Hello community, here is the log from the commit of package gromacs for openSUSE:Factory checked in at 2018-01-21 15:49:18 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/gromacs (Old) and /work/SRC/openSUSE:Factory/.gromacs.new (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "gromacs" Sun Jan 21 15:49:18 2018 rev:38 rq:567816 version:2018 Changes: -------- --- /work/SRC/openSUSE:Factory/gromacs/gromacs.changes 2017-11-07 09:58:14.689765431 +0100 +++ /work/SRC/openSUSE:Factory/.gromacs.new/gromacs.changes 2018-01-21 15:49:20.436875516 +0100 @@ -1,0 +2,14 @@ +Fri Jan 19 18:46:11 UTC 2018 - [email protected] + +- version bump to 2018 details here: + http://manual.gromacs.org/documentation/2018/ReleaseNotes/index.html + Highlights: + - A new dual-list dynamic-pruning algorithm for the short-ranged interactions + - PME long-ranged interactions can now run on a single GPU + - AWH (Accelerated Weight Histogram) method is now supported + - A physical validation suite is added, which runs a series of short simulations + - Conserved quantities are computed and reported for more integration schemes +- disable GPU on ppc64le, build error +- use internal tinyxml2 as tinxml-6 is broken with gromacs, only testing is build it anyhow + +------------------------------------------------------------------- Old: ---- gromacs-2016.4.tar.gz manual-2016.4.pdf regressiontests-2016.4.tar.gz New: ---- gromacs-2018.tar.gz manual-2018.pdf regressiontests-2018.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ gromacs.spec ++++++ --- /var/tmp/diff_new_pack.uO28ZP/_old 2018-01-21 15:49:28.628491132 +0100 +++ /var/tmp/diff_new_pack.uO28ZP/_new 2018-01-21 15:49:28.632490945 +0100 @@ -1,8 +1,8 @@ # # spec file for package gromacs # -# Copyright (c) 2017 SUSE LINUX GmbH, Nuernberg, Germany. -# Copyright (c) 2015-2017 Christoph Junghans <[email protected]> +# Copyright (c) 2017-2018 SUSE LINUX GmbH, Nuernberg, Germany. +# Copyright (c) 2015-2018 Christoph Junghans <[email protected]> # # All modifications and additions to the file contributed by third parties # remain the property of their copyright owners, unless otherwise agreed @@ -18,7 +18,7 @@ Name: gromacs -Version: 2016.4 +Version: 2018 Release: 0 Summary: Molecular Dynamics Package License: GPL-2.0+ @@ -34,7 +34,6 @@ BuildRequires: openmpi-devel BuildRequires: pkg-config BuildRequires: pkgconfig(fftw3) -BuildRequires: pkgconfig(tinyxml2) BuildRequires: opencl-headers BuildRequires: ocl-icd-devel BuildRoot: %{_tmppath}/%{name}-%{version}-build @@ -60,11 +59,11 @@ This package contains development libraries and header for GROMACS -%package -n libgromacs2 +%package -n libgromacs3 Summary: Libraries for Gromacs Group: System/Libraries -%description -n libgromacs2 +%description -n libgromacs3 GROMACS is a versatile and extremely well optimized package to perform molecular dynamics computer simulations and subsequent trajectory analysis. It is developed for biomolecules like proteins, but the extremely high @@ -147,10 +146,11 @@ -DGMX_SIMD=%{acce} \ -DGMX_MPI=OFF \ -DGMX_THREAD_MPI=ON \ +%ifnarch ppc64le -DGMX_GPU=ON -DGMX_USE_OPENCL=ON \ +%endif -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ - -DGMX_EXTERNAL_TINYXML2=ON \ -DREGRESSIONTEST_PATH="$PWD/../../regressiontests-%{version}" \ -DGMX_LIB_INSTALL_DIR=%{_lib} ../../ make %{?_smp_mflags} @@ -169,10 +169,11 @@ -DGMX_BUILD_MDRUN_ONLY=ON \ -DBUILD_SHARED_LIBS=OFF \ -DGMX_MPI=ON \ +%ifnarch ppc64le -DGMX_GPU=ON -DGMX_USE_OPENCL=ON \ +%endif -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ - -DGMX_EXTERNAL_TINYXML2=ON \ -DREGRESSIONTEST_PATH="$PWD/../../regressiontests-%{version}" \ -DGMX_LIB_INSTALL_DIR=%{_lib} ../../ make %{?_smp_mflags} @@ -199,8 +200,8 @@ LD_LIBRARY_PATH='%{buildroot}/%{_libdir}::%{_libdir}/mpi/gcc/openmpi/%{_lib}' make -C openmpi/build %{?_smp_mflags} check %endif -%post -n libgromacs2 -p /sbin/ldconfig -%postun -n libgromacs2 -p /sbin/ldconfig +%post -n libgromacs3 -p /sbin/ldconfig +%postun -n libgromacs3 -p /sbin/ldconfig %files %defattr(-,root,root,-) @@ -208,10 +209,12 @@ %{_bindir}/*.pl %dir %{_datadir}/gromacs %{_datadir}/gromacs/top +%ifnarch ppc64le %{_datadir}/gromacs/opencl +%endif %{_mandir}/man1/* -%files -n libgromacs2 +%files -n libgromacs3 %defattr(-,root,root,-) %{_libdir}/lib*.so.* ++++++ gromacs-2016.4.tar.gz -> gromacs-2018.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/gromacs-2016.4.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new/gromacs-2018.tar.gz differ: char 5, line 1 ++++++ manual-2016.4.pdf -> manual-2018.pdf ++++++ (binary differes) ++++++ regressiontests-2016.4.tar.gz -> regressiontests-2018.tar.gz ++++++ /work/SRC/openSUSE:Factory/gromacs/regressiontests-2016.4.tar.gz /work/SRC/openSUSE:Factory/.gromacs.new/regressiontests-2018.tar.gz differ: char 18, line 1
