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.)