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0.10.0

Released 9 of June 2020.

Contributors

A total of 4 people contributed to this release. People with a "+" by their names contributed a patch for the first time.

  • Jonas Lundholm Bertelsen
  • Nick Papior
  • Pol Febrer +
  • Thomas Frederiksen

Pull requests merged

A total of 8 pull requests were merged for this release.

  • #174: Enhancing the siesta outSile
  • #180: Fixed some bugs in the out sile
  • #197: WIP: improved Geometry.sort, for #191
  • #210: Added __repr__ to some common classes
  • #211: Cleaned setup.py and removed shipped sources
  • #212: Moved a parenthesis that went unnoticed during pathlib conversion
  • #215: ENH: added first Dispatcher method
  • #226: ufunc on SparseCSR and derived types
  • 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 (@tfrederiksen)
  • 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