Installation

Linux only 🐧

SALTED is only available on Linux OS. For Windows users, please use WSL or virtual machines.

Install SALTED

You can find the SALTED program on GitHub. In the SALTED directory, simply run make, followed by pip install .

Editable python package

If you want to modify the code, you can install SALTED with the following command:

python -m pip install -e .

where -e means editable installation, which means you can modify the code and the changes will be reflected in the installed package. This is useful for looking into the code / debugging.

Dependencies

  • featomic: featomic installation requires a RUST compiler. To install a RUST compiler, run: curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh && source "$HOME/.cargo/env". featomic can then be installed using pip install git+https://github.com/metatensor/featomic.git.

  • mpi4py: mpi4py is required to use MPI parallelisation; SALTED can nonetheless be run without this. A parallel h5py installation is required to use MPI parellelisation. This can be installed by running: HDF5_MPI="ON" CC=mpicc pip install --no-cache-dir --no-binary=h5py h5py provided HDF5 has been compiled with MPI support.

  • pip install meson ninja to run f2py using meson backend following versions of Python > 3.12.

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.