S-dftd3 for psi4

1

I was trying to employ simple dftd3 (s-dftd3) with psi4. I built s-dftd3 from source using meson, however, now I’m struggling to implement s-dftd3 in psi4. Psi4 and s-dftd3 module both are built from the source. Psi4 manual only mentions using s-dftd3 with

import dftd3

which I guess would work when both are installed through conda.
I then tried defining PYTHONPATH variable for s-dftd3 binary which do not work either. Psi4 manual does mention defining PYTHONPATH for s-dftd3.
It always complains that

Program s-dftd3 is registered with QCEngine, but cannot be found.

Any help would highly be appreciated.

2

What you need to do is go to

https://github.com/dftd3/simple-dftd3/releases/tag/v0.7.0

and download one of the .whl files, depending on which python version you have.
Use pip to install. This worked for me.

3

Concur, psi4 needs not just the main build target, the s-dftd3 executable, but the python interface to be compiled and available for import.