As far as tasks, I’m going to suggest the task list go on GitHub for tracking: Full and privileged xtb integration · Issue #1447 · OpenChemistry/avogadrolibs · GitHub
I think the first step would be to figure out how to get Mac static binaries for the xtb releases to go with the current Linux and Win-64 builds.
That can certainly occur in parallel with itemizing the list of features (e.g., you seem very interested in crest conformers) and starting with some Python scripts because they’re easy / fast to try before the C++ implementations.