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openSUSE:13.2
gromacs
gromacs.spec
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File gromacs.spec of Package gromacs
# # spec file for package gromacs # # Copyright (c) 2013,2014 SUSE LINUX Products GmbH, Nuernberg, Germany. # # All modifications and additions to the file contributed by third parties # remain the property of their copyright owners, unless otherwise agreed # upon. The license for this file, and modifications and additions to the # file, is the same license as for the pristine package itself (unless the # license for the pristine package is not an Open Source License, in which # case the license is the MIT License). An "Open Source License" is a # license that conforms to the Open Source Definition (Version 1.9) # published by the Open Source Initiative. # Please submit bugfixes or comments via http://bugs.opensuse.org/ # Name: gromacs Version: 5.0.1 Release: 0 Summary: Molecular Dynamics Package License: GPL-2.0+ Group: Productivity/Scientific/Chemistry Url: http://www.gromacs.org Source0: ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{version}.tar.gz Source1: ftp://ftp.gromacs.org/pub/manual/manual-%{version}.pdf Source2: http://gerrit.gromacs.org/download/regressiontests-%{version}.tar.gz BuildRequires: gcc-c++ BuildRequires: cmake >= 2.8.8 BuildRequires: fdupes BuildRequires: openmpi-devel %if %{defined fedora} BuildRequires: pkgconfig %else BuildRequires: pkg-config %endif BuildRequires: pkgconfig(fftw3) BuildRoot: %{_tmppath}/%{name}-%{version}-build %description 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 performance means it is used also in several other field like polymer chemistry and solid state physics. %package devel Summary: Molecular dynamics package Group: Development/Libraries/C and C++ Requires: %{name} = %{version} %description devel 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 performance means it is used also in several other field like polymer chemistry and solid state physics. This package contains development libraries and header for GROMACS %package bash Summary: Bash completion for Gromacs Group: Productivity/Other Requires: %{name} = %{version}-%{release} Requires: bash-completion BuildArch: noarch %description bash 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 performance means it is used also in several other field like polymer chemistry and solid state physics. This package contains bash completion support for gromacs. %package doc Summary: Documentation for Gromacs Group: Productivity/Scientific/Chemistry Requires: %{name} = %{version}-%{release} BuildArch: noarch %description doc 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 performance means it is used also in several other field like polymer chemistry and solid state physics. This package contains documentation for gromacs. %package openmpi Summary: Molecular dynamics package Group: Productivity/Scientific/Chemistry Requires: %{name} = %{version} %description openmpi 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 performance means it is used also in several other field like polymer chemistry and solid state physics. This package contains the openmpi version of GROMACS. %prep %setup -q tar -xzf %{S:2} %build %ifarch i386 x86_64 #increse to SSE4.1, AVX_128_FMA, AVX_256 when possible %define acce SSE2 %else %define acce None %endif mkdir nompi openmpi cd nompi # note about rpath # gromacs' cmake has too rpath much auto-magin, just # force to skip it (CMAKE_SKIP_RPATH=1) and use # LD_LIBRARY_PATH for make check cmake \ -DCMAKE_INSTALL_PREFIX=%{_prefix} \ -DCMAKE_VERBOSE_MAKEFILE=TRUE \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_C_FLAGS_RELEASE:STRING="%{optflags} -fno-strict-aliasing" \ -DCMAKE_CXX_FLAGS_RELEASE:STRING="%{optflags}" \ -DCMAKE_SKIP_RPATH=1 \ -DGMX_SIMD=%{acce} \ -DGMX_MPI=OFF \ -DGMX_THREAD_MPI=ON \ -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ -DREGRESSIONTEST_PATH="$PWD/../regressiontests-%{version}" \ -DGMX_LIB_INSTALL_DIR=%{_lib} \ .. make %{?_smp_mflags} cd ../openmpi %if %{defined fedora} %{_openmpi_load} %endif cmake \ -DCMAKE_INSTALL_PREFIX=/usr \ -DCMAKE_VERBOSE_MAKEFILE=TRUE \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_C_FLAGS_RELEASE:STRING="%{optflags} -fno-strict-aliasing" \ -DCMAKE_CXX_FLAGS_RELEASE:STRING="%{optflags}" \ -DCMAKE_SKIP_RPATH=1 \ -DGMX_SIMD=%{acce} \ -DGMX_BUILD_MDRUN_ONLY=ON \ -DGMX_MPI=ON \ -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ -DGMX_LIB_INSTALL_DIR=%{_lib} \ .. make %{?_smp_mflags} %install make -C nompi install DESTDIR=%{buildroot} make -C openmpi install DESTDIR=%{buildroot} %fdupes %{buildroot}%{_prefix} #not need when installed in /usr rm -f %{buildroot}%{_bindir}/GMXRC* # Move bash completion file to correct location mkdir -p %{buildroot}%{_sysconfdir}/bash_completion.d #concatenate all gmx-completion*, starting with gmx-completion.bash (fct defs) cat %{buildroot}%{_bindir}/gmx-completion{,?*}.bash > %{buildroot}%{_sysconfdir}/bash_completion.d/gromacs rm -f %{buildroot}%{_bindir}/gmx-completion* cp %{S:1} %{buildroot}%{_datadir}/gromacs %check %if %{defined fedora} %{_openmpi_unload} %endif LD_LIBRARY_PATH=%{buildroot}/%{_libdir} make -C nompi %{?_smp_mflags} check %post -p /sbin/ldconfig %postun -p /sbin/ldconfig %files %defattr(-,root,root,-) %{_bindir}/* %exclude %{_bindir}/*_mpi %{_datadir}/gromacs %exclude %{_datadir}/gromacs/html %exclude %{_datadir}/gromacs/template %exclude %{_datadir}/gromacs/*.pdf %{_libdir}/lib*.so.* %{_mandir}/man1/* %{_mandir}/man7/* %files doc %defattr(-,root,root,-) %doc %{_datadir}/gromacs/html %doc %{_datadir}/gromacs/*.pdf %files openmpi %defattr(-,root,root,-) %{_bindir}/*_mpi %files devel %defattr(-,root,root) %{_datadir}/gromacs/template %{_includedir}/gromacs/ %{_libdir}/*.so %{_libdir}/pkgconfig/* %files bash %defattr(-,root,root,-) %config %{_sysconfdir}/bash_completion.d/gromacs %changelog
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