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  • v24.1.1
    Version 24.1.1 of BoltzTraP2
    
        Bug fixes:
            - Fix handling of ParseError for ESPRESSO XML input.
            - Bring the MacOS installed up to date (thanks go to Janosh Riebesell).
  • v22.12.1
    Version 22.12.1 of BoltzTraP2
    
            Improvements:
                - Add support for GPAW .gpw input files. Thanks go to Robert Stanton.
                - Update the formatting in the code and switch from yapf to black.
  • v22.6.1
    v22.6.1         Version 22.6.1 of BoltzTraP2
    
        Bug fixes:
            - Fix a broken link in setup.py
            - Stop using deprecated asscalar(). Thanks go to Gavin and Azhar for
                reporting and diagnosing the bug.
    
        Improvements:
            - Improve PEP8 compliance. Thanks go to Eisuke Kawashima.
  • v22.4.1
    Version 22.4.1 of BoltzTraP2
    
            Improvements:
                - Do not require an ultra-specific version of the XML schema in the QE loader.
  • v22.3.2
    Version 22.3.2 of BoltzTraP2
    
            Improvements:
                - Update frontend.cpp to make it compatible with Python 3.10
                - Remove the dependence on the (soon to be deprecated) distutils
                - Implement experimental support for Quantum ESPRESSO collinear magnetic calculations.
                - Add data for an ESPRESSO antiferromagnetic example
  • v22.3.1
    Version 22.3.1 of BoltzTraP2
    
            Bug fixes:
                - Fix a problem in the calculation of reciprocal rotations.
    
            Improvements:
                - Add an experimental loader for Quantum ESPRESSO XML files.
                - Include inputs and outputs for some reference ESPRESSO calculations.
                - Switch to new ASE kpoints API to avoid a warning.
  • v20.7.1
    Version 20.7.1 of BoltzTraP2
    
            Bug fixes:
                - Fix the scissor operator misbehaving when dosweight!=2 (thanks go to Aamir Shafique for help with diagnosing the problem).
  • v20.6.2
    Version 20.6.2 of BoltzTraP2
    
            Improvements:
                - Override the default VTK keybindings in our custom interaction style, so that the "s" and "w" keys behave as they should (thanks go to Vincenzo Fiorentini for reporting the wrong behavior).
  • v20.6.1
    Version 20.6.1 of BoltzTraP2
    
            Bug Fixes:
                - Use tiled copies of the data to fill the whole 1st Brillouin zone before plotting the Fermi surface.
                - Fix the order of the band structures for fermisurface.
    
            Improvements:
                - Add an option to change the thickness of the BZ edges in the fermisurface plot or hide them (function parameter and command-line option).
                - Speed up the preprocessing in the fermisurface subcommand by a couple of orders of magnitude.
                - Use the built-in clipping capabilities of vtk to eliminate the jagged edges of Fermi surfaces.
                - Improve the recipe for calculating the default number of bins to take into account the temperatures under study (thanks go to Gavin Woolman).
    
            Other:
                - Remove the obsolete "nworkers" argument from plot_femisurface.
                - Update the figures in the tutorial to reflect the behaviour of this new version.
                - Add a new example (TiCoSb.py, fermi surface plot with BoltzTraP2 as a library).
    
    Special thanks to Francesco Ricci and Gavin Woolman for code and example data that helped greatly with the debugging of fermisurface.
  • v20.2.1
    Version 20.2.1 of BoltzTraP2
    
            Bug fixes:
                - Make smoothen_DOS_direct() actually use its arguments (thanks go to Gavin Woolman)
                - Fix spurious cuts in the plot of the Fermi surface
                - Add snippet from the Pandas setup.py script to try and streamline installation on macOS (thanks go to Alex Ganose)
    
            Improvements:
                - Add an FHI-aims backend (thanks go to Roman Kempt) and associated data
                - Add a new -s / --scissor argument to integrate and dope to change the size of the gap (thanks go to Gavin Woolman)
                - Improve the Fermi surface visualization
                - Make the default colors in the Fermi surface plot match the band colors in the band plot
                - Make the Fermi surface color cycle configurable when using BoltzTraP2 as a library
    
            Other:
                - Update the copyright headers
  • v19.11.1
    661ff895 · Fix some units in plots ·
    Version 19.11.1 of BoltzTraP2
    
        Bug fixes:
            - Read the last Fermi level from WIEN2k files (thanks go to Gavin Abo).
            - Fix some "ohm" symbols in the plots.
    
