dd1e26
%ifnarch s390 s390x
dd1e26
%global with_openmpi 1
dd1e26
%else
dd1e26
%global with_openmpi 0
dd1e26
%endif
dd1e26
6e06a8
Name:		gromacs
Dominik Mierzejewski 4036f9
Version:	4.6.7
Dominik Mierzejewski c9ed7c
Release:	2%{?dist}
4fd2f7
Summary:	Fast, Free and Flexible Molecular Dynamics
6e06a8
Group:		Applications/Engineering
6e06a8
License:	GPLv2+
6e06a8
URL:		http://www.gromacs.org
c0d315
b37700
Source0:	ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{version}.tar.gz
1c5746
Source1:	ftp://ftp.gromacs.org/pub/manual/manual-%{version}.pdf
6e06a8
Source6:	gromacs-README.fedora
6e06a8
939be9
BuildRequires:	cmake
Dominik Mierzejewski 4036f9
BuildRequires:	atlas-devel >= 3.10.1
6e06a8
BuildRequires:	fftw-devel
6e06a8
BuildRequires:	gsl-devel
1b055a
BuildRequires:	libxml2-devel
6e06a8
BuildRequires:	libX11-devel
e48395
BuildRequires:	lesstif-devel
5b702d
# To get rid of executable stacks
c0d315
%ifnarch aarch64 ppc64le
Dominik Mierzejewski 4036f9
BuildRequires:	/usr/bin/execstack
c0d315
%endif
6e06a8
Dominik Mierzejewski c9ed7c
Requires:	gromacs-common = %{version}-%{release}
Dominik Mierzejewski 4036f9
Requires:	gromacs-libs = %{version}-%{release}
6e06a8
b830fd
6e06a8
%description
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
6e06a8
6e06a8
This package provides single and double precision binaries.
6e06a8
The documentation is in the package gromacs-common.
6e06a8
939be9
mdrun has been compiled with thread parallellization, so it runs in parallel
939be9
on shared memory systems. If you want to run on a cluster, you probably want
939be9
to install one of the MPI parallellized packages.
939be9
4fd2f7
N.B. All binaries have names starting with g_, for example mdrun has been
4fd2f7
renamed to g_mdrun.
4fd2f7
4fd2f7
6e06a8
%package common
6e06a8
Summary:	GROMACS shared data and documentation
6e06a8
Group:		Applications/Engineering
1b055a
BuildArch:	noarch
6e06a8
6e06a8
%description common
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
6e06a8
4fd2f7
This package includes architecture independent data and documentation.
6e06a8
6e06a8
6e06a8
%package devel
6e06a8
Summary:	GROMACS header files and development libraries
6e06a8
Group:		Applications/Engineering
Dominik Mierzejewski c9ed7c
Requires:	gromacs-libs = %{version}-%{release}
6e06a8
6e06a8
%description devel
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
4fd2f7
4fd2f7
This package contains header files and development libraries for the GROMACS
4fd2f7
molecular dynamics software. You need it if you want to write your own analysis
4fd2f7
programs.
4fd2f7
4fd2f7
7fad78
%package libs
7fad78
Summary:	GROMACS shared libraries
7fad78
Group:		System Environment/Libraries
7fad78
7fad78
%description libs
7fad78
GROMACS is a versatile and extremely well optimized package to perform
7fad78
molecular dynamics computer simulations and subsequent trajectory analysis.
7fad78
It is developed for biomolecules like proteins, but the extremely high
7fad78
performance means it is used also in several other field like polymer chemistry
7fad78
and solid state physics.
7fad78
7fad78
This package contains libraries needed for operation of GROMACS.
7fad78
7fad78
dd1e26
%if %{with_openmpi}
1b055a
%package openmpi
1b055a
Summary:	GROMACS Open MPI binaries and libraries
4fd2f7
Group:		Applications/Engineering
1b055a
Obsoletes:	gromacs-mpi < %{version}-%{release}
Dominik Mierzejewski c9ed7c
Requires:	gromacs-common = %{version}-%{release}
Dominik Mierzejewski 4036f9
Requires:	gromacs-openmpi-libs = %{version}-%{release}
1b055a
BuildRequires:	openmpi-devel
a90b74
Requires:	openmpi
6e06a8
1b055a
%description openmpi
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
6e06a8
939be9
mdrun has been compiled with thread parallellization (for running on
939be9
a single node) and with Open MPI (for running on multiple nodes).
