Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• Fix problems with SSL and handle download errors more gracefully #350 #357
• Bump C++ Standard from 17 to 23 #340
• Bugfix in effective system pair #347
• Bugfix in gui two atom export #342
• Bind identity operator #335
• Fix sign of C6 coefficient #351
• A few doc fixes #338 #350 #354 #355

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• changed the structure of real and complex in the code (complex can now be accessed directly via the pairinteraction namespace and the pairinteraction.complex namespace is now deprecated (pairinteraction.real can still be used as before)
• allow creating single atom superposition states and calculate overlaps and matrix elements with these (see #294 or here in the documentation)
• fixed problems with the database download
• improved documentation (added different versions, added FAQs, ...)

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• Button for fitting c3/c6 coefficients added to the GUI by @Patschke
• Improved functionality for calculating c3/c6 coefficients and effective Hamiltonians with the Python API: better user interface, automatic construction of a suitable basis

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• add possibility for a user to set a custom GreenTensor

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• Improve the graphical user interface
• Add an About section to the documentation and add links to run notebooks on Google Colab
• Fix the calculation of Rydberg-Ion interaction if the distance between the ion and atom is large
• Fix sorting of eigenenergies if no eigenenergies are within the provided energy range

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• Support calculating the interaction between a Rydberg atom and an ion
• Add a quick-start guide and an introduction to different important concepts as tutorials
• Improve the README, the contributor guide, add a style guide
• Increase consistency of variable and function names
• Use mypy to ensure type-safety
• Various small improvements and fixes to the GUI
• Increase the test coverage

This is the first GitHub release of the completely new version of pairinteraction. Note that this version is not backward compatible to versions below v1.0 and breaking changes can occur until the software reaches v2.0.

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from test.pypi.org:

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

Changelog

• Speedup of 5-20x in the construction and diagonalization of Hamiltonians compared to the previous version
• Support of multi-channel quantum defect theory
• Perturbative calculation of dispersion coefficients and effective Hamiltonians up to third order
• Support of more platforms: Python >= 3.9 on Windows / Linux / Intel MacOS 13+ / ARM64 MacOS 13+
• Improved Python API: simpler, more flexible, more "pythonic"
• First version of a graphical user interface that makes use of the new Python API
• Better maintainability: improved code structure, contributor guide in the documentation, more tests

Release Notes

Builds are available for GNU/Linux, macOS, and Windows. The software can be installed via pip from pypi.org:

pip install pairinteraction

Changelog

• Improve CMake and make CI more modular
• Upgrade macOS CI to macOS 12 Monterey
• fix saveZip with no overlap (issue #174, PR #176) @johannes-moegerle
• add better comment for applySchriefferWolff (PR #176) @johannes-moegerle
• bugfix recreate systemTwo if updateFromParams E/B (PR #176) @johannes-moegerle
• Replace Boost.Serialization by Cereal (PR #158)
• fix clear new cache kill all processes before clearing cache (issue #161, PR #162) @johannes-moegerle
• fix "using Whittaker functions" (issue #159, PR #162) @johannes-moegerle
• Remove parallelization from the efield example because the serialization of the system object is currently buggy
• Consolidation of pireal and picomplex into a single C++ library (PR #144)

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 (if you use Windows, please download the wheel manually because it is too large to upload it on PyPI). 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.

Release Notes

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

• deb package: Ubuntu Focal Fossa (20.04 LTS) amd64
• rpm package: OpenSUSE Leap 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

• Implement methods for calculating the interaction between Rydberg atoms and ions by @tripiti.
• Set the default build type to RelWithDebInfo, i.e. all our binaries now contain debugging information
• Add Sphinx documentation to prebuilt Linux packages
• Fix diamagnetism
• Make it easier for users to use their own quantum defect database.
• Update quantum defects of strontium to Comput. Phys. Commun. 45, 107814
• Fix perturbative calculation for strontium
• Replace some dependencies on the Boost libraries by functionality available in C++17 and the {fmt} library
• Getting rid of all Git submodules
• Refactoring of our CMake-based build system
• Migrate CI to GitHub Actions and update all dependencies