v0.10.0
-
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 forSparseGeometry
Now we have a dispatch class which enables one
to store the behaviour as variables and then post-process -
Using
*.geom
orgeometry.atom
is now deprecated, use
*.geometry
andgeometry.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 -
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