v1.4.2

• Bug fixes

  • Make Spectrum directly accessible from euphonic.spectra. (This was
    accidentally lost in a refactor, affecting downstream that uses
    Spectrum as a type annotation.)

v1.4.1

• Bug fixes

  • CASTEP 25.1 allows Born effective charges to be calculated by
    Berry Phase methods without a corresponding dielectric tensor. In
    such cases, no long-range term can be subtracted from the Force
    Constants (or reconstructed). Euphonic uses the presence of Born
    effective charges to indicate such a subtraction; to prevent
    ill-defined cases, ForceConstants now sets both Born charges and
    dielectric tensor to None if only one was provided.

  • An optional parameter is provided to change how bin edges are
    obtained from bin centres: previously the bin edges were constrained
    to the initial data range, but this can lead to incorrect scaling
    when performing broadening. Variable-width broadening schemes are
    now allowed to extrapolate the bin edges in order to get the correct
    width scaling.

    Outside of broadening, the default behaviour is unchanged in order
    to maintain backward compatibility. This is likely to be changed
    in the next "major version" (i.e. API-breaking release) of
    Euphonic.

• Maintenance

  • The euphonic.spectra module has been broken up into a subpackage
    with the single-spectrum classes defined in euphonic.spectra.base
    and the collections in euphonic.spectra.collections. This is not a
    breaking change: the public classes, functions and type annotations
    remain importable from euphonic.spectra.

  • CASTEP 25.1 includes an extra field in .castep_bin files,
    indicating whether Born effective charges were read from an
    external file. For clarity and safety, this field is now
    explicitly read by the Euphonic .castep_bin parser, but remains unused.

  • The release process has been reworked to reduce manual steps: a
    top-level "release" action will now sequence most of the
    steps. (Post-release testing is still separate.)

v1.4.1rc2

This pre-release was created to test changes to release workflow. See v1.4.1rc1 for summary of changes.

v1.4.1rc1

• Bug fixes

  • CASTEP 25.1 allows Born effective charges to be calculated by
    Berry Phase methods without a corresponding dielectric tensor. In
    such cases, no long-range term can be subtracted from the Force
    Constants (or reconstructed). Euphonic uses the presence of Born
    effective charges to indicate such a subtraction; to prevent
    ill-defined cases, ForceConstants now sets both Born charges and
    dielectric tensor to None if only one was provided.

  • An optional parameter is provided to change how bin edges are
    obtained from bin centres: previously the bin edges were constrained
    to the initial data range, but this can lead to incorrect scaling
    when performing broadening. Variable-width broadening schemes are
    now allowed to extrapolate the bin edges in order to get the correct
    width scaling.

    Outside of broadening, the default behaviour is unchanged in order
    to maintain backward compatibility. This is likely to be changed
    in the next "major version" (i.e. API-breaking release) of
    Euphonic.

• Maintenance

  • The euphonic.spectra module has been broken up into a subpackage
    with the single-spectrum classes defined in euphonic.spectra.base
    and the collections in euphonic.spectra.collections. This is not a
    breaking change: the public classes, functions and type annotations
    remain importable from euphonic.spectra.

  • CASTEP 25.1 includes an extra field in .castep_bin files,
    indicating whether Born effective charges were read from an
    external file. For clarity and safety, this field is now
    explicitly read by the Euphonic .castep_bin parser, but remains unused.

  • The release process has been reworked to reduce manual steps: a
    top-level "release" action will now sequence most of the
    steps. (Post-release testing is still separate.)

v1.4.0.post1

• Bug fixes

  • Fixed a bug in the version numbering mechanism affecting builds from sdist
    on Windows and environments where Git is unavailable

  • Reduce size of sdist, removing docs and tests from
    archive. (Restoring similar size to pre-v1.4.0 releases.)

• Maintenance

  • Source builds automatically tested on Windows as part of
    build/deployment process

v1.4.0

This release includes some significant modernisation and maintenance,
as well as new features and performance enhancements.

• Requirements

  • Python 3.8, 3.9 is no longer supported

  • Python 3.12 is supported

  • importlib_resources backport is no longer required

  • toolz <https://toolz.readthedocs.io/en/latest/index.html>_ is
    a new requirement

  • Some other dependency requirements have been increased in order
    to simplify maintenance and testing:

    • Minimum version of numpy increased from 1.19.3 to 1.24.0

    • Minimum version of matplotlib increased from 3.2 to 3.8

    • Minimum version of Pint increased from 0.19 to 0.22

    • Minimum version of PyYAML increased from 3.13 to 6.0

    • Minimum version of h5py increaased from 2.10 to 3.6

    • Minimum version of threadpoolctl increased from 1.0 to 3.0.

• Improvements

  • A "reciprocal_spectroscopy" Pint context is made available in the
    unit registry for tricky conversions between reciprocal
    frequency/energy units. It is not active by default but can be
    enabled with e.g.

    (10 * ureg("1 / meV")).to("cm", "reciprocal_spectroscopy")

    This can also help to avoid divide-by-zero issues when performing
    energy <-> wavenumber conversions.

  • A Spectrum2DCollection class has been added to euphonic.spectra,
    which shares many features with Spectrum1DCollection

    • In particular, the iter_metadata method is recommended when
      one needs to iterate over the collection metadata without
      copying the spectral data to new objects.

