v1.2.0

This is the most contributers to a release so far!

• Bug fixes

  • Fix error in P monoclinic (b-unique) "Bradcrack" high-symmetry path (C. N. Savory)
  • Fix appearance of y-axis formatter for optics plots (E. Rubinstein & Adam J. Jackson)
  • Prevent an error when requesting DOS subplots with no total DOS (Z. Xing)
  • Fix missing f0 orbitals in orbital projected DOS plots (@utf)
  • Update phonon-bandplot to use latest phonopy API (@utf)

• New features

  • Additional properties from dielectric function (AJJ & K. T. Butler)
    • any combination of absorption, loss, dielectric and complex refractive index components can be requested as a set of subplots
  • Allow full 3x3 supercell matrix to be specified for phonon band structures (AJJ)
  • Band structure label manipulation with '@' (AJJ)
    • place @ before a label to make it invisible in plot
    • place @ at end to make unique point that avoids confusing pymatgen; the label will be displayed without any trailing @ characters
  • Aspect ratio control for band structures (A. M. Ganose)

• New interfaces

  • Questaal is now supported. Pretty much everything works except
    orbital-decomposed band structures and phonons. (AJJ)
    • Generate a syml.ext band path file using sumo-kgen reading from a
      site.ext or init.ext file. (The site file is generally the correct
      choice.)
    • Plot electronic band structure generated with lmf using
      sumo-bandplot reading from bnds.ext and syml.ext files.
    • Plot a total DOS from lmf with sumo-dosplot reading ext.dos
    • Plot a PDOS from lmf by moving the total dos to tdos.ext
      and using Questaal tools to generate a dos.ext with orbital
      information before running sumo-dosplot.
    • Plot optical properties with sumo-optplot from dielectric
      function written by lmf (opt.ext) or bethesalpeter
      (ext.eps_BSE). Optical spectra from multiple sources
      (e.g. VASP and bethesalpeter) may be plotted alongside one
      another.