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v0.10.0
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@zerothi zerothi released this 09 Jun 21:03
v0.10.0
0018324

  • Exposing sisl_toolbox as a module for external contributions
    Now stuff contributed from 3rd parties can easily be included
    in a toolbox which is a separate module.

  • Changed asarray (as*) methods for SparseGeometry
    Now we have a dispatch class which enables one
    to store the behaviour as variables and then post-process

  • Using *.geom or geometry.atom is now deprecated, use
    *.geometry and geometry.atoms instead (respectively)

  • Added spin-rotation for density matrices, this will
    enable sisl to manipulate DM and write them for
    Siesta calculations

  • Enabled all numpy.ufuncs (np.exp(H))

  • Added nanoribbons construction (Thomas)

  • Internal change to pathlib for files and paths

  • Added velocity calculations for NC+SOC Hamiltonians

  • Sparse pattern transposes of non-full matrices, fixed bug

  • Changed Geometry.sort to be more diverse (this may break old code)
    This new way of sorting is way more flexible and allows very fine
    control, fixes #191, #197

  • Added a bilayer geometry which can create twisted bilayers #181, #186

  • Enabled VASP *CAR files to write/read dynamic specifications #185

  • Enabled xarray.DataArray returning from BrillouinZone objects #182

  • Several improvements to outSileSiesta.read_scf #174, #180

  • A huge performance increase for data extraction in tbtncSileTbtrans
    (thanks to Gaetano Calogero for finding the bottleneck)

  • Added preliminary usage of Mixers, primarily intented for extending
    sisl operations where SCF are used (may heavily change).

  • Lots of small bug-fixes

  • Now sisl is Python >=3.6 only, #162

This release was helped by the following committers (THANKS):

  • Thomas Frederiksen
  • Pol Febrer
  • Jonas Lundholm Bertelsen
  • Bernhard Kretz
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