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.