Installation

Install SALTED

Install SALTED directly from GitHub:

pip install git+https://github.com/andreagrisafi/SALTED.git

Install electronic-structure codes

SALTED is to date interfaced with the following electronic-structure codes: CP2K, PySCF, and FHI-aims. If you are interested in using SALTED in combination with other codes, please contact one of the developers.

PySCF

To install PySCF, you can follow the instructions here.

Please note that PySCF works well with small systems like molecules and clusters, but it lacks the scalability to handle periodic systems. We suggest using CP2K or FHI-aims for these applications.

FHI-aims

Please use recent versions of FHI-aims, the tutorial presented in this documentation will use the version 240403.

To install FHI-aims on your cluster or PC, you will need a FHI-aims licence and you can find further information here. Then you can follow the tutorial Basics of Running FHI-aims to install FHI-aims. The CMake file is important and you can find more information in the CMake Tutorial for Compiling FHI-aims (parallel version).

Especially, you can find an FHI-aims focused tutorial on SALTED here in FHI-aims-club.

CP2K

Printing of RI density coefficients and 2-center auxiliary integrals needed to train SALTED is made available starting from the v2023.1 release of CP2K.