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 #182Several 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