XCFun v2.1.1

This patch release fixes two bugs:

• The SCAN functionals were affected by numerical issues with small gradient values. Spotted by @fishjojo and fixed by @JFurness1. Thank you both!
• The installation of header files, CMake export files, and the Python module was also fixed. Mostly relevant for the Conda package.

XCFun v2.1.0

This minor release adds new functionals and usage improvements:

• Thanks to @JFurness1, XCFun now provides many functionals in the SCAN family of metaGGAs.
• The code can be built natively on Windows.
• XCFun and its Python bindings can be installed in a Conda environment. The package is on the conda-forge channel.

XCFun v2.0.2

This release fixes a bug in the definition of the VWN3 correlation functional in the spin-polarized case.

XCFun v2.0.1

This release fixes build problems when using through CMake FetchContent.

XCFun v2

XCFun v2.0.0 is finally out as a stable release!

XCFun v2: seventh alpha version

Silence compiler warnings.

XCFun v2: sixth alpha version

Fix a compilation error with GCC 5.4.0

XCFun v2: fifth alpha version

Fixes handling of 64-bit integers when coupled to Fortran hosts.

XCFun v2: fourth alpha version

Further improvements to the documentation and a bugfix for the Fortran binding of the xcfun_get API function.

XCFun v2: third alpha version

This alpha version introduces a number of breaking changes, motivated by the need to modernize the library.
It also means we are getting closer to a proper v2.0.0 release! 🎊 🥂

See the change log for a list of these changes and the migration guide for help on how to adapt to these breaking changes.