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@rebeccafair rebeccafair released this 03 Jun 09:37
· 361 commits to master since this release
  • Breaking Changes:

    • There has been a major refactor, for see the latest
      docs <https://euphonic.readthedocs.io/en/latest>_ for how to use, or
      here <https://euphonic.readthedocs.io/en/latest/refactor.html>_ for
      refactor details
    • Python 2 is no longer supported. Supported Python versions are 3.6,
      3.7 and 3.8
  • New Features:

    • Euphonic can now read Phonopy input! See
      the docs <https://euphonic.readthedocs.io/en/latest>_
      for details.
  • Improvements:

    • Added fall_back_on_python boolean keyword argument to
      ForceConstants.calculate_qpoint_phonon_modes to control
      whether the Python implementation is used as a fallback to the C
      extension or not, see
      #35 <https://github.com/pace-neutrons/Euphonic/issues/35>_
    • Added --python-only option to setup.py to enable install
      without the C extension
  • Bug fixes:

    • On reading CASTEP phonon file header information, switch from a fixed
      number of lines skipped to a search for a specific line, fixing issue
      #23 <https://github.com/pace-neutrons/Euphonic/issues/23>_
    • Fix NaN frequencies/eigenvectors for consecutive gamma points, see
      #25 <https://github.com/pace-neutrons/Euphonic/issues/25>_
    • Fix issue saving plots to file with dispersion.py, see
      #27 <https://github.com/pace-neutrons/Euphonic/issues/27>_
    • Fix incorrect frequencies at gamma point when using dipole correction
      in C, #45 <https://github.com/pace-neutrons/Euphonic/issues/45>_