Release

Feature release

Bug fixes

• Show more instructive error message if a material argument is not followed by a valid material id
• Recalculate or invalidate derivatives if band alignment has changed in kdotpy merge
• Fix exception with checking script directories on different drives in Windows
• Fix exception in kdotpy batch when no variable substitutions are given

Implementation changes

• Improve potential file imports
• Allow y coordinates of spatial lattice to be chosen at integer multiples or at half integer multiples of the resolution
• Save model options into XML output
• Optimize plot handling for 2D band plots

New features

• Apply potentials of the form V(y, z) in kdotpy 1d; accept csv files with grid-type or mesh-type data, and use interpolation if needed
• Optical transitions for bulk Landau level calculations (kdotpy bulk-ll)
• Add filter for material files
• Add helper functions for serialization (for future use)
• Local density of states in multiple dimensions (kdotpy 2d)
• Density as function of y and z (kdotpy 1d)
• Binary output files (Numpy npz format) for local density of states in two dimensions and for density as function of y, z, and energy
• Band alignment in kdotpy 1d (manual only)
• Cache eigenstates with binary files in kdotpy 1d

Miscellaneous

• Add license metadata in pyproject.toml following PEP 639

Bugfix release

Bug fixes

• Provide fallback for kdotpy help in case the less command is not available (primarily a Windows issue)
• Fix incorrect quantity being shown in dsigmah-de plot (for kdotpy ll with hall)
• Show more instructive error messages when estimation of CNP fails, for example if the split argument is omitted
• Fix inconsistency between pdf and csv output of wave functions for LL calculations in full LL mode

Feature release

Bug fixes

• Make kdotpy compatible with Numpy 2
• Fix pending deprecations for future Scipy and Python versions

Implementation changes

• Replace hard-coded strain ratio C12/C11 by value from material parameters
• Simplify the implementation for iterators in kdotpy batch
• Make sign of carrier/charge density more consistent internally

New features

• Add elasticity parameters as material parameters
• Add grouped iterators in kdotpy batch, which are iterated through simultaneously
• Enable input of charge density per layer, for simulations of modulation doping

We welcome Julian Kuther as a new contributor. Thanks to Julian for his work on the elasticity parameters!

Bugfix release

Bug fixes

• Fix an incompatibility with matplotlib version 3.10.0, leading to an exception for some DOS plots

Miscellaneous

• Update citation information following publication of our article and codebase in SciPost Physics Codebases

Bugfix release

Bug fixes

• Fix incorrect prefix handling for vector grid and vector transformation
• No longer create transformable Hamiltonian if stripangle is used
• Fix false negatives for thickness commensurability test
• Let kdotpy test use python -m kdotpy, so that it can be run if kdotpy is not in PATH
• Fix incorrect display of unparsed arguments
• Improve error messages for invalid command line arguments (e.g., vector grid, material, and layer stack arguments)
• Fix infinite loop in contour plot if minimum and maximum value are equal
• Fix errors in observable strings
• Fix exception if there are no extrema
• No longer ignore table_extrema_precision configuration value

Implementation changes

• Slight difference in handling of vector grid arguments (k and/or b), in order to improve error messages for invalid input
• Disallow underscore as separator in matparam argument in order to prevent parsing errors

Acknowledgement: We thank the reviewers of our SciPost submission for bringing some of these issues to our attention. See the SciPost submissions page for more information.

Our first major release 🎉

(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
• Fix inconsistent composition of columns in transitions table
• Fix error in adiabatic band alignment if zero energy is undefined
• Fix units in transitions output

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
• Infrastructure for configuration key deprecation