Releases · SMTG-Bham/sumo

09 Aug 06:43

utf

v2.0.0

51b7d36

v2.0.0

New features:

Support for CASTEP: (AJJ)
- kgen: reciprocal-space path generation for electronic and phonon band-structures
- bandplot: band structures (with or without spin-polarisation). Currently no
  support for element/orbital projected data (which would require a binary file parser).
- phonon-bandplot: phonon band structures from .phonon files
- dosplot: total-DOS plotting from eigenvalues. Again,
  projected-DOS plots are not currently available.

Bug fixes:

Fix an oversight in the initial CASTEP/kgen implementation when the user provides a non-primitive cell as input.
Python API fix for spin selection. (@kavanase)
Fix phonon band structure line density selection. (@utf)

Assets 2

26 Jan 19:28

utf

v1.4.0

3f894ff

v1.4.0

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)

Assets 2

21 Oct 00:26

utf

v1.3.0

6dd276c

v1.3.0

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)

Assets 2

07 Jun 04:20

utf

v1.2.0

c47f1be

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.