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.
– 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.
– 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.