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SIRIUS/6.5.3

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@toxa81 toxa81 released this 21 Apr 21:33
· 1537 commits to master since this release
427bdcb

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