Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

Python functions for taking molecular quadrupole tensors and converting to forms for comparison to literature.

An Avogadro plugin to run CREST calculations

Molecular structure representation and file format conversion in Rust

This is the repository for the python scripts developed by Brock A. Dyer relating to proton transport simulations

A convenient interface to xtb (and CREST) in Python

A convenient interface to xtb (and CREST) in Avogadro 2