News

The first release candidate (not released to the public)

(Changes since prerelease v1.0.0beta2)

Bug fixes

• Fix inconsistent composition of columns in transitions table

Implementation changes

• Update authors, acknowledgements, citation instructions
• Delete tests for ‘symbolic objects’
• Fix some out-of-date comments, docstrings, and helpfile entries

The second beta version (not released to the public)

(Changes since v0.95)

Bug fixes

• Optimize eigenvalue stitching
• Fix incorrect union and intersection operations on (energy) intervals
• Workaround for random matplotlib bug involving contour labels
• Fix problem with inadvertently changed property obsids in DiagDataPoint
• Use correct length scaling when calculating derivatives of band structure parameters exactly (dz = 0)
• Fix problems with colours in legends
• Fix problem with ETransform with plotstyle normal
• Catch rare case for kdotpy 1d where list of wave function locations is empty
• Fix bug in 19-point extremum solver (3D)
• Fix error in finding CNP when band characters are unavailable
• Raise warning about using CuPy solver with kdotpy 2d
• Fix empty unit string in legend for dual observable
• Disable BHZ plot if figure is absent
• Fix problem with extrema for spherical coordinates
• Fix handling of radians as angular units for extrema
• Do not reject valid input in imported colormaps

Implementation changes

• Packaging: turn kdotpy into a package that can be installed with pip
• Update version requirements for Python, NumPy, SciPy, and Matplotlib; update code accordingly
• Replace shell scripts by Python implementations (increase OS compatibility)
• Clean up unused code; delete unused variables and function arguments
• Restructure program, simplify internal dependencies (imports)
• Improved plot customization: Use Matplotlib style files instead of matplotlibrc; use rcparams more consistently
• Improved colormap handling
• Streamline csv output: Separate construction and writing of data
• Improved, but stricter checking on CNP
• Optimize band alignment
• Remove restrictions on broadening; enable B-dependent broadening for self-consistent Hartree in LL mode
• Change some default configuration settings
• Remove deprecated command-line arguments

New features

• Material parameter files: Material parameters are no longer hardcoded, but provided by the user as separate files in the configuration directory (more details in Wiki)
• Selfconsistent Hartree with full diagonalization (dispersion and LL mode)
• Support for JAX eigh diagsolver
• Band alignment succeeds without CNP being defined
• Doxygen generated developer documentation

kdotpy – Calculating the electronic properties of topological insulators using k·p theory
Poster at the Conference for Research Software Engineering in Germany (deRSE24) (2024)