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Welcome to sisl documentation!

sisl is a tool to manipulate an increasing amount of density functional theory code input and/or output. It is also a tight-binding code implementing extremely fast and scalable tight-binding creation algorithms (for millions of orbitals). sisl is developed in particular with TBtrans in mind to act as a tight-binding Hamiltonian input engine for N-electrode non-equilibrium Green function transport calculations.

sisl is hosted here


sisl consists of several distinct features:

  • Geometries; create, extend, combine, manipulate different geometries readed from a large variety of DFT-codes and/or from generically used file formats.
  • Hamiltonian; easily create tight-binding Hamiltonians with user chosen number of orbitals per atom. Or read in Hamiltonians from DFT software such as Siesta, Wannier90, etc. Secondly, there is intrinsic capability of orthogonal and non-orthogonal Hamiltonians.
  • Generic output files from DFT-software. A set of output files are implemented which provides easy examination of output files.
  • Command line utilities for processing of data files for a wide variety of file formats.

A table of contents for all methods may be found here while a table of contents for the sub-modules may be found here.