v1.0.0

• Changes:

  • Support for Python 3.6 has been dropped. This has also resulted in
    changes to the following dependencies:

    • numpy requirement increased from 1.12.1 to 1.14.5
    • scipy requirement increased from 1.0.0 to 1.1.0
    • pint requirement increased from 0.9 to 0.10.1
    • matplotlib requirement increased from 2.0.0 to 2.2.2
    • h5py requirement increased from 2.7.0 to 2.8.0

  • The following deprecated features have been removed:

    • The return_mode_widths argument in ForceConstants.calculate_qpoint_phonon_modes
      and ForceConstants.calculate_qpoint_frequencies has been removed
    • The eta_scale argument in calculate_qpoint_phonon_modes/frequencies
      has been removed
    • The alias command-line tool argument --weights has been removed
    • The alias arguments x_label, y_label, y_min and y_max to
      plot_1d/2d have been removed
    • The modes_from_file and force_constants_from_file functions from
      euphonic.cli.utils have been removed
    • Calling broaden on a Spectrum with uneven bin widths without
      specifying the method='convolve' argument will now raise a ValueError

  • DOS and PDOS calculated by the calculate_dos and
    calculate_dos_map methods of QpointPhononModes and
    QpointFrequencies, and QpointPhononModes.calculate_pdos are
    now calculated per atom rather than per unit cell (integrated area
    is 3 rather than 3*N_atom). This is to keep consistency with
    the structure factors calculated by
    QpointPhononModes.calculate_structure_factor which are calculated
    per atom.

  • The option average_repeat_points when importing q-point modes or
    frequencies from a CASTEP .phonon file with
    QpointFrequencies/QpointPhononModes.from_castep is now True
    by default. To recover previous behaviour set this to False.