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File gromacs.spec of Package gromacs
# # spec file for package gromacs # # Copyright (c) 2020 SUSE LLC # Copyright (c) 2015-2019 Christoph Junghans <junghans@votca.org> # # 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 https://bugs.opensuse.org/ # # Build with OpenMPI %if 0%{?sle_version} == 0 %define mpiver openmpi2 Obsoletes: gromacs-openmpi < %{version} %else %if 0%{?sle_version} <= 120300 %define mpiver openmpi %else Obsoletes: gromacs-openmpi < %{version} %if 0%{?sle_version} <= 150000 %define mpiver openmpi2 %else %define mpiver openmpi3 %endif %endif %endif Name: gromacs Version: 2019.6 Release: 0 %define uversion %{version} %define sover 4 Summary: Molecular Dynamics Package License: GPL-2.0-or-later AND Apache-2.0 Group: Productivity/Scientific/Chemistry 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 BuildRequires: %{mpiver} BuildRequires: %{mpiver}-devel BuildRequires: cmake >= 2.8.8 BuildRequires: fdupes BuildRequires: gcc-c++ BuildRequires: ocl-icd-devel BuildRequires: opencl-headers BuildRequires: pkg-config 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 -n libgromacs%sover Summary: Libraries for Gromacs Group: System/Libraries %description -n libgromacs%sover 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 libraries 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 %{mpiver} Summary: Molecular dynamics package Group: Productivity/Scientific/Chemistry Requires: %{name} = %{version} %description %{mpiver} 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 %{mpiver} version of GROMACS. %prep %setup -q -n %{name}-%{uversion} tar -xzf %{S:2} %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 %else %define acce None %endif mkdir nompi cd nompi # note about rpath # gromacs' cmake has too much rpath auto-magic, just # force to skip it (CMAKE_SKIP_RPATH=1) and use # LD_LIBRARY_PATH for checks below # regression are currently broken on i686, https://redmine.gromacs.org/issues/2584 # and cannot be used with GMX_BUILD_MDRUN_ONLY=ON %{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 \ %ifarch x86_64 -DGMX_GPU=ON -DGMX_USE_OPENCL=ON \ %endif -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ %ifnarch i586 %arm # regressiontest are not support on 32-bit archs: http://redmine.gromacs.org/issues/2584#note-35 -DREGRESSIONTEST_PATH="$PWD/../../regressiontests-%{uversion}" \ %endif -DGMX_LIB_INSTALL_DIR=%{_lib} ../../ %make_jobs cd ../.. mkdir %{mpiver} cd %{mpiver} %{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 \ -DBUILD_SHARED_LIBS=OFF \ -DGMX_MPI=ON \ %ifarch x86_64 -DGMX_GPU=ON -DGMX_USE_OPENCL=ON \ %endif -DGMX_SYMLINK_OLD_BINARY_NAMES=OFF \ -DGMX_OPENMP=ON \ -DGMX_LIB_INSTALL_DIR=%{_lib} ../../ %make_jobs %install cd nompi %cmake_install cd ../%{mpiver} %cmake_install cd .. #no need when installed in /usr rm -f %{buildroot}%{_bindir}/GMXRC* # Move bash completion file to correct location mkdir -p %{buildroot}%{_datadir}/bash_completion.d #concatenate all gmx-completion*, starting with gmx-completion.bash (fct defs) cat %{buildroot}%{_bindir}/gmx-completion{,?*}.bash > %{buildroot}%{_datadir}/bash_completion.d/gromacs rm -f %{buildroot}%{_bindir}/gmx-completion* cp %{S:1} %{buildroot}%{_datadir}/gromacs %fdupes -s %{buildroot} %check #s390x is too slow for tests %ifnarch s390x LD_LIBRARY_PATH=%{buildroot}/%{_libdir} make -C nompi/build %{?_smp_mflags} check LD_LIBRARY_PATH='%{buildroot}/%{_libdir}::%{_libdir}/mpi/gcc/%{mpiver}/%{_lib}' make -C %{mpiver}/build %{?_smp_mflags} check %endif %post -n libgromacs%sover -p /sbin/ldconfig %postun -n libgromacs%sover -p /sbin/ldconfig %files %defattr(-,root,root,-) %{_bindir}/gmx %{_bindir}/*.pl %dir %{_datadir}/gromacs %{_datadir}/gromacs/top %ifarch x86_64 %{_datadir}/gromacs/opencl %exclude %{_datadir}/gromacs/opencl/gromacs/*/*.h %exclude %{_datadir}/gromacs/opencl/gromacs/*/*/*.h %endif %{_mandir}/man1/* %files -n libgromacs%sover %defattr(-,root,root,-) %{_libdir}/lib*.so.* %files doc %defattr(-,root,root,-) %doc %{_datadir}/gromacs/*.pdf %doc %{_datadir}/gromacs/README* %doc %{_datadir}/gromacs/COPYING %files %{mpiver} %defattr(-,root,root,-) %{_bindir}/*_mpi %files devel %defattr(-,root,root) %{_datadir}/gromacs/template %{_datadir}/cmake %{_includedir}/gromacs/ %{_libdir}/*.so %{_libdir}/pkgconfig/* %ifarch x86_64 %dir %{_datadir}/gromacs/opencl %{_datadir}/gromacs/opencl/gromacs/*/*.h %{_datadir}/gromacs/opencl/gromacs/*/*/*.h %endif %files bash %defattr(-,root,root,-) %dir %{_datadir}/bash_completion.d %{_datadir}/bash_completion.d/gromacs %changelog
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