939be9
This package single and double precision binaries and libraries.
6e06a8
6e06a8
7fad78
%package openmpi-libs
7fad78
Summary:	GROMACS Open MPI shared libraries
7fad78
Group:		System Environment/Libraries
7fad78
Obsoletes:	gromacs-mpi-libs < %{version}-%{release}
7fad78
Requires:	openmpi
7fad78
7fad78
%description openmpi-libs
7fad78
GROMACS is a versatile and extremely well optimized package to perform
7fad78
molecular dynamics computer simulations and subsequent trajectory analysis.
7fad78
It is developed for biomolecules like proteins, but the extremely high
7fad78
performance means it is used also in several other field like polymer chemistry
7fad78
and solid state physics.
7fad78
7fad78
This package contains libraries needed for operation of GROMACS Open MPI.
7fad78
7fad78
1b055a
%package openmpi-devel
1b055a
Summary:	GROMACS Open MPI development libraries
4fd2f7
Group:		Applications/Engineering
1b055a
Obsoletes:	gromacs-mpi-devel < %{version}-%{release}
1b055a
Requires:	gromacs-devel = %{version}-%{release}
031fca
Requires:	gromacs-openmpi = %{version}-%{release}
1b055a
Requires:	openmpi-devel
4fd2f7
6e06a8
1b055a
%description openmpi-devel
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
4fd2f7
1b055a
This package contains development libraries for GROMACS Open MPI.
939be9
You may need it if you want to write your own analysis programs.
dd1e26
%endif
4fd2f7
4fd2f7
Deji Akingunola 8861b5
%package mpich
Deji Akingunola 8861b5
Summary:	GROMACS MPICH binaries and libraries
e3131b
Group:		Applications/Engineering
Dominik Mierzejewski c9ed7c
Requires:	gromacs-common = %{version}-%{release}
Dominik Mierzejewski 4036f9
Requires:	gromacs-mpich-libs = %{version}-%{release}
Deji Akingunola 8861b5
Requires:	mpich
Deji Akingunola 8861b5
# Libs were branched from gromacs, so there are 64-bit installs that have 32-bit packages installed (at version 4.5.3-2)
Deji Akingunola 8861b5
Provides:	%{name}-mpich2 = %{version}-%{release}
Deji Akingunola 8861b5
Obsoletes:	gromacs-mpich2 < 4.6.3-2
e3131b
Deji Akingunola 8861b5
%description mpich
e3131b
GROMACS is a versatile and extremely well optimized package to perform
e3131b
molecular dynamics computer simulations and subsequent trajectory analysis.
e3131b
It is developed for biomolecules like proteins, but the extremely high
e3131b
performance means it is used also in several other field like polymer chemistry
e3131b
and solid state physics.
e3131b
939be9
mdrun has been compiled with thread parallellization (for running on
Deji Akingunola 8861b5
a single node) and with MPICH (for running on multiple nodes).
939be9
This package single and double precision binaries and libraries.
e3131b
Deji Akingunola 8861b5
%package mpich-libs
Deji Akingunola 8861b5
Summary:	GROMACS MPICH shared libraries
7fad78
Group:		System Environment/Libraries
Deji Akingunola 8861b5
Requires:	mpich
Deji Akingunola 8861b5
Provides:	%{name}-mpich2-libs = %{version}-%{release}
Deji Akingunola 8861b5
Obsoletes:	%{name}-mpich2-libs < 4.6.3-2
7fad78
Deji Akingunola 8861b5
%description mpich-libs
7fad78
GROMACS is a versatile and extremely well optimized package to perform
7fad78
molecular dynamics computer simulations and subsequent trajectory analysis.
7fad78
It is developed for biomolecules like proteins, but the extremely high
7fad78
performance means it is used also in several other field like polymer chemistry
7fad78
and solid state physics.
7fad78
Deji Akingunola 8861b5
This package contains libraries needed for operation of GROMACS MPICH.
