-------------------------------------------------------------------------------- Fedora Update Notification FEDORA-2024-16a717f3bc 2024-11-06 03:51:37.801190 -------------------------------------------------------------------------------- Name : cp2k Product : Fedora 41 Version : 2024.3 Release : 2.fc41 URL : https://www.cp2k.org/ Summary : Ab Initio Molecular Dynamics Description : CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. CP2K does not implement Car-Parinello Molecular Dynamics (CPMD). This package contains the non-MPI single process and multi-threaded versions. -------------------------------------------------------------------------------- Update Information: 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 -------------------------------------------------------------------------------- ChangeLog: * Mon Oct 28 2024 Cristian Le <cristian.le@xxxxxxxxxxx> - 2024.3-2 - Rebuild for dbcsr 2.7.0 * Thu Oct 24 2024 Packit <hello@xxxxxxxxxx> - 2024.3-1 - Update to 2024.3 upstream release * Thu Oct 24 2024 Zbigniew JÄ?drzejewski-Szmek <zbyszek@xxxxxxxxx> - 2024.1-13 - Apply patches to make build reproducible * Thu Oct 24 2024 Zbigniew JÄ?drzejewski-Szmek <zbyszek@xxxxxxxxx> - 2024.1-12 - Drop unneeded call to modules.sh -------------------------------------------------------------------------------- This update can be installed with the "dnf" update program. Use su -c 'dnf upgrade --advisory FEDORA-2024-16a717f3bc' at the command line. For more information, refer to the dnf documentation available at http://dnf.readthedocs.io/en/latest/command_ref.html#upgrade-command-label All packages are signed with the Fedora Project GPG key. More details on the GPG keys used by the Fedora Project can be found at https://fedoraproject.org/keys --------------------------------------------------------------------------------
-- _______________________________________________ package-announce mailing list -- package-announce@xxxxxxxxxxxxxxxxxxxxxxx To unsubscribe send an email to package-announce-leave@xxxxxxxxxxxxxxxxxxxxxxx Fedora Code of Conduct: https://docs.fedoraproject.org/en-US/project/code-of-conduct/ List Guidelines: https://fedoraproject.org/wiki/Mailing_list_guidelines List Archives: https://lists.fedoraproject.org/archives/list/package-announce@xxxxxxxxxxxxxxxxxxxxxxx Do not reply to spam, report it: https://pagure.io/fedora-infrastructure/new_issue
