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sisl: Toolbox for electronic structure calculations

The Python library sisl was born out of a need to handle (create and read), manipulate and analyse output from DFT programs. It was initially developed by Nick Papior (co-developer of Siesta) as a side-project to TranSiesta and TBtrans to efficiently analyse TBtrans output for N-electrode calculations.

Since then it has expanded to accommodate a rich set of DFT code input/outputs.

– Quick-start guides

New to sisl? Quickly get started with basic tutorials and getting used to the basic details of sisl.

– User guide
– API reference

Already familiar with sisl and how to use it? Look through the API section to discover more functionality and details on the parameters and in-depth usage.

API documentation
– Chat with us

Join our Discord channel to share scripts, get help, or simply hang out.

sisl is also part of the training material for a series of workshops hosted here.