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Change Log

[Unreleased]

[v1.4.0] - 2020-01-25

New features:

  • Plot single spin channel band structures. (@kavanase)
  • Add scissor option to band plot. (@mkhorton)

Bug fixes:

  • Fixed ytick labels for band + DOS plots. (@utf)
  • Fix a bug when the y axis limit is outside the DOS range in band + DOS tapes. (@utf)

[v1.3.0] - 2019-10-20

This is the last supported version for Python 3.5, due to changes in pymatgen.

New features:

  • Ability to plot multiple phonon band structures on top of each other. (AJJ)
  • Added primitive-auto option to sumo-phonon-bandplot. AJJ

Bug fixes:

  • Added compatability with matplotlib 3.1. (AJJ)
  • Use primitive cell when reading BORN. (AJJ)
  • Set DOS cutoff when using --no-total. (AJJ)
  • Fix custom styling for phonon bandplotting from the CLI. (AJJ)
  • Fix rare interpolation issues for projected band structure plots. (@utf)

[v1.2.0] - 2019-06-07

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.

[v1.1.3] - 2018-12-24

Update Manifest.in

[v1.1.2] - 2018-11-30

Various bugfixes and enhancements:

  • Fix manual k-point selection in kgen.
  • Band indicies in bandstats now 1-based.
  • Fix colour cycler issue in band structures with DOS.
  • Allow overriding y-axis DOS ticks.
  • Fermi level now set to 0 eV in dosplot .dat files (@frssp).
  • Add --units option for phonon band structures (@ajjackson).
  • Remove numbers from x-axis in band structures with DOS.

[v1.1.1] - 2018-08-15

Fix bug when installing from Pypi.

[v1.1.0] - 2018-08-10

Use matplotlib style sheets for styling plots (@ajjackson & @utf). Enables plots to be customised based on user settings.

Various bug fixes:

  • Fix bug when normalising DOS to Fermi level.
  • Fix codacy style issues.
  • Plotting style standardised across all plots.

[v1.0.10] - 2018-08-06

Add option to align DOS to Fermi level (@shyamd)

Various bug fixes:

  • Fix many typos.
  • Updates to paper and documentation.

[v1.0.9] - 2018-06-19

phonon-bandplot now supports combined DOS & band structure plots (Adam Jackson, Arthur Yaud).

Various bug fixes:

  • Fix P centered trigonal k-point path.
  • Fix --symprec behaviour in phonon-bandplot.
  • Fix orbital projected band structures with branches (Adam Jackson).
  • Fix reading Eg from spin-pol calculations (Adam Jackson).

[v1.0.8] - 2018-05-9

Enhancements by Adam Jackson:

  • Add y-label and dos label options for DOS & band plots.
  • Cache DOS colours for consistent plots.

Various bug fixes:

  • Fixed gaussian broadening of DOS.
  • Fixed --spg option in kgen and phonon-bandplot.
  • Fixed default arguments for band structure + dos plotting.
  • Added A centered orthorhombic lattice to BradCrackKpath.

[v1.0.7] - 2018-04-24

Various bug fixes:

  • Fixed density option in kgen.
  • Fixed phonon-bandplot plotting limits.

[v1.0.6] - 2018-04-18

Move package data files.

[v1.0.5] - 2018-04-17

Minor bug fixes.

[v1.0.4] - 2018-04-16

Minor changes to Pypi config.

v1.0.0

Added

  • Script files:
    • sumo-kgen
    • sumo-dosplot
    • sumo-bandplot
    • sumo-bandstats
    • sumo-optplot
    • sumo-phonon-bandplot