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