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CP2K v8.1

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@oschuett oschuett released this 30 Dec 16:57
· 1732 commits to master since this release
  • Fix bug affecting ADMM on GPUs (#893)
  • Fix bug affecting Amber dihedrals (#984)
  • Drop support for Python 2 and non-OpenMP builds
  • Add interfaces to GRRM17 and SCINE codes
  • Add support for Cosma (
  • Add support for Voronoi integration of electron density (
  • Add support for output of electron density in compressed BQB format (
  • OpenMP refactoring and speed-ups for one electron integrals
  • Response code for polarizabilities: add finite difference debug, hybrid functionals, and ADMM
  • Harris functional based on Kohn-Sham density
  • TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
  • NNP: Behler-Parrinello Neural Network Potentials
  • XAS_TDP: Add OT solver and improve performance
  • mGGA: Add stress tensor and fix bug (#1116)
  • QMMM: Add benchmarks and speedup GEEP with OpenMP
  • LS: Add sign calculation based on submatrix method
  • ALMO: Add trust region methods
  • RI-HFX: Add resolution of identity for Hartree-Fock exchange
  • RPA/GW/MP2: Several optimizations and refactoring to low-scaling implementation
  • CUDA: GPU acceleration of collocate and integrate grid operations (experimental)