Recent Releases of sumo
sumo - v2.3.10
Bugfixes:
- Fixed the k-point labels for effective mass directions in
sumo-bandstats. - Workaround for VASP bug where sometimes the Fermi level gets placed just inside the VBM
or CBM with
ISMEAR = -5.
Scientific Software - Peer-reviewed
- Python
Published by github-actions[bot] about 1 year ago
sumo -
Documentation:
- Minor docstring updates (@kavanase, https://github.com/SMTG-Bham/sumo/pull/241)
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)
Scientific Software - Peer-reviewed
- Python
Published by ajjackson over 1 year ago
sumo - v2.3.7
- Added symprec functionality to loadphonon in cli/phononbandplot.py by @badw in https://github.com/SMTG-Bham/sumo/pull/207
- Set band-edge marker size in style file by @ajjackson in https://github.com/SMTG-Bham/sumo/pull/193
- Fix failing tests and migrate to importlib by @oashour in https://github.com/SMTG-Bham/sumo/pull/216
- Update README.rst by @alexsquires in https://github.com/SMTG-Bham/sumo/pull/224
- Add support for band structure titles by @oashour in https://github.com/SMTG-Bham/sumo/pull/215
- Add
**kwargstodraw_themed_lineby @kavanase in https://github.com/SMTG-Bham/sumo/pull/212 - Kpoint degeneracy by @kbspooner in https://github.com/SMTG-Bham/sumo/pull/213
New Contributors
- @badw made their first contribution in https://github.com/SMTG-Bham/sumo/pull/207
- @oashour made their first contribution in https://github.com/SMTG-Bham/sumo/pull/216
- @alexsquires made their first contribution in https://github.com/SMTG-Bham/sumo/pull/224
- @kbspooner made their first contribution in https://github.com/SMTG-Bham/sumo/pull/213
Full Changelog: https://github.com/SMTG-Bham/sumo/compare/v2.3.6...v2.3.7
Scientific Software - Peer-reviewed
- Python
Published by github-actions[bot] over 2 years ago
sumo - 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)
Scientific Software - Peer-reviewed
- Python
Published by github-actions[bot] almost 4 years ago
sumo - 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:
normaliseoption added tobandplotto control the normalisation of orbital projections. The default has been changed fromselecttoall, meaning that the size of projections is normalised against the sum of all other projections at that band and k-point. (@utf)
Scientific Software - Peer-reviewed
- Python
Published by github-actions[bot] about 5 years ago
sumo - 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)
Scientific Software - Peer-reviewed
- Python
Published by utf over 5 years ago
sumo - 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)
Scientific Software - Peer-reviewed
- Python
Published by utf about 6 years ago
sumo - 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)
Scientific Software - Peer-reviewed
- Python
Published by utf over 6 years ago
sumo - 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.
Scientific Software - Peer-reviewed
- Python
Published by utf over 6 years ago
sumo - 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
--unitsoption for phonon band structures (@ajjackson). - Remove numbers from x-axis in band structures with DOS.
Scientific Software - Peer-reviewed
- Python
Published by utf about 7 years ago
sumo - 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.
Scientific Software - Peer-reviewed
- Python
Published by utf over 7 years ago