  • Both Spectrum1DCollection and Spectrum2DCollection have a
    .from_spectra() constructor with an "unsafe" option which
    bypasses some consistency checks on the component data. This
    should only be used when confident that these will be consistent,
    such as when iterating over an existing collection.

  • Performance optimisations have been made to the "item getter" for
    Spectrum1DCollection (and Spectrum2DCollection); it should now be
    significantly faster to access and iterate over the contained
    spectra.

  • A euphonic.writers.phonon_website module has been added with a
    function to export QpointPhononModes to appropriate JSON for use
    with the phonon visualisation website
    http://henriquemiranda.github.io/phononwebsite/

    From the command-line, this can be accessed with a
    --save-web-json argument to the euphonic-dispersion tool.

• Bug fixes

  • Metadata strings from Castep-imported PDOS data are now converted
    from numpy strings to native Python strings.

  • Spectra from CASTEP .phonon_dos files are now imported with units
    of reciprocal energy (e.g. 1/meV)

• Maintenance

  • Cleared up unit-conversion-related warnings, de-cluttering the
    expected test suite output.

  • The Spectrum1DCollection class was significantly refactored to
    support addition of Spectrum2DCollection and improve
    maintainability.

  • Entire build system rework, migrating to pyproject.toml form
    with meson-python, cibuildwheel and removing
    versioneer to simplify future development and maintenance.

v1.3.2

WARNING: the PyPI wheels for this release are built against "old" Numpy and will not work with Numpy 2.0. Source builds against the new Numpy ABI are expected to work.

• Requirements

  • packaging library added to dependencies.

• Bug fixes

  • Fixed an error loading QpointPhononModes from JSON when there is a
    single q-point in the data

• Improvements

  • When loading .castep_bin files, explicitly check the CASTEP
    version number and give a useful error message if this is < 17.1.
    (These files are missing information about the unit cell origins,
    and would previously cause an error with an unhelpful message.)

• Maintenance

  • Compatibility fix for spglib 2.4 update: a new sanity-check in
    spglib raises TypeError when using empty unit cell and this needs
    handling when looking for high-symmetry labels

  • Compatibility fix for Numpy 2.0 update: avoid some
    broadcasting issues with array shape returned by np.unique

  • Update reference to scipy.integrate.simpson (scipy.integrate.simps
    is deprecated)

  • Filter out spglib deprecation warnings caused by SeeK-path.

v1.3.1

• Maintenance

  • Updated versioneer for compatibility with Python 3.12
  • In tests, avoid checking an attribute of 3D plots which is unreliable in
    recent matplotlib versions
  • Update readthedocs configuration to fix documentation builds

v1.3.0

• Requirements

  • Python 3.7 is no longer supported

  • Minimum version of scipy increased from 1.1 to 1.10

    • This requires numpy >= 1.19.5

  • Minimum version of matplotlib increased from 2.2.2 to 3.2.0

  • Minimum version of pint increased from 0.10.1 to 0.19

  • Minimum version of h5py increaased form 2.8 to 2.10

• Improvements

  • Added variable-width broadening for 1-D and 2-D spectra. An
    arbitrary Callable can be provided relating the axis position to
    Gaussian or Lorentzian width parameter. euphonic-dos and
    euphonic-powder-map CLI tools accept polynomial coefficients
    as input. The broadening is implemented with the fast approximate
    interpolation method already available for adaptive broadening of
    DOS.

  • Added features to Spectrum classes

    • Added copy() methods returning an independent duplicate of data

    • Added __mul__ and __imul__ methods to Spectrum
      classes. This allows results to be conveniently scaled with
      infix notation * or *=

  • Added --scale parameter to euphonic-dos,
    euphonic-intensity-map, euphonic-powder-map to allow
    arbitrary scaling of results from command-line. (e.g. for
    comparison with experiment, or changing DOS normalisation from 1
    to 3N.)

• Bug Fixes:

  • Changed the masking logic for kinematic constraints: instead of
    requiring energy bin to entirely fall within accessible range at
    Q-bin mid-point, unmask bins if any part of energy range is
    accessible at this Q value. This gives much more intuitive
    behaviour, especially for narrow angle ranges.

v1.2.1

• Improvements

  • Added "prefer_non_loto" option to Castep .phonon file
    importers. When this is enabled, a block of q-points are
    encountered with splitting directions, and one q-point does not
    have a splitting direction, the data at this "exact" q-point is
    preferred and the other weights in the group are set to zero.

    This provides the intended behaviour of the Abins Castep parser
    and should give a reasonable result for Gamma-point only Castep
    calculations.

    The option is disabled by default, so existing scripts will not be
    affected.

• Bug Fixes:

  • Allow color to be passed as an extra kwarg to plot_1d and
    plot_1d_to_axis. Previously this caused a TypeError.
  • Fix bug where Py_None was not incremented before returning from
    calculate_phonons() in the C-extension causing a deallocation crash
  • Support phonopy.yaml files from Phonopy versions >= 1.18, which
    have moved the data relating to dipole-dipole
    corrections. (i.e. Born effective charges, static dielectric
    tensor and a related unit conversion factor.)

• Maintenance:

  • A deprecation in Numpy 1.25, which indirectly caused a test failure, has been addressed.