CP2k

Changes since 6.1:

• 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.
• The cp2k_shell was integrated into the main binary, simply call cp2k with -s or --shell.
• .sopt and .popt variants are no longer built, use OMP_NUM_THREADS=1 instead

libxc

• fix missing linkage with libm for standard math functions