WBO bond orders

[woodg07]

Really like what is happening with this project. Looking at the documentation it seems that the number of properties being exposed is currently only a handful of methods. Is there any way to request the wbo method to be added as a property in upcoming releases?

[awvwgk]

I think I have support for bond orders implemented already:

xtb-python/xtb/interface.py

Line 505 in bc55eeb

def get_bond_orders(self) -> np.ndarray:

[woodg07]

That's great thank you. For some reason I was trying to fish out the results from here:
https://xtb-python.readthedocs.io/en/latest/qcarchive.html

so for example how do you set _wfn so it returns the mayer indices in that case?

[awvwgk]

The QCSchema doesn't really schematize bond orders, but there is an inofficial schema by Psi4 providing the bond orders under the name mayer_indices when requesting properties as result from QCEngine. In all other cases the bond orders will be stored under ["extras"]["xtb"]["mayer_indices"] in the returned atomic results object as well. So you can certainly get bond orders when using xtb with QCEngine.