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CP2K v2023.1

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@oschuett oschuett released this 01 Jan 13:09
· 2316 commits to master since this release
v2023.1
d9e4739
  • Add gradients for SOS-MP2 and RPA incl. benchmarks (#2208,#2271,#2473)
  • TDDFT/Linear Response: Add GAPW/GAPW_XC and ADMM/GAPW options (#2200)
  • TDDFT: Add excited state forces as property (#2363)
  • RI-RPA: Allow for XC correction in ADMM RI-RPA (#2216)
  • RTP: Velocity gauge and magnetic delta pulse (#2343)
  • GW: Automatically extrapolate k-point mesh (#2229)
  • xTB: Add vdW options (#2431)
  • xTB: Fix electronic energy dependence on EPS_DEFAULT (#2287)
  • Vibrational analysis: Raman Intensities (#2263)
  • New pseudopotentials and basis sets (#2472, #2193)
  • Improve NewtonX interface (#2443)
  • Fist: Add LAMMPS style tabulated pair potentials (#2313)
  • EC: Variational Density-Corrected DFT (DC-DFT) (#2322)
  • Update active space interface (#2346)
  • Helium: Add missing xyz output format (#2432)
  • SIRIUS: Add support for libvdwxc (#2270)
  • ELPA: Fix block size issue on GPU (#2407)
  • Drop Support for MPI 2.0 (#2438)
  • Add experimental CMake build system (#2364)
  • Fix regtests on ARM64 (#1855)
  • Start testing with Address Sanitizer (#2306)
  • Start testing on macOS Apple M1 (sponsored by MacStadium)
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