Installation¶

Install via PyPI¶

To install PYATB from PyPI, ensure that mpi4py is available in your Python environment. We recommend installing it via conda:

conda install -c conda-forge mpi4py
pip install pyatb

Install from Source¶

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

git clone https://github.com/pyatb/pyatb.git

Prerequisites¶

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:

Python 3.8 or newer
C++ compiler
pybind11
Eigen3
NumPy
SciPy
mpi4py
Matplotlib
ASE

Building Wheel Files (.whl)¶

PYATB provides a convenient Docker-based workflow for building manylinux-compliant wheel packages.

The build_wheels.sh script will automatically create a Docker environment and compile the wheel files:

./build_wheels.sh

If you need to build wheels for a specific Python version, modify the CIBW_BUILD variable inside the script. For example:

CIBW_BUILD="cp313-manylinux_x86_64"

will generate wheel files for Python 3.13.