Preprint arXiv:2407.12651

 Posted on July 18, 2024  |  

The preprint that goes together with release 1.0.0 is available now!

W. Beugeling, F. Bayer, C. Berger, J. Böttcher, L. Bovkun, C. Fuchs, M. Hofer, S. Shamim, M. Siebert, L.-X. Wang, E. M. Hankiewicz, T. Kießling, H. Buhmann, and L. W. Molenkamp, kdotpy: k·p theory on a lattice for simulating semiconductor band structures, arXiv:2407.12651 (2024)

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Release v1.0.0rc2 (release candidate)

 Posted on July 17, 2024  |  

The second release candidate

(Changes since prerelease v1.0.0rc1)

Bug fixes

  • Fix error in adiabatic band alignment if zero energy is undefined
  • Fix units in transitions output

Implementation changes

  • Streamline some code differences between source code and article
  • Update project metadata

New features

  • Infrastructure for configuration key deprecation
news  prerelease 

Release v1.0.0rc1 (release candidate)

 Posted on May 22, 2024  |  

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  • Fix some out-of-date comments, docstrings, and helpfile entries
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Release v1.0.0b2 (beta)

 Posted on April 23, 2024  |  

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
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