v0.3.2

• New Features:

  • Added weights as an argument to
    ForceConstants.calculate_qpoint_phonon_modes, this will allow easier
    use of symmetry reduction for calculating density of states, for example.

  • Modules have been added to support spherical averaging from 3D
    q-points to mod(q)

    • euphonic.sampling provides pure functions for the generation of
      points on (2D) unit square and (3D) unit sphere surfaces.
    • A script is provided for visualisation of the different schemes
      implemented in euphonic.sampling. This is primarily intended for
      education and debugging.
    • euphonic.powder provides functions which, given force constants
      data, can use these sampling methods to obtain
      spherically-averaged phonon DOS and coherent structure factor
      data as 1D spectrum objects. (It is anticipated that this module
      will grow to include schemes beyond this average over a single
      sphere.)

  • Added Crystal.to_spglib_cell convenience function

• Changes:

  • The Scripts folder has been removed. Command-line tools are now
    located in the euphonic.cli module. The entry-points are managed
    in setup.py, and each tool has the prefix "euphonic-" to avoid
    namespace clashes with other tools on the user's
    computer. (e.g. euphonic-dos)
  • From an interactive shell with tab-completion, one can find all
    the euphonic tools by typing "euphonic-".
  • Changed arguments for util.get_qpoint_labels(Crystal, qpts)
    to util.get_qpoint_labels(qpts, cell=None) where
    cell = Crystal.to_spglib_cell()

• Bug fixes:

  • Correctly convert from Phonopy's q-point weight convention to Euphonic's
    when reading from mesh.yaml (see
    7509043 <https://github.com/pace-neutrons/Euphonic/commit/7509043>_)
  • Avoid IndexError in ForceConstants.calculate_qpoint_phonon_modes when
    there is only one q-point (which is gamma) and splitting=True

v0.3.1

• New Features:

  • A system has been added for reference data in JSON files. These
    are accessed via euphonic.utils.get_reference_data and some
    data has been added for coherent scattering lengths and cross-sections.
    This system has been made available to the
    calculate_structure_factor() method; it is no longer necessary to
    craft a data dict every time a program uses this function.

• Changes:

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

• Bug fixes:

  • Fix 'born':null in ForceConstants .json files when Born is not
    present in the calculation (see
    c20679c <https://github.com/pace-neutrons/Euphonic/commit/c20679c>_)
  • Fix incorrect calculation of LO-TO splitting when reduce_qpts=True,
    as the 'reduced' q rather than the actual q was used as the q-direction
    (see 3958072 <https://github.com/pace-neutrons/Euphonic/commit/3958072>_)
  • Fix interpolation for materials with non-symmetric supcercell matrices,
    see #81 <https://github.com/pace-neutrons/Euphonic/issues/81>_
  • Fix interpolation for force constants read from Phonopy for materials that
    have a primitive matrix and more than 1 species, see
    #77 <https://github.com/pace-neutrons/Euphonic/issues/77>_

v0.3.0

• 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>_

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

v0.1-dev3

• Undo removal of SIGINT handler before launching multiprocessing Pool, as this causes an error when calling from Matlab, and doesn't significantly improve usability

v0.1-dev2

Initial PyPI release