0.8.1
Released 23 of February 2017.
Contributors
A total of 1 people contributed to this release. People with a “+” by their names contributed a patch for the first time.
Nick Papior
Pull requests merged
A total of 0 pull requests were merged for this release.
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 the Geometry 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 in sgeom to define the precision.
Shape has 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