7fad78
7fad78
Deji Akingunola 8861b5
%package mpich-devel
Deji Akingunola 8861b5
Summary:	GROMACS MPICH development libraries
e3131b
Group:		Applications/Engineering
e3131b
Requires:	gromacs-devel = %{version}-%{release}
Deji Akingunola 8861b5
Requires:	gromacs-mpich = %{version}-%{release}
Deji Akingunola 8861b5
BuildRequires:	mpich-devel
Deji Akingunola 8861b5
Requires:	mpich-devel
Deji Akingunola 8861b5
Provides:	%{name}-mpich2-devel = %{version}-%{release}
Deji Akingunola 8861b5
Obsoletes:	%{name}-mpich2-devel < 4.6.3-2
e3131b
Deji Akingunola 8861b5
%description mpich-devel
e3131b
GROMACS is a versatile and extremely well optimized package to perform
e3131b
molecular dynamics computer simulations and subsequent trajectory analysis.
e3131b
It is developed for biomolecules like proteins, but the extremely high
e3131b
performance means it is used also in several other field like polymer chemistry
e3131b
and solid state physics.
e3131b
Deji Akingunola 8861b5
This package contains development libraries for GROMACS MPICH.
939be9
You may need it if you want to write your own analysis programs.
4fd2f7
e48395
%package ngmx
e48395
Summary:	GROMACS X11 visualization program
e48395
Group:		Applications/Engineering
Dominik Mierzejewski c9ed7c
Requires:	gromacs-libs = %{version}-%{release}
e48395
e48395
%description ngmx
e48395
GROMACS is a versatile and extremely well optimized package to perform
e48395
molecular dynamics computer simulations and subsequent trajectory analysis.
e48395
It is developed for biomolecules like proteins, but the extremely high
e48395
performance means it is used also in several other field like polymer chemistry
e48395
and solid state physics.
e48395
e48395
This package contains ngmx, the X11 visualization program.
6e06a8
6e06a8
6e06a8
%package bash
6e06a8
Summary:	GROMACS bash completion
6e06a8
Group:		Applications/Engineering
6e06a8
Requires:	bash-completion
1b055a
BuildArch:	noarch
1b055a
6e06a8
6e06a8
%description bash
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
6e06a8
4fd2f7
This package provides bash completion for GROMACS.
6e06a8
6e06a8
6e06a8
%package zsh
6e06a8
Summary:	GROMACS zsh support
6e06a8
Group:		Applications/Engineering
6e06a8
Requires:	zsh
1b055a
BuildArch:	noarch
1b055a
6e06a8
6e06a8
%description zsh
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
6e06a8
4fd2f7
This package provides scripts needed to run GROMACS with zsh and zsh
4fd2f7
completion.
6e06a8
6e06a8
6e06a8
%package csh
6e06a8
Summary:	GROMACS csh support
6e06a8
Group:		Applications/Engineering
6e06a8
Requires:	csh
1b055a
BuildArch:	noarch
1b055a
6e06a8
6e06a8
%description csh
4fd2f7
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7
It is developed for biomolecules like proteins, but the extremely high
4fd2f7
performance means it is used also in several other field like polymer chemistry
4fd2f7
and solid state physics.
6e06a8
4fd2f7
This package provides scripts needed to run GROMACS with csh and a completion
4fd2f7
script.
6e06a8
6e06a8
%prep
b37700
%setup -q
Dominik Mierzejewski 4036f9
mkdir {serial,mpich,openmpi}{,_d}
6e06a8
6e06a8
%build
6e06a8
# Assembly kernels haven't got .note.GNU-stack sections
6e06a8
# because of incompatibilies with Microsoft Assembler.
6e06a8
# Add noexecstack to compiler flags
6e06a8
a90b74
export CFLAGS="%optflags -Wa,--noexecstack -fPIC"
Dominik Mierzejewski 4036f9
export LDFLAGS="-L%{_libdir}/atlas"
6e06a8
4fd2f7
# Default options, used for all compilations
Dominik Mierzejewski 4036f9
export DEFOPTS="\
Dominik Mierzejewski 4036f9
 -DBUILD_SHARED_LIBS=ON \
Dominik Mierzejewski 4036f9
 -DCMAKE_C_FLAGS_RELEASE= \
Dominik Mierzejewski 4036f9
 -DCMAKE_CXX_FLAGS_RELEASE= \
Dominik Mierzejewski 4036f9
 -DCMAKE_SKIP_RPATH:BOOL=ON \
Dominik Mierzejewski 4036f9
 -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON \
Dominik Mierzejewski 4036f9
 -DGMX_BLAS_USER=satlas \
Dominik Mierzejewski 4036f9
 -DGMX_LAPACK_USER=satlas \
Dominik Mierzejewski 4036f9
 -DGMX_X11=ON \
Dominik Mierzejewski 4036f9
 -DGMXLIB=%{_lib} \
Dominik Mierzejewski 4036f9
"
939be9
export DOUBLE="-D GMX_DOUBLE=ON" # Double precision
Dominik Mierzejewski 4036f9
export MPI="-DGMX_MPI=ON -DGMX_THREAD_MPI=OFF -DGMX_DEFAULT_SUFFIX=OFF"
1b055a
e48395
# Acceleration flag
e48395
export CPUACC="None"
e48395
# .. but on x86_64 we know that SSE2 is available always, so
e48395
%ifarch x86_64
e48395
export CPUACC="SSE2"
e48395
%endif
e48395
export DEFOPTS+=" -DGMX_CPU_ACCELERATION=${CPUACC}"
4fd2f7
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
cd serial${p}
Dominik Mierzejewski 4036f9
%cmake $DEFOPTS $(test -n "$p" && echo $DOUBLE) ..
