Change Log

v2.3.9

Documentation:

Bugfixes:

  • Castep lattice_abc format was broken in many cases; deal with a Pymatgen deprecation and avoid incorrect truncation of data when no units are provided. Where structure is ambiguous due to mixed lattice/cartesian conventions, raise an error. (@jryates, @ajjackson)

v2.3.8

Bugfixes:

v2.3.7

v2.3.6

Bugfixes:

  • Allow “BREAK” keyword in CASTEP band paths - and ignore it. (@azanre, #201)

  • Fix superscript in sumo-optplot (@utf, #203)

v2.3.5

Fix projected band structures with two projections selected (@utf, #181).

v2.3.4

Support for new versions of castepxbin.

v2.3.3

Bugfix: sumo-bandplot --project --mode rgb now works with paths containing branches with a single k-point.

v2.3.2

Bugfix: sumo-bandstats now reports the correct k-point indices for the VBM and CBM.

v2.3.1

You can now specify custom colours for RGB mode projected band structures. See the documentation for more details. The colormath package has been added as a dependency.

v2.3.0

Major changes:

  • DOS energies are no longer shifted by SIGMA in smeared calculations; this will cause the DOS line to extend slightly beyond the VBM, but will ensure peaks are in the right positions. (@yw-fang & @ajjackson)

New features:

  • Fermi level may be chosen as energy zero in DOS or band structure (YWF, AJJ)

  • Horizontal line may be requested at energy zero in DOS or band structure (YWF, AJJ)

Bugfixes

  • VBM shift argument was not correctly passed in DOS plots (@pzarabadip)

  • Scissor option with combined band and DOS plot did not scissor DOS (@utf)

  • Spin option with combined band and DOS plot did not apply to the DOS (@utf)

  • Fixed phonon band structures with non-analytic correction (@utf)

v2.2.5

Bugfix: Fixed colour parsing for BS + DOS plots. (@kavanse)

v2.2.4

Bugfix: sumo-kgen with --hybrid but without --folders now asks whether to split up the k-points.

v2.2.3

Bugfix: Questaal band structure import was consistently raising unnecessary Exception

v2.2.2

Added Latimer-Munro high-symmetry k-point paths. (@kavanse)

v2.2.1

Fixed typo in sumo-bandplot.

v2.2.0

  • Support is added for orbital-projected DOS plots from CASTEP. (@zhubonan)

    • The binary parser is implemented and maintained in a separate library castepxbin. This is maintained by Bonan Zhu, available on PyPI and pinned to a specific version in the Sumo setup.py.

Enhancements:

  • normalise option added to bandplot to control the normalisation of orbital projections. The default has been changed from select to all, meaning that the size of projections is normalised against the sum of all other projections at that band and k-point. (@utf)

v2.1.1

Enhancements:

  • Band structure grid lines can now be customised using a matplotlib style sheet.

v2.1.0

Sumo is now python 3.6+ only.

Additional bug fixes:

  • Fix band structure interpolation with small branches (@kavanase)

  • Update pymatgen version requirement.

v2.0.2

New testing and release framework.

v2.0.1

Bug fixes:

  • Fixed support for pymatgen versions > 2020.10.9.1 (@utf)

  • Fix yaml phonon-bandstructure plotting (@kavanase)

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)

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)

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)

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.

v1.1.3

Update Manifest.in

v1.1.2

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

Fix bug when installing from Pypi.

v1.1.0

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

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

Various bug fixes:

  • Fix many typos.

  • Updates to paper and documentation.

v1.0.9

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

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

Various bug fixes:

  • Fixed density option in kgen.

  • Fixed phonon-bandplot plotting limits.

v1.0.6

Move package data files.

v1.0.5

Minor bug fixes.

v1.0.4

Minor changes to Pypi config.

v1.0.0

Added

  • Script files:

    • sumo-kgen

    • sumo-dosplot

    • sumo-bandplot

    • sumo-bandstats

    • sumo-optplot

    • sumo-phonon-bandplot