This repo repackges the DFT-D3 (https://github.com/dftd3/simple-dftd3) and DFT-D4 (https://github.com/dftd4/dftd4) for PySCF. OpenMP for the two packages are disabled in this repo due to its potential conflicts to PyTorch. This is the main difference to the multi-threading versions of dftd3 and dftd4 released on PyPI.

pip install pyscf-dispersion

If PyTorch is not used in your program, you can still install the multi-threading releases through pip install dftd3 dftd4