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Change Log

Version 2.1.1 - 2020-11-12

Changed

  • Linux and macOS continuous integration testing is run on GitHub actions. See PR #145

Fixed

  • We polished the installation of header files, CMake target export files, and Python module. These are especially relevant for Conda packaging XCFun. See PR #143
  • A numerical issue with SCAN functionals and small density gradients was fixed by James Furness (@JFurness1). See issue #144 reported by Xing Zhang (@fishjojo) and subsequent PR #146 for the fix.

Version 2.1.0 - 2020-09-18

  • Many new functionals in the SCAN family have been added. Thanks to James Furness for the contribution. See PR #140
  • The library is now available both as a Spack and a Conda package.
  • The library can now be natively compiled on Linux, macOS, and Windows.

Changed

  • BREAKING CMake >= 3.14 is required to configure the code.

Version 2.0.2 - 2020-07-15

Fixed

  • 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. See PR #134 and issue #132.

Version 2.0.1 - 2020-05-06

Fixed

  • We removed the DEBUG_POSTFIX property from the properties on the xcfun target. This was leading to build failures when using the library through CMake FetchContent with mixed release/debug mode.

Version 2.0.0 - 2020-04-14

Changed

  • BREAKING The build system will only produce a shared (default) or static library. Compilation of the static library can be requested by setting BUILD_SHARED_LIBS to OFF.
  • macOS CI testing was moved to Azure Pipelines.
  • The dependency on pybind11 was bumped to v2.5.0

Fixed

  • We corrected a number of wrinkles in the handling of symbol visibility in the shared library.

Version 2.0.0a7 - 2020-04-10

Fixed

  • Address warnings from compilers. Fix #90.

Version 2.0.0a6 - 2020-02-23

Fixed

  • Compilation with GCC 5.4.0.

Version 2.0.0a5 - 2020-02-20

Fixed

  • Handling of 64-bit integers in the Fortran interface.

Version 2.0.0a4 - 2020-02-02

Fixed

  • The API function xcfun_get accepts a single in-out double parameter. It was erroneously declared to accept an array of double-s instead.

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.

Added

  • Up-to-date API documentation generated with Doxygen, breathe, and Sphinx.
  • Up-to-date documentation on how to build and develop XCFun.
  • Up-to-date documentation on how to use XCFun in your code.
  • API functions xcfun_which_vars and xcfun_which_mode.
  • 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.

Changed

  • BREAKING All API functions are uniformly namespaced with the xcfun_ prefix.
  • 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. 🎊
  • BREAKING CMake option XCFun_XC_MAX_ORDER renamed to XCFUN_MAX_ORDER. New default value of 6.
  • BREAKING CMake option XCFun_ENABLE_PYTHON_INTERFACE renamed to XCFUN_PYTHON_INTERFACE.

Deprecated

Removed

  • BREAKING API functions xc_serialize, xc_deserialize, xc_set_fromstring, and xc_derivative_index.
  • BREAKING The CMake options ENABLE_FC_SUPPORT and ENABLE_64BIT_INTEGERS.

Fixed

Security

Version 2.0.0a2 - 2020-01-21

Version 2.0.0a1 - 2019-12-15

Added

  • A user-friendly API function to set up functional evaluation xc_user_eval_setup. Thanks @ilfreddy.

Changed

  • 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.