Installation

Installing from the Python Package Index (PyPI)

For users who simply want to use the python interface or the graphical user interface, we recommend installing pairinteraction from the Python Package Index by calling

pip install --only-binary pairinteraction --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ pairinteraction

from the command line if you are using the pip package manager. Alternatively, you can run uv pip install [...], if you are using the uv package manager.

This gives you access to the pairinteraction Python library. Before starting to use the pairinteraction library, we recommend running the following commands in the terminal to ensure that the package is correctly installed:

# print the current version of the pairinteraction library
pairinteraction --version

# run a module test to check if everything is working correctly
pairinteraction test

# download the databases for the species you want to use (e.g. Rb and Yb174_mqdt)
pairinteraction download Rb Yb174_mqdt

For examples on how to use the pairinteraction package, visit the Tutorials - Python API section of the documentation.

In addition, a graphical user interface of pairinteraction is installed and can be started by executing

pairinteraction gui

from the command line. This allows you to do some common and basic calculations without writing any code. For more information on how to use the graphical user interface, visit the Tutorials - Graphical User Interface section of the documentation.

Advanced Installation

For developers and experienced users who want to adjust the source code to their own needs, or want to contribute to the package we recommend building the software from source. Some instructions on how to do this can be found in the Advanced Installation.