Script 'mail_helper' called by obssrc Hello community, here is the log from the commit of package gromacs for openSUSE:Factory checked in at 2023-04-06 15:57:45 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/gromacs (Old) and /work/SRC/openSUSE:Factory/.gromacs.new.19717 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "gromacs" Thu Apr 6 15:57:45 2023 rev:57 rq:1077705 version:2023 Changes: -------- --- /work/SRC/openSUSE:Factory/gromacs/gromacs.changes 2023-01-02 15:01:52.829253877 +0100 +++ /work/SRC/openSUSE:Factory/.gromacs.new.19717/gromacs.changes 2023-04-06 15:57:49.520934055 +0200 @@ -1,0 +2,39 @@ +Sun Apr 2 19:22:23 UTC 2023 - andy great <andythe_gr...@pm.me> + +- Update to 2023 + * Highlights: + - The SYCL GPU implementation, which is the GPU portability + layer that supports all major GPU platforms, has received + major extensions in support for both platforms and features. + To ensure portability in practice, the GROMACS GPU portability + layer is actively developed with multiple SYCL implementations + (hipSYCL, oneAPI DPC++, IntelLLVM) and regularly tested on + multiple GPU backends. + - SYCL supports more GPU offload features: bonded forces and + direct GPU-GPU communication with GPU-aware MPI. + - SYCL hardware support includes AMD (including RDNA support + added here) and Intel for production as well as NVIDIA GPUs + (not for production). + - SYCL optimizations targeting important HPC platforms. + - PME decomposition has been optimized and extended to support + offloading the entire PME calculation to multiple GPUs, + including the FFT computation; when combined with cuFFTmp or + heFFTe this enables much improved strong scaling + (experimental feature). + - CUDA Graph support has been added to execute GPU-resident + single-/multi-GPU simulations using thread-MPI entirely on the + GPU to improve performance (experimental feature). + - New ensemble temperature mdp options allow setting the + temperature of the ensemble for simulations without + temperature coupling or with different reference temperatures. + - With gmx dssp, GROMACS now has a native implementation of the + DSSP algorithm, which replaces gmx do_dssp. + * See https://manual.gromacs.org/2023/release-notes/index.html +- Update to 2022.6 + * Bugfix release, see + https://manual.gromacs.org/2023/release-notes/2022/2022.6.html +- Update to 2022.5 + * Bugfix release, see + https://manual.gromacs.org/2023/release-notes/2022/2022.5.html + +------------------------------------------------------------------- Old: ---- gromacs-2022.4.tar.gz manual-2022.4.pdf regressiontests-2022.4.tar.gz New: ---- gromacs-2023.tar.gz manual-2023.pdf regressiontests-2023.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ gromacs.spec ++++++ --- /var/tmp/diff_new_pack.F8GSgR/_old 2023-04-06 15:57:53.444956216 +0200 +++ /var/tmp/diff_new_pack.F8GSgR/_new 2023-04-06 15:57:53.452956261 +0200 @@ -1,7 +1,7 @@ # -# spec file for package gromacs +# spec file # -# Copyright (c) 2022 SUSE LLC +# Copyright (c) 2023 SUSE LLC # Copyright (c) 2015-2019 Christoph Junghans <jungh...@votca.org> # # All modifications and additions to the file contributed by third parties @@ -30,10 +30,10 @@ %endif %if %{with mpi} -%define libname_gromacs libgromacs_mpi7 +%define libname_gromacs libgromacs_mpi8 %define libname_gmxapi libgmxapi_mpi0 %else -%define libname_gromacs libgromacs7 +%define libname_gromacs libgromacs8 %define libname_gmxapi libgmxapi0 %endif %define libname_nblib_gmx libnblib_gmx0 @@ -48,7 +48,7 @@ %bcond_without tests Name: gromacs%{?with_mpi:-openmpi} -Version: 2022.4 +Version: 2023 Release: 0 %define uversion %{version} Summary: Molecular Dynamics Package ++++++ gromacs-2022.4.tar.gz -> gromacs-2023.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/gromacs-2022.4.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new.19717/gromacs-2023.tar.gz differ: char 13, line 1 ++++++ manual-2022.4.pdf -> manual-2023.pdf ++++++ (binary differes) ++++++ regressiontests-2022.4.tar.gz -> regressiontests-2023.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/regressiontests-2022.4.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new.19717/regressiontests-2023.tar.gz differ: char 13, line 1
