Pairinteraction

Release Notes

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

- **NEW!** [Flatpak](https://flathub.org/apps/org.pairinteraction.Pairinteraction): `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](https://sonarcloud.io/project/overview?id=pairinteraction_pairinteraction) 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](https://www.pairinteraction.org/pairinteraction/sphinx/html/examples_gui/introduction/gui_introduction.html) with [examples from literature](https://www.pairinteraction.org/pairinteraction/sphinx/html/examples_gui/macrodimers/macrodimers.html) 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](https://www.pairinteraction.org/pairinteraction/sphinx/html/atom_ion_interaction.html) 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](https://www.pairinteraction.org/pairinteraction/sphinx/html/introduction.html#defining-states).
- 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

Release Notes

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

- `deb` package: Ubuntu bionic (18.04 LTS) amd64
- `rpm` package: OpenSUSE Leap x86_64
- Mac OS X `dmg`: Mac OS X 10.14
- Windows `exe`: Compiled with Visual Studio 2017

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
- Fix crash on Windows which was caused by a missing dependency
- Fix crash which occurred if a symmetry sector did not contain any states
- Implement a method for specifying the two-atom basis explicitly: We can pass a vector containing pairs of indices of one-atom basis vectors to `SystemTwo.setOneAtomBasisvectors()`. The specified pairs of one-atom basis vectors are then combined to two-atom basis vectors.

[build-link]: https://pairinteraction.github.io/pairinteraction/sphinx/html/installation.html#building-from-source

Release Notes

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

- `deb` package: Ubuntu bionic (18.04 LTS) amd64
- `rpm` package: OpenSUSE Leap x86_64
- Mac OS X `dmg`: Mac OS X 10.14
- Windows `exe`: Compiled with Visual Studio 2017

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling `pip install pairinteraction` from the command line.

Changelog
- Julia interface by atombear: The pairinteraction software can now be used as a library for the Julia programming language. To obtain the library, [compile pairinteraction from source][build-link] using the `-DWITH_JULIA=On` cmake configuration switch.
- Fix bug in calculation of radial matrix elements from model potentials which could cause pairinteraction to crash
- Update build environment

[build-link]: https://pairinteraction.github.io/pairinteraction/sphinx/html/installation.html#building-from-source

Release Notes

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

- `deb` package: Ubuntu xenial (16.04 LTS), bionic (18.04 LTS) amd64
- `rpm` package: OpenSUSE Leap x86_64
- Mac OS X `dmg`: Mac OS X 10.12
- Windows `exe`: Compiled with Visual Studio 2015

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling `pip install pairinteraction` from the command line.

Changelog
- The pairinteraction library can now use a Green tensor approach for calculating the interaction between Rydberg atoms which can be enabled by `SystemTwo.enableGreenTensor(True)`.
- This allows the calculation of pair potentials or van der Waals coefficients in the vicinity of a surface (perfectly conducting plate), see the tutorials [pair_potential_near_surface.ipynb][potential-link] and [vdw_near_surface.ipynb][vdw-link].

[potential-link]: https://pairinteraction.github.io/pairinteraction/sphinx/html/pair_potential_near_surface.html
[vdw-link]: https://pairinteraction.github.io/pairinteraction/sphinx/html/vdw_near_surface.html

Release Notes

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

- `deb` package: Ubuntu xenial (16.04 LTS), bionic (18.04 LTS) amd64
- `rpm` package: OpenSUSE Leap x86_64
- Mac OS X `dmg`: Mac OS X 10.12
- Windows `exe`: Compiled with Visual Studio 2015

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling `pip install pairinteraction` from the command line.

Attention: the pairinteraction library was renamed from `libpairinteraction` to `pairinteraction`. The Python tutorials were adapted accordingly.

Changelog
- The pairinteraction Python 3 library can be installed from [PyPI][pypi-link] using pip by executing `pip install pairinteraction` from the command line.
- The pairinteraction library was renamed to `pairinteraction`. The GUI is now located in the folder `pairinteraction_gui` and can be started by executing the command`start_pairinteraction_gui`, if pairinteraction was installed from the command line.
- If pairinteraction is [compiled from source][compilation-link] and the Intel MKL has been installed, the FEAST eigensolver can be used for fast calculation of parts of the energy spectrum.

[pypi-link]: https://pypi.org/project/pairinteraction/
[compilation-link]: https://pairinteraction.github.io/pairinteraction/sphinx/html/installation.html#building-from-source