v0.8.1
You are heavily encouraged to update as this incorporates many new features and bug-fixes.
-
Fix a bug when reading non-Gamma TSHS files, now the
supercell information is correct. -
tbtncSileSiesta now distinguishes between:
electronic_temperature [K]
and
kT [eV]
where the units are not the same. -
Fixed TBT_DN.nc TBT_UP.nc detection as a
Sile
-
Added information printout for the TBT.nc files
sdata siesta.TBT.nc --info
will print out what information is contained in the file.
-
Atoms
overhauled with a lot of the utility routines
inherent to theGeometry
object.
It is now much faster to perform operations on this
object. -
The FDF sile now allows setting and retrieving variables
from the fdf file. Hence one may now set specific
fdf flags via:sdata RUN.fdf --set SolutionMethod Transiesta
-
Changed default output precision for TXT files to .8f.
Additionally one may use flag--format
insgeom
to
define the precision. -
Shape
s have been added. There are now several Shapes
which may be used to easily find atoms within a given Shape.
This should in principle allow construction of very complex Shapes
and easier construction of complex Hamiltonians