SIRIUS/7.0.0

New, more consistent Fortran API. This is a pre-release to test integration with CP2K.

SIRIUS/6.5.6

This release fixes the follwing issues:

• Reduce the number of CUDA stream to a reasonable value
• Improves stability of the Broyden mixer

SIRIUS/6.5.5

Last stable release before updating the Fortran API.

• fix pool allocation inside cuSolver wrapper
• change cuSolver wrapper to find N lowest eigen-pairs instead of all
• add alignment parameter for the memory pool allocator (512 bytes by default)
• capture --help parameter in cmd_args class
• minor fixes and cleanup

SIRIUS/6.5.4

• fixes for GPU memory consumption of LAPW code
• minor code refactoring and optimisations

SIRIUS/6.5.3

This release contains various bug fixes and performance optimizations discovered during benchmark and verification tests. The following changes are implemented:

• switch to github action to perform CI and get rid of Travis
• improve README documentation, add tests and acknowledgments section
• fix OMP performance in several places
• improve GPU performance for augmentation operator derivative
• use callback functions to compute radial integrals using functionality of the host Fortran code
• better code organisation
• cuSolver is now default on GPUs instead of Magma

SIRIUS/6.5.2

Fix a problem of computing augmentation operator derivative on GPUs
Test EB script

SIRIUS/6.5.1

Test EB scripts

SIRIUS/6.5.0

test container

SIRIUS/6.4.4

• fix for the omp code inside get_h_o_diag_lapw()
• fix for the floating point exception

SIRIUS/6.4.3

• fix of fortran API
• updates of python interface