[Version 2.0.2] - unreleased¶
VWN3 functional has been fixed for the spin-polarized case. It previously gave wrong results when alpha and beta densities differed. Thanks to Zhenyu Zhu for reporting the problem and also suggesting the solution.
Version 2.0.1 - 2020-05-06¶
We removed the
DEBUG_POSTFIXproperty from the properties on the
xcfuntarget. This was leading to build failures when using the library through CMake
FetchContentwith mixed release/debug mode.
Version 2.0.0 - 2020-04-14¶
BREAKING The build system will only produce a shared (default) or static library. Compilation of the static library can be requested by setting
macOS CI testing was moved to Azure Pipelines.
The dependency on pybind11 was bumped to v2.5.0
We corrected a number of wrinkles in the handling of symbol visibility in the shared library.
Version 2.0.0a4 - 2020-02-02¶
The API function
xcfun_getaccepts a single in-out
doubleparameter. It was erroneously declared to accept an array of
Version 2.0.0a3 - 2020-01-31¶
We have introduced a number of breaking changes, motivated by the need to modernize the library. See the migration guide.
Up-to-date documentation on how to build and develop XCFun.
Up-to-date documentation on how to use XCFun in your code.
A full example, based on CMake as build system generator, showing how to use the library from a C++ host. Thanks @stigrj!
A full example, based on CMake as build system generator, showing how to use the library from a C host.
A full example, based on CMake as build system generator, showing how to use the library from a Fortran host.
BREAKING All API functions are uniformly namespaced with the
BREAKING The Fortran interface has been completely rewritten using
iso_c_binding: the library can now be compiled without the use of neither a C nor a Fortran compiler. :confetti_ball:
BREAKING CMake option
XCFUN_MAX_ORDER. New default value of 6.
BREAKING CMake option
BREAKING API functions
BREAKING The CMake options
Version 2.0.0a1 - 2019-12-15¶
A user-friendly API function to set up functional evaluation
xc_user_eval_setup. Thanks @ilfreddy.
BREAKING A compiler compliant with the C++11 (or later) standard is required.
BREAKING CMake >= 3.11 is required to configure the code.
BREAKING The Python bindings are now generated using pybind11 instead of SWIG. The dependency will be fetched at configuration time if not found on your system.
BREAKING The Fortran interface is no longer build with the code, but shipped as a separate file to be compiled within your own Fortran code.