zerothi/sisl: 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 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.

• Shapes 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