v0.5.1

• New Features:

  • New Crystal.get_symmetry_equivalent_atoms method which uses spglib
    to get the symmetry operations and equivalent atoms under each operation

• Improvements:

  • Added symmetrise argument to QpointPhononModes.calculate_debye_waller
    which will symmetrise it under the crystal symmetry operations. This
    means that there will no longer be a discrepancy between DebyeWaller
    calculated on a symmetry-reduced or full Monkhorst-Pack grid. By default,
    symmetrise=True
  • Added frequencies_min argument to calculate_debye_waller to
    exclude very small frequencies. This will also exclude negative
    frequencies. This improves on the previous behaviour which only excluded
    gamma-point acoustic modes, so would miss small/negative frequencies
    elsewhere
  • Loading the LAPACK libraries for the C extension now uses the
    interface <https://docs.scipy.org/doc/scipy/reference/linalg.cython_lapack.html_
    provided by scipy for cython instead of loading directly from a DLL.
    The new method means we don't have to guess the DLL filename anymore!

• Changes:

  • New dependency on spglib>=1.9.4
  • Fixed formula in calculate_debye_waller docstring to match actual
    implementation: moved 1/2 factor and added explicit q-point weights