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CP2K v7.1

@oschuett oschuett released this
· 1857 commits to master since this release
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  • SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
  • xTB: Tight-binding module based on doi:10.1021/acs.jctc.7b00118.
  • RPA / GW / MP2: migrated to DBCSR tensors.
  • HELIUM: New canonical worm algorithm based on doi:10.1103/PhysRevE.74.036701.
  • XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT.
  • NEGF: Contact-specific temperature, correct shift and scale factors.
  • S-ALMO: Major refactoring, added wide variety of options.
  • CDFT: Cleanup and bug fixing.
  • FPGA interface for pw FFT.
  • Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm.
  • The cp2k_shell was integrated into the main binary, simply call cp2k with -s or --shell.
  • Development moved from SVN to Git.