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CP2K v2022.1
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@oschuett oschuett released this 09 Jul 21:25
· 1522 commits to master since this release
v2022.1
71f6a37
  • Migrate tensor operations to new sparse matrix library DBM (#1863)
  • Add HIP support for PW (#1864)
  • Drop support for GCC 5 (#1878)
  • Add GAPW Voronoi integration (#1919)
  • Remove deprecated sections LIBXC and KE_LIBXC (#1921)
  • Add LibXC equivalents to ADMM exchange potentials (#1972)
  • Improve support for metaGGA functionals (#1974)
  • Use SPLA for offloading dgemm on GPUs in the mp2 module (#1951)
  • TDDFT: enable state following using transition charge finger print (#1991)
  • Add barostat for frozen atoms in absolute coordinate (#2000)
  • Fix linkage of COSMA (#2021)
  • Migrate to centralized __OFFLOAD_CUDA/HIP flags (#2027)
  • Add low-scaling SOS-Laplace MP2 forces (#2031)
  • Refactoring of basis set optimization code (#2068)
  • Add k-points for the GW self-energy (#2073)
  • CDFT: forces based on Hirshfeld partitioning (#2111)
  • RPA: Add low-scaling gradients (#2131)
  • MP2: Add more solvers (#2142)
  • GW: Add 4-center Hartree-Fock and ADMM for exchange self-energy (#2145)
  • Print vibrational modes for Newton-X (#2146)
  • Add partially occupied Wannier states (#2154)
  • Voronoi integration: Mitigated issues with symmetric structures, more diagnostic output (#2171)
  • Add GAPW_XC for TDDFPT energies (#2178)
Assets 5
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