The latest version of the PYATB package can be obtained from the GitHub repository:

git clone


Currently, PYATB is only supported on Linux systems and has not been tested on Windows or Mac systems. To use PYATB, the following prerequisites must be installed:


  1. Before installing PYATB, you need to install the pybind11 module and mpi4py module:

    pip install pybind11


    pip install mpi4py
  2. You can set the addresses of the C++ compiler (non-MPI version), MKL library, and Eigen library through the file, and modify the relevant variables to point to the correct paths for your system.

    • To set the C++ compiler, you can modify the variable “compiler” in the For example, you can set compiler = 'icpc'.

    • To set the MKL library, you can modify the variable “mkl_library_dir” and “mkl_include_dir” in the

    • To set the Eigen library, you can modify the variable “eigen_include_dir” in the Eigen is a C++ template library for linear algebra. You can find and download it on the official website Eigen.

  3. After completing the above preparatory work, you can install PYATB with the following command:

    pip install ./
  4. After completing the installation process, you can access the pyatb executable and corresponding module, which can be imported using the import pyatb command.