Script 'mail_helper' called by obssrc Hello community, here is the log from the commit of package gromacs for openSUSE:Factory checked in at 2026-04-16 17:26:36 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/gromacs (Old) and /work/SRC/openSUSE:Factory/.gromacs.new.11940 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "gromacs" Thu Apr 16 17:26:36 2026 rev:61 rq:1347287 version:2026.1 Changes: -------- --- /work/SRC/openSUSE:Factory/gromacs/gromacs.changes 2025-05-12 16:52:17.529272747 +0200 +++ /work/SRC/openSUSE:Factory/.gromacs.new.11940/gromacs.changes 2026-04-16 17:27:14.540104039 +0200 @@ -1,0 +2,17 @@ +Wed Apr 15 10:29:07 UTC 2026 - Klaus Kämpf <[email protected]> + +- Update to version 2026.1: + * Highlights: + - Two protein force fields from AMBER, ff14SB and ff19SB, have been + ported to GROMACS as AMBER14SB and AMBER19SB. The ports also include + the new OPC and OPC3 water models as well as several others. + - Expanded support for running simulations with Neural Network Potential + models, now including link atom treatment for NNP/MM, pairlist input, + and electrostatic embedding models. + - Experimental support for H5MD as a trajectory output format for mdrun. + - Full support for using HIP as the GPU backend for AMD devices. + * See https://manual.gromacs.org/2026.1/release-notes/index.html + +- disable tests + +------------------------------------------------------------------- Old: ---- gromacs-2025.1.tar.gz manual-2025.1.pdf regressiontests-2025.1.tar.gz New: ---- gromacs-2026.1.tar.gz manual-2026.1.pdf regressiontests-2026.1.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ gromacs.spec ++++++ --- /var/tmp/diff_new_pack.pNCe3P/_old 2026-04-16 17:27:16.732194231 +0200 +++ /var/tmp/diff_new_pack.pNCe3P/_new 2026-04-16 17:27:16.732194231 +0200 @@ -1,7 +1,7 @@ # # spec file for package gromacs # -# Copyright (c) 2025 SUSE LLC +# Copyright (c) 2026 SUSE LLC and contributors # Copyright (c) 2015-2019 Christoph Junghans <[email protected]> # # All modifications and additions to the file contributed by third parties @@ -35,10 +35,10 @@ %endif %if %{with mpi} -%define libname_gromacs libgromacs_mpi10 +%define libname_gromacs libgromacs_mpi11 %define libname_gmxapi libgmxapi_mpi0 %else -%define libname_gromacs libgromacs10 +%define libname_gromacs libgromacs11 %define libname_gmxapi libgmxapi0 %endif %define libname_nblib_gmx libnblib_gmx0 @@ -50,19 +50,19 @@ %endif %bcond_with tinyxml2 -%bcond_without tests +%bcond_with tests Name: gromacs%{?with_mpi:-openmpi} -Version: 2025.1 +Version: 2026.1 Release: 0 %define uversion %{version} Summary: Molecular Dynamics Package License: Apache-2.0 AND LGPL-2.1-or-later AND BSD-3-Clause Group: Productivity/Scientific/Chemistry URL: https://www.gromacs.org -Source0: ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{uversion}.tar.gz -Source1: ftp://ftp.gromacs.org/pub/manual/manual-%{uversion}.pdf -Source2: ftp://ftp.gromacs.org/regressiontests/regressiontests-%{uversion}.tar.gz +Source0: https://ftp.gromacs.org/pub/gromacs/gromacs-%{uversion}.tar.gz +Source1: https://ftp.gromacs.org/pub/manual/manual-%{uversion}.pdf +Source2: https://ftp.gromacs.org/regressiontests/regressiontests-%{uversion}.tar.gz BuildRequires: cmake >= 3.13.0 BuildRequires: fdupes BuildRequires: gcc-c++ >= 9 @@ -230,7 +230,7 @@ -DGMX_TEST_NUMBER_PROCS=${MAX_TEST_THREADS} \ %{nil} %cmake_build -%cmake_build tests +# %%cmake_build tests %install %cmake_install ++++++ _constraints ++++++ --- /var/tmp/diff_new_pack.pNCe3P/_old 2026-04-16 17:27:16.764195549 +0200 +++ /var/tmp/diff_new_pack.pNCe3P/_new 2026-04-16 17:27:16.768195713 +0200 @@ -1,11 +1,13 @@ <?xml version="1.0"?> <constraints> <hardware> - <memory> - <size unit="G">5</size> - </memory> + <physicalmemory> + <size unit="G">8</size> + </physicalmemory> + <processors>8</processors> + <jobs>8</jobs> <disk> - <size unit="G">4</size> + <size unit="G">8</size> </disk> </hardware> </constraints> ++++++ gromacs-2025.1.tar.gz -> gromacs-2026.1.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/gromacs-2025.1.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new.11940/gromacs-2026.1.tar.gz differ: char 12, line 1 ++++++ manual-2025.1.pdf -> manual-2026.1.pdf ++++++ (binary differes) ++++++ regressiontests-2025.1.tar.gz -> regressiontests-2026.1.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/regressiontests-2025.1.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new.11940/regressiontests-2026.1.tar.gz differ: char 13, line 1
