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v1.2.0

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@rebeccafair rebeccafair released this 15 Feb 10:03
· 165 commits to master since this release
6829e75
  • Improvements:

    • Euphonic now tests on Python 3.11
    • Euphonic now provides PyPI wheels for Python 3.11
  • New features:

    • You can now perform linear interpolation of phonon frequencies and
      eigenvectors with the Brille <https://brille.github.io/stable/index.html>_
      library using the new
      euphonic.brille.BrilleInterpolator object. This should provide
      performance improvements for large unit cells which require the
      dipole correction.
    • There is a new command-line tool euphonic-brille-convergence to
      assist with choosing the BrilleInterpolator.from_force_constants
      arguments to achieve the desired accuracy.
    • Brille interpolation can be accessed from the euphonic-powder-map tool
      using the new --use-brille, --brille-grid-type, --brille-npts
      and --brille-npts-density arguments.