Tools to work with so3krates implemented in the mlff package.
v0.0.1 was used to perform the calculations in
Stress and heat flux via automatic differentiation
Marcel F. Langer, J. Thorben Frank, Florian Knoop
https://arxiv.org/abs/2305.01401
Please consider citing the above reference when using mlfftools.
The package can be installed via pip:
pip install https://github.com/flokno/tools.mlff/archive/master.zip
For some specific features, tdeptools are needed which you find here.