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Release CP2K v2024.2 · cp2k/cp2k · GitHub
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CP2K v2024.2
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New Features
- Many new pages in the methods section of the manual
- ECP nuclear gradients (#3210)
- New basis sets (#3266, #3276 #3460, #3561)
- TDA Kernel methods (#3273)
- Bethe Salpeter equation for molecules (#3308, #3329)
- Stress prediction in NequIP & Allegro (#3428, #3445)
- GW for small unit cells with full k-points (#3448, #3505, #3513)
- Hedin shift for G0W0 (#3533)
- i-PI server functionality (#3420)
- Infrastructure for Kpoint symmetries (#3482)
New Libraries
- Machine learning with the DeePMD-kit (#3145)
- Dispersion correction with the DFTD4 library (#3501)
- GPU support via OpenCL (#3321, #3315, #3375)
Breaking Changes
- Increase ScaLAPACK default block size to 64 (#3184)
- Remove
BROYDEN_MIXING_NEWoption (#3346) - Remove
KP_RI_EXTENSION_FACTOR"keyword (#3223) - Mark support for QUIP and PEXSI as deprecated (#3600)
Fixes
- Fix oscillator strength for TDDFT+SOC within length and velocity representation (#3201)
- External potential: Do not re-parse potential function at each grid-point (#3204)
- PWDFT: Print the band gap and total energy (#3211)
- Fix bug #3218 in screening of hfx derivatives (#3221)
- Fix bug #3217 in printout of eigenvalues and eigenvectors (#3230)
- Improve element comparison in reftraj (#3337)
- Allegro: Fix parallelization with virials (#3445)
- FFTW: Fix import/export wisdom file (#3492, #3496)
Assets 5
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