This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental.

Goals of this project are

• create a high-level interface to the extended tight binding methods
• allow low-level access to the components forming the actual energy expression
• provide a framework to handle and manipulate parametrization data

Explicit non-goals are

• provide functionality beyond singlepoint calculations in this library (like geometry optimization or molecular dynamics)

This project is packaged for the conda package manager and available on the conda-forge channel. To install the conda package manager we recommend the miniforge installer. If the conda-forge channel is not yet enabled, add it to your channels with

conda config --add channels conda-forge

Once the conda-forge channel has been enabled, this project can be installed with:

conda install tblite

It is possible to list all of the versions available on your platform with:

conda search tblite --channel conda-forge

Now you are ready to use tblite.