939be9
make VERBOSE=1 %{?_smp_mflags}
6e06a8
cd ..
Dominik Mierzejewski 4036f9
done
6e06a8
dd1e26
%if %{with_openmpi}
1b055a
%{_openmpi_load}
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
SUFFIXCONF="-D GMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}${p}"
Dominik Mierzejewski 4036f9
cd openmpi${p}
Dominik Mierzejewski 4036f9
%cmake $DEFOPTS $MPI $SUFFIXCONF $(test -n "$p" && echo $DOUBLE) ..
Dominik Mierzejewski 4036f9
make VERBOSE=1 %{?_smp_mflags}
6e06a8
cd ..
Dominik Mierzejewski 4036f9
done
1b055a
%{_openmpi_unload}
dd1e26
%endif
1b055a
Deji Akingunola 8861b5
%{_mpich_load}
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
SUFFIXCONF="-D GMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}${p}"
Dominik Mierzejewski 4036f9
cd mpich${p}
Dominik Mierzejewski 4036f9
%cmake $DEFOPTS $MPI $SUFFIXCONF $(test -n "$p" && echo $DOUBLE) ..
Dominik Mierzejewski 4036f9
make VERBOSE=1 %{?_smp_mflags}
e3131b
cd ..
Dominik Mierzejewski 4036f9
done
Deji Akingunola 8861b5
%{_mpich_unload}
6e06a8
4fd2f7
1b055a
%install
dd1e26
%if %{with_openmpi}
1b055a
%{_openmpi_load}
939be9
# Make install-mdrun target is broken, do install manually
Dominik Mierzejewski 4036f9
mkdir -p %{buildroot}{$MPI_BIN,$MPI_LIB}
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
cd openmpi${p}
Dominik Mierzejewski 4036f9
install -p -m 755 src/kernel/mdrun${MPI_SUFFIX}${p} %{buildroot}$MPI_BIN/g_mdrun${MPI_SUFFIX}${p}
Dominik Mierzejewski 4036f9
cp -a src/*/lib*${MPI_SUFFIX}${p}.so* %{buildroot}$MPI_LIB/
6e06a8
cd ..
Dominik Mierzejewski 4036f9
done
1b055a
%{_openmpi_unload}
dd1e26
%endif
6e06a8
Deji Akingunola 8861b5
%{_mpich_load}
939be9
# Make install-mdrun target is broken, do install manually
Dominik Mierzejewski 4036f9
mkdir -p %{buildroot}{$MPI_BIN,$MPI_LIB}
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
cd mpich${p}
Dominik Mierzejewski 4036f9
install -p -m 755 src/kernel/mdrun${MPI_SUFFIX}${p} %{buildroot}$MPI_BIN/g_mdrun${MPI_SUFFIX}${p}
Dominik Mierzejewski 4036f9
cp -a src/*/lib*${MPI_SUFFIX}${p}.so* %{buildroot}$MPI_LIB/
e3131b
cd ..
Dominik Mierzejewski 4036f9
done
Deji Akingunola 8861b5
%{_mpich_unload}
6e06a8
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
cd serial${p}
6e06a8
make DESTDIR=%{buildroot} INSTALL="install -p" install
6e06a8
cd ..
