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CHANGELOG.rst

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Unreleased

  • Changes:
    • Fixed structure factor formula in docs (|F(Q, nu)| -> |F(Q, \\nu)|^2 and e^(Q.r) -> e^(iQ.r))

v0.3.0

  • Breaking Changes:
    • There has been a major refactor, for see the latest docs for how to use, or here 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 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
    • 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
    • Fix NaN frequencies/eigenvectors for consecutive gamma points, see #25
    • Fix issue saving plots to file with dispersion.py, see #27
    • Fix incorrect frequencies at gamma point when using dipole correction in C, #45

v0.2.2

  • Bug fixes:
    • Add MANIFEST.in for PyPI distribution

v0.2.1

  • Bug fixes:
    • Cannot easily upload C header files to PyPI without an accompanying source file, so refactor C files to avoid this

v0.2.0

  • There are several breaking changes:
    • Changes to the object instantiation API. The former interface InterpolationData(seedname) has been changed to ``InterpolationData.from_castep(seedname)`,` in anticipation of more codes being added which require more varied arguments.
    • Changes to the Debye-Waller calculation API when calculating the structure factor. The previous dw_arg kwarg accepted either a seedname or length 3 list describing a grid. The new kwarg is now dw_data and accepts a PhononData or InterpolationData object with the frequencies calculated on a grid. This is to make it clearer to the user exactly what arguments are being used when calculating phonons on the grid.
    • Changes to parallel functionality. The previous parallel implementation based on Python's multiprocessing has been removed and replaced by a C/OpenMP version. This has both better performance and is more robust. As a result the n_procs kwarg to calculate_fine_phonons has been replaced by use_c and n_threads kwargs.
  • Improvements:
    • The parallel implementation based on Python's multiprocessing has been removed and now uses C/OpenMP which both has better performance and is more robust
    • Documentation has been moved to readthedocs and is more detailed
    • Clearer interface for calculating the Debye-Waller factor
    • Better error handling (e.g. empty InterpolationData objects, Matplotlib is not installed...)
  • Bug fixes:
    • Fix gwidth for DOS not being converted to correct units
    • Fix qwidth for S(Q,w) broadening being incorrectly calculated