        Improvements:
            - Write a specific header for .trace files created in uniform-lambda runs.
            - Scale uniform-lambda outputs automatically.
            - Add specific legends to uniform-lambda plots.
    
        Known outstanding bugs:
            - The abinit backend does not seem to work with versions >=1.4 of the netcdf4 module.
  • v19.7.3
    eab0896c · Create version 19.7.3 ·
    Version 19.7.3 of BoltzTraP2
    
        This version is identical to 19.7.2, and was created to solve a problem
        with the PyPI uploads.
  • v19.7.2
    Version 19.7.2 of BoltzTraP2
    
            Bug fixes:
                - The draggable() method of matplotlib legends has been
                deprecated. Remove it from BoltzTraP2.
  • v19.7.1
    Version 19.7.1 of BoltzTraP2
    
        Bug fixes:
            - The introduction of ase.cell.Cell objects in ASE 3.18.0 had
            broken our serialization routine. Fix it.
  • v19.6.2
    8eca42a3 · Small fix to setup.py ·
    Version 19.6.2 of BoltzTraP2
    
    Bug fixes:
        - Fix for setup.py on macOS (thanks go to Joakim Brorsson).
  • v19.6.1
    194e4fac · Change the version info ·
    Version 19.6.1 of BoltzTraP2
    
    Bug fixes:
        - Improve compatibility of setup.py with macOS (thanks go to Alex Ganose and Joakim Brorsson).
        - Fix logging problem in "misc" package when BoltzTraP2 us used as a module (thanks go to Alex Ganose).
        - Fix a couple of import statements.
        - Fix the legend in some temperature plots.
        - Improve the calculation of mu for the dope command (thanks go to).
        - Update some of the tests.
    
    Known outstanding bugs:
        - The abinit backend does not seem to work with versions >=1.4 of the netcdf4 module.
  • v19.1.1
    Version 19.1.1 of BoltzTraP2
    
        New features:
            - Experimental CASTEP support, contributed by Genadi Naydenov
    
        Bug fixes:
            - Fix a bug in the curvature calculation (thanks go to fraricci)
            - Fix some typos in the comments
    
        Cosmetic changes:
            - Update all copyright headers
  • v18.9.1
    5ff3b76a · Fix a unit conversion bug ·
    Version 18.9.1 of BoltzTraP2
    
        This is a bug-fixing release adressing a unit conversion bug in
        the "dope" subcommand. Thanks go to Joakim Brorsson for the report.
  • v18.8.1
    Version 18.8.1 of BoltzTraP2
    
        This is a major release focusing on improved support for
        spin-polarized calculations, and specifically those with
        noncollinear magnetic moment configurations that are incompatible
        with the full space group. This has demanded important changes in
        the low-level parts of the program, so users are encouraged to test
        this release and report any problems. We would like to acknowledge
        the contribution of Michael / 93KMZ in the form of input data,
        testing, analyses and comparisons. The release also contains a
        number of comparatively minor bug fixes and optimizations.
    
        Due to constraints on file size on PyPI, the data directory is
        now heavily compressed and must be uncompressed locally before
        using pytest or running the examples.
  • v18.7.1
    Version 18.7.1 of BoltzTraP2
    
        The highlights of this release are two new features:
    
        - Make getBands() return curvatures when asked (merge request by
          fraricci).
        - Highly experimental support for VASP inputs with KINTER (thanks
          go to Joakim Brorsson for help with debugging and testing).