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