Dominik Mierzejewski 4036f9
done
939be9
Dominik Mierzejewski 4036f9
mkdir -p %{buildroot}%{_docdir}/gromacs
Dominik Mierzejewski 4036f9
install -pm 644 AUTHORS COPYING README %{buildroot}%{_docdir}/gromacs
6e06a8
# Install manual & packager's note
Dominik Mierzejewski 4036f9
install -cpm 644 %{SOURCE1} %{buildroot}%{_docdir}/gromacs/manual.pdf
Dominik Mierzejewski 4036f9
install -cpm 644 %{SOURCE6} %{buildroot}%{_docdir}/gromacs/README.fedora
6e06a8
Dominik Mierzejewski 4036f9
pushd %{buildroot}
6e06a8
# Fix GMXRC file permissions
Dominik Mierzejewski 4036f9
chmod a+x ./%{_bindir}/GMXRC ./%{_bindir}/GMXRC.*
6e06a8
6e06a8
# Rename binaries and man pages to prevent clashes
6e06a8
# (This is done here so that we don't need to mess with machine generated makefiles.
939be9
for bin in do_dssp editconf eneconv genbox genconf genion genrestr gmxcheck gmxdump grompp make_edi make_ndx mdrun mk_angndx pdb2gmx tpbconv trjcat trjconv trjorder xpm2ps; do
Dominik Mierzejewski 4036f9
for p in '' _d ; do
Dominik Mierzejewski 4036f9
mv ./%{_bindir}/${bin}${p} ./%{_bindir}/g_${bin}${p}
Dominik Mierzejewski 4036f9
done
6e06a8
done
6e06a8
6e06a8
for bin in demux.pl xplor2gmx.pl; do
Dominik Mierzejewski 4036f9
mv ./%{_bindir}/$bin ./%{_bindir}/g_${bin}
6e06a8
done
6e06a8
939be9
for bin in do_dssp editconf eneconv genbox genconf genion genrestr gmxcheck gmxdump grompp make_edi make_ndx mdrun mk_angndx pdb2gmx tpbconv trjcat trjconv trjorder xpm2ps; do
Dominik Mierzejewski 4036f9
mv ./%{_mandir}/man1/${bin}.1 ./%{_mandir}/man1/g_${bin}.1
6e06a8
done
6e06a8
6e06a8
# Move completion files around
Dominik Mierzejewski 4036f9
chmod a-x ./%{_bindir}/completion.*
Dominik Mierzejewski 4036f9
mkdir -p ./%{_datadir}/zsh/site-functions
Dominik Mierzejewski 4036f9
mv ./%{_bindir}/completion.zsh ./%{_datadir}/zsh/site-functions/gromacs
Dominik Mierzejewski 4036f9
mkdir -p ./%{_sysconfdir}/bash_completion.d
Dominik Mierzejewski 4036f9
mv ./%{_bindir}/completion.bash ./etc/bash_completion.d/gromacs
Dominik Mierzejewski 4036f9
mv ./%{_bindir}/completion.csh ./%{_docdir}/gromacs
6e06a8
6e06a8
# Remove .la files
Dominik Mierzejewski 4036f9
find ./ -name *.la -delete
4fd2f7
5b702d
# Get rid of executable stacks
c0d315
%ifnarch aarch64 ppc64le
Dominik Mierzejewski 4036f9
find ./ -name *.so.* -exec execstack -c {} \;
c0d315
%endif
Dominik Mierzejewski 4036f9
popd
Dominik Mierzejewski 4036f9
5b702d
1b055a
# Post install for libs. MPI packages don't need this.
3de319
%post libs -p /sbin/ldconfig
4fd2f7
3de319
%postun libs -p /sbin/ldconfig
6e06a8
6e06a8
%files
8cb218
%{_bindir}/g_*
6e06a8
e48395
%files ngmx
e48395
%{_bindir}/ngmx*
Dominik Mierzejewski c9ed7c
%{_mandir}/man1/ngmx.1*
e48395
6e06a8
%files common
Dominik Mierzejewski 4036f9
%{_docdir}/gromacs
Dominik Mierzejewski 4036f9
%exclude %{_docdir}/gromacs/completion.csh
6e06a8
%{_bindir}/GMXRC
6e06a8
%{_bindir}/GMXRC.bash
Dominik Mierzejewski c9ed7c
%{_mandir}/man1/g_*.1*
939be9
%{_mandir}/man7/gromacs.*
8b25f6
%{_datadir}/%{name}/
8b25f6
%exclude %{_datadir}/%{name}/template/
6e06a8
7fad78
%files libs
7fad78
%{_libdir}/libgmx.so.*
7fad78
%{_libdir}/libgmx_d.so.*
7fad78
%{_libdir}/libgmxana.so.*
7fad78
%{_libdir}/libgmxana_d.so.*
7fad78
%{_libdir}/libgmxpreprocess.so.*
7fad78
%{_libdir}/libgmxpreprocess_d.so.*
7fad78
%{_libdir}/libmd.so.*
7fad78
%{_libdir}/libmd_d.so.*
7fad78
6e06a8
%files devel
6e06a8
%{_includedir}/%{name}
6e06a8
%{_libdir}/libgmx.so
6e06a8
%{_libdir}/libgmx_d.so
6e06a8
%{_libdir}/libgmxana.so
6e06a8
%{_libdir}/libgmxana_d.so
939be9
%{_libdir}/libgmxpreprocess.so
939be9
%{_libdir}/libgmxpreprocess_d.so
6e06a8
%{_libdir}/libmd.so
6e06a8
%{_libdir}/libmd_d.so
939be9
%{_libdir}/pkgconfig/*.pc
8b25f6
%{_datadir}/%{name}/template/
6e06a8
dd1e26
%if %{with_openmpi}
1b055a
%files openmpi
1b055a
%{_libdir}/openmpi/bin/g_mdrun*
7fad78
7fad78
%files openmpi-libs
1b055a
%{_libdir}/openmpi/lib/lib*.so.*
6e06a8
1b055a
%files openmpi-devel
1b055a
%{_libdir}/openmpi/lib/lib*.so
dd1e26
%endif
4fd2f7
Deji Akingunola 8861b5
%files mpich
Deji Akingunola 8861b5
%{_libdir}/mpich/bin/g_mdrun*
7fad78
Deji Akingunola 8861b5
%files mpich-libs
Deji Akingunola 8861b5
%{_libdir}/mpich/lib/lib*.so.*
1b055a
Deji Akingunola 8861b5
%files mpich-devel
Deji Akingunola 8861b5
%{_libdir}/mpich/lib/lib*.so
6e06a8
6e06a8
%files zsh
6e06a8
%{_datadir}/zsh/site-functions/gromacs
6e06a8
%{_bindir}/GMXRC.zsh
6e06a8
6e06a8
%files bash
6e06a8
%config(noreplace) %{_sysconfdir}/bash_completion.d/gromacs
6e06a8
6e06a8
%files csh
Dominik Mierzejewski 4036f9
%{_docdir}/gromacs/completion.csh
6e06a8
%{_bindir}/GMXRC.csh
6e06a8
6e06a8
6e06a8
%changelog
Dominik Mierzejewski c9ed7c
* Thu Aug 06 2015 Dominik Mierzejewski <rpm@greysector.net> - 4.6.7-2
Dominik Mierzejewski c9ed7c
- fix up dependencies between subpackages
Dominik Mierzejewski c9ed7c
- move ngmx manpage to ngmx subpackage
Dominik Mierzejewski c9ed7c
Dominik Mierzejewski 4036f9
* Wed Aug 05 2015 Dominik Mierzejewski <rpm@greysector.net> - 4.6.7-1
Dominik Mierzejewski 4036f9
- update to 4.6.7
Dominik Mierzejewski 4036f9
- link against new-style atlas library (atlas 3.10.1+)
Dominik Mierzejewski 4036f9
- factorize a lot of build logic
Dominik Mierzejewski 4036f9
- drop redundant comments
Dominik Mierzejewski 4036f9
- add strict dependencies between main and -libs packages
Dominik Mierzejewski 4036f9
9606a7
* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.5-5
9606a7
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
9606a7
c0d315
* Fri Jun 13 2014 Peter Robinson <pbrobinson@fedoraproject.org> 4.6.5-4
c0d315
- Fix builds on aarch64/ppc64le
c0d315
- Modernise spec
c0d315
- Remove ancient obsoletes
c0d315
7ef873
* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.5-3
7ef873
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
7ef873
Deji Akingunola 80ae99
* Sat Feb 22 2014 Deji Akingunola <dakingun@gmail.com> - 4.6.5-2
Deji Akingunola 80ae99
- Rebuild for mpich-3