Release Notes

Builds are available for GNU/Linux, macOS, and Windows. The different packages were built on the following architectures:

• NEW! Flatpak: flatpak install org.pairinteraction.Pairinteraction
• deb package: Ubuntu Focal Fossa (20.04 LTS) amd64
• rpm package: OpenSUSE Leap 15.4 x86_64
• macOS dmg: macOS 11
• Windows exe: Compiled with Visual Studio 16 2019

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line. Note that it might be necessary to upgrade pip by calling pip install --upgrade pip beforehand.

Changelog

• Fixed some PyQt bugs in the GUI by @jxm083
• Added a basic test for the GUI
• Replaced Boost.Test with doctest as the unit test framework
• Added workflows for sanitizers and fixed the discovered bugs
• Added a QSplitter to the GUI so that settings panel and plot panel can be resized relative to one another
• Added a pre-commit workflow for coherent code style
• Fixed a sign error in the wavefunctions tutorial by @frederic-hummel
• Fixed deprecated NumPy type errors by @PhilipOsterholz
• Added SonarCloud integration for static code analysis
• Changed the cache path to use the default directory for each OS
• Fixed locale bug that messed up the cache on macOS
• Added a nice gallery for the tutorials using nbsphinx
• Added microarchitecture optimizations to the compiler switches, binaries from CI builds now require a processor with AVX2 (essentially any CPU from 2014 or newer)
• Added support for LAPACK to speed up the diagonalization
• Added support for Intel MKL as a LAPACK provider
• Added support for divide-and-conquer diagonalization for even better performance (up to 10x speedup compared to native Eigen diagonalization)
• Added a new tutorial on how to use the GUI with examples from literature by @SimonHollerith
• Add a splash screen, providing information on the startup of the GUI.
• Add support for new python API to the GUI (to enable, set Misc > Experimental Features > Use new python API as backend)
• With the new python API enabled, the GUI allows calculating pair potentials for strontium.