stable

cp2k-2024.3-1.fc42 and dbcsr-2.7.0-2.fc42

FEDORA-2024-2aec19b60d created by lecris 4 months ago for Fedora 42

Update cp2k to 2024.3

Release notes: cp2k 2024.3

This is a minor release to fix an issue with the PW environment that can lead to stalls during MD (https://github.com/cp2k/cp2k/issues/3661).

Release notes: cp2k 2024.2

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_NEW option (#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)

Update dbcsr to 2.7.0

Release notes: dbcsr 2.7.0

Main changes in this release:

  • improve OpenCL backend (thanks to @hfp )
  • include H100 kernels (thanks to @abussy )
  • introduce experimental G2G support (thanks to @gsitaram )
  • Initialize member variables of derived types (thanks to @fstein93 )
  • some minor bug fixes

This update's test gating status has been changed to 'waiting'.

4 months ago

This update's test gating status has been changed to 'ignored'.

4 months ago

This update's test gating status has been changed to 'waiting'.

4 months ago

This update's test gating status has been changed to 'ignored'.

4 months ago

This update has been submitted for stable by bodhi

4 months ago

Please login to add feedback.

Metadata
Type
unspecified
Karma
0
Signed
Content Type
RPM
Test Gating
Autopush Settings
Unstable by Karma
-1
Stable by Karma
1
Stable by Time
0 days
Dates
submitted
4 months ago
in testing
4 months ago
in stable
4 months ago
approved
4 months ago
BZ#2296245 dbcsr-2.7.0 is available
0
0
BZ#2303184 cp2k-2024.3 is available
0
0

Automated Test Results