xcfun - 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.

- C++
Published by robertodr over 5 years ago

xcfun - 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.

- C++
Published by robertodr over 5 years ago

xcfun - XCFun v2.0.2

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

- C++
Published by robertodr over 5 years ago

xcfun - XCFun v2.0.1

This release fixes build problems when using through CMake FetchContent.

- C++
Published by robertodr almost 6 years ago

xcfun - XCFun v2

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

- C++
Published by robertodr almost 6 years ago

xcfun - XCFun v2: seventh alpha version

Silence compiler warnings.

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Published by robertodr almost 6 years ago

xcfun - XCFun v2: sixth alpha version

Fix a compilation error with GCC 5.4.0

- C++
Published by robertodr almost 6 years ago

xcfun - XCFun v2: fifth alpha version

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

- C++
Published by robertodr about 6 years ago

xcfun - XCFun v2: fourth alpha version

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

- C++
Published by robertodr about 6 years ago

xcfun - 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! :confettiball: :clinkingglasses:

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

- C++
Published by robertodr about 6 years ago

xcfun - XCFun v2: second alpha version

• Drop Python 2.7 support in CI
• Avoid linking against libstdc++

- C++
Published by robertodr about 6 years ago

xcfun - XCFun v2: first alpha version

- C++
Published by bast about 6 years ago