Joint effort for DFT-D3 / PySCF integration?

[awvwgk]

I started adding support for PySCF in my D3 reimplementation, see https://dftd3.readthedocs.io/en/latest/api/pyscf.html. However, I'm not really a PySCF user and not 100% sure whether this implementation will meet the need of PySCF users to compute dispersion energies.

Are you interested to join the effort at @dftd3 to provide a D3 implementation with integration to PySCF?

[jeanwsr]

I think https://github.com/ajz34/vdw is also a good integration of D3/D4 in PySCF. It has already integrated simple-dftd3 and dftd4, and has very recent updates.

[awvwgk]

Thanks for the tip, I'll have a look.