Hello community, here is the log from the commit of package gromacs for openSUSE:Factory checked in at 2019-12-24 14:30:22 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/gromacs (Old) and /work/SRC/openSUSE:Factory/.gromacs.new.6675 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "gromacs" Tue Dec 24 14:30:22 2019 rev:44 rq:759039 version:2019.5 Changes: -------- --- /work/SRC/openSUSE:Factory/gromacs/gromacs.changes 2019-11-15 22:40:28.736472729 +0100 +++ /work/SRC/openSUSE:Factory/.gromacs.new.6675/gromacs.changes 2019-12-24 14:30:32.554592572 +0100 @@ -1,0 +2,17 @@ +Mon Dec 23 18:17:04 UTC 2019 - Christoph Junghans <jungh...@votca.org> + +- version bump to 2019.5 details here: + http://manual.gromacs.org/documentation/2019.5/release-notes/2019/2019.5.html + Hightlights: + - Fix use of uninitialized data on PME only ranks + - Fix out of range memory access with free-energy calculations + - Fix error with intermolecular interactions and domain decomposition + - Fix issues with AWH with pull-geometry ‘direction’ to be periodic + - Remove assertion failure with AWH when not using the initial stage + - Fix dihedral angle calculation near 180 degree boundary + - Remove problematic output of gmx angle tool + - Check that libhwloc headers and runtime match + - Fix .gro file formatting with large boxes + - Fix duplicate PDB CONECT record output + +------------------------------------------------------------------- Old: ---- gromacs-2019.4.tar.gz manual-2019.4.pdf regressiontests-2019.4.tar.gz New: ---- gromacs-2019.5.tar.gz manual-2019.5.pdf regressiontests-2019.5.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ gromacs.spec ++++++ --- /var/tmp/diff_new_pack.JbHNfa/_old 2019-12-24 14:30:41.402596853 +0100 +++ /var/tmp/diff_new_pack.JbHNfa/_new 2019-12-24 14:30:41.450596876 +0100 @@ -1,7 +1,7 @@ # # spec file for package gromacs # -# Copyright (c) 2019 SUSE LINUX GmbH, Nuernberg, Germany. +# Copyright (c) 2019 SUSE LLC # Copyright (c) 2015-2019 Christoph Junghans <jungh...@votca.org> # # All modifications and additions to the file contributed by third parties @@ -16,6 +16,7 @@ # Please submit bugfixes or comments via https://bugs.opensuse.org/ # + # Build with OpenMPI %if 0%{?sle_version} == 0 %define mpiver openmpi2 @@ -34,14 +35,14 @@ %endif Name: gromacs -Version: 2019.4 +Version: 2019.5 Release: 0 %define uversion %{version} %define sover 4 Summary: Molecular Dynamics Package -License: GPL-2.0-or-later and Apache-2.0 +License: GPL-2.0-or-later AND Apache-2.0 Group: Productivity/Scientific/Chemistry -Url: http://www.gromacs.org +URL: http://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: http://gerrit.gromacs.org/download/regressiontests-%{uversion}.tar.gz @@ -143,6 +144,11 @@ %build source %{_libdir}/mpi/gcc/%{mpiver}/bin/mpivars.sh +# save some memory +%ifarch ppc64le +%global _smp_mflags -j1 +%endif + %ifarch %x86 x86_64 #increse to SSE4.1, AVX_128_FMA, AVX_256 when possible %define acce SSE2 ++++++ _constraints ++++++ --- /var/tmp/diff_new_pack.JbHNfa/_old 2019-12-24 14:30:41.702596998 +0100 +++ /var/tmp/diff_new_pack.JbHNfa/_new 2019-12-24 14:30:41.710597002 +0100 @@ -5,7 +5,7 @@ <size unit="G">2</size> </physicalmemory> <disk> - <size unit="G">2</size> + <size unit="G">3</size> </disk> </hardware> <sandbox>kvm</sandbox> ++++++ gromacs-2019.4.tar.gz -> gromacs-2019.5.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/gromacs-2019.4.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new.6675/gromacs-2019.5.tar.gz differ: char 5, line 1 ++++++ manual-2019.4.pdf -> manual-2019.5.pdf ++++++ (binary differes) ++++++ regressiontests-2019.4.tar.gz -> regressiontests-2019.5.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/regressiontests-2019.4.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new.6675/regressiontests-2019.5.tar.gz differ: char 18, line 1
