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- New Features:
- New command-line tool ``euphonic-powder-map`` allows generation
and plotting of powder-averaged S(|q|,w) and DOS maps.
- New ``QpointFrequencies`` object which allows storage of frequencies
without eigenvectors, meaning that memory usage can be reduced if
eigenvectors are not required.
- ``StructureFactor`` now has a ``weights`` attribute and can be used
to calculate DOS with ``calculate_dos`` and get dispersion with
``get_dispersion``
- ``Spectrum1D``, ``Spectrum1DCollection`` and ``Spectrum2D`` objects
have a new ``metadata`` attribute, see their docstrings for details
- Euphonic can now read DOS/PDOS from CASTEP .phonon_dos files with
``Spectrum1D.from_castep_phonon_dos`` and
``Spectrum1DCollection.from_castep_phonon_dos``
- **Adaptive broadening** is now available for DOS, which can obtain a
more representative DOS than standard fixed-width broadening. See
`the docs <https://euphonic.readthedocs.io/en/latest/dos.html#adaptive-broadening>`__
for details
- Adaptive broadening can be used in the ``euphonic-dos`` tool with the
``--adaptive`` argument
- Improvements:
- Improved default behaviour for C extension use and number of threads:
- By default the C extension will be used if it is installed
- By default the number of threads will be set by
``multiprocessing.cpu_count()``
- The environment variable ``EUPHONIC_NUM_THREADS`` can be used to set
a specific number of threads, which takes priority over
``multiprocessing.cpu_count()``
- ``fall_back_on_python`` argument has been removed and superseded by the
default ``use_c=None`` behaviour
- ``threadpoolctl.threadpool_limits`` is used to limit the number of threads
used by numerical libraries in Euphonic C function calls, resulting in
better overall performance
- Command-line interfaces have been refactored, giving a more
uniform set of options and clearer sections of related arguments
on the interactive help pages.
- It is now possible where appropriate to specify Monkhorst-Pack
sampling with a single-parameter ``--q-spacing`` as an
alternative to setting Monkhorst-Pack divisions. This approach
will account for the size and shape of reciprocal-lattice cells.
- Build process tweaks
- On Linux, the build process will now respect a user-defined
C-compiler variable ``CC``.
- On Mac OSX, the build process will now respect a user-defined
C-compiler variable ``CC``. Homebrew library paths will only be
set if ``CC`` is empty and the ``brew`` command is available.
These tweaks are intended to facilitate Conda packaging.
- Breaking changes:
- The ``--q-distance`` argument to ``euphonic-intensity-map`` has
been renamed to ``--q-spacing`` for consistency with other tools.
- Debye-Waller calculation in ``euphonic-intensity-map`` is now
enabled by setting ``--temperature``, which no longer has a
default value.
- Default Monkhorst-Pack meshes (i.e. [6, 6, 6] in ``euphonic-dos``
and [20, 20, 20] in ``sample_sphere_structure_factor()``) have
been replaced by default grid-spacing values.
- The scaling of density of states has changed, due to a change
in implementation