SIRIUS/7.2.8

In this release:

• Improve and simplify the API functions. Now error code can be passed as an optional argument to all functions. The helper functions that set and get parameters are also simplified.
• Support for FP32 arithmetic and mixed-precision DFT. Several parameters that control the FP32/FP64 computations were added to the input schema.

SIRIUS/7.2.6

This release contains minor improvements to various parts of the code.

SIRIUS/7.2.5

• compilations fixes for VdW
• non-local occupancy matrix
• initial work on mixed-precision

SIRIUS/7.2.4

Fixed a minor bug in determining new maximum q-point of radial integrals after lattice update.

SIRIUS/7.2.3

This is a minor release with the following updates

• check for error in rotation matrices and metric tensor for the list of spglib symmetries
• add run-time exception handler (rte.hpp file)
• trace for error in reciprocal wave-vector length going out of cutoff bounds in radial integrals

SIRIUS/7.2.1

• fix in the magnetic symmetrization
• documentation
• update to ROCm 4.1
• other minor fixes and improvements

SIRIUS/7.2.0

A new pre-release contains improvements to the performance as well as some bug fixes.

SIRIUS/7.0.2

Contains fixes for Hubbard stress/forces on GPU.

SIRIUS/7.0.1

• fix in magnetic XC generation
• fix in occupancy matrix generation for lda+U
• performance fix for Davidson solver with wave-function locking

SIRIUS/6.5.7

• revert back to old Davidson solver because of performance considerations