Ridge regression force fields in Python.
This repository is based on the ACE descriptor [1] as descibed in [2] and implemented in [3]
Install julia-1.5.4
go in julia (julia in terminal)
press ] to go to package manager
run the following:
registry add https://github.com/JuliaRegistries/General
registry add https://github.com/JuliaMolSim/MolSim.git
add JuLIP, IPFitting, ACE, NeighbourLists, Einsum
pin JuLIP@v0.10; pin IPFitting@v0.5.0; pin ACE@0.8
Then, install the julia Python package with:
pip install julia
Finally, install Castle with (from inside the repository where setup.py is):
pip install .
[1] Drautz, R. (2019). Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 99(1), 014104.
[2] Dusson, G., Bachmayr, M., Csanyi, G., Drautz, R., Etter, S., van der Oord, C., & Ortner, C. (2022). Atomic cluster expansion: Completeness, efficiency and stability. Journal of Computational Physics, 110946.
[3] ACE.jl https://github.com/ACEsuit/ACE.jl