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v0.8.1

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@zerothi zerothi released this 23 Feb 08:02
· 4405 commits to main since this release

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