SIRIUS/6.4.2

• adjust radial integrals for variable cell calculations

SIRIUS/6.4.1

Bugfixes

SIRIUS/6.4.0

Switch to SpFFT library. This is a pre-release to test EasyBuild scripts.

SIRIUS/6.3.4

A stable release. It contains the internal implementation of FFT driver (FFT3D class).

SIRIUS/6.3.3

A stable release. It contains the internal implementation of FFT driver (FFT3D class). In the next releases the SpFFT library will be used.

SIRIUS/6.3.2

remove a header file accidentally included in a previous pull request. It had no influence on the calculations but affects the exchange of information about the runtime between SIRIUS and the program calling it.

SIRIUS/6.3.1

Tag a new release to test EasyBuild script

SIRIUS/6.3.0

• adjust to new ELPA API; old API bindings removed
• new API functions to set/get values of the functions on the real-space FFT grid
• change enum -> enum class everywhere
• add test of Davidson solver
• minor improvements in documentation and code

SIRIUS/6.2.0

• fixed a rare bug in finding G-vector shells; now initial G-vector shells are searched using lattice symmetry matrices and only then the shells are merged by length
• refactoring some member functions into standalone functions

SIRIUS/6.1.5

Minor changes in the build scripts, update of documentation, cleanup.