • yaml.CSafeLoader is now used instead of yaml.SafeLoader by
      default, so Phonopy .yaml files should load faster
    • Metadata __euphonic_version__ and __euphonic_class__ have been
      added to .json file output for better provenance

  • Bug fixes:

    • Fix read of Phonopy 'full' force constants from phonopy.yaml and
      FORCE_CONSTANTS files
    • Fix structure factor calculation at gamma points with splitting, see
      #107 <https://github.com/pace-neutrons/Euphonic/issues/107>_
    • Change broadening implementation from scipy.signal.fftconvolve
      to use scipy.ndimage functions for better handling of bright
      Bragg peaks, see
      #108 <https://github.com/pace-neutrons/Euphonic/issues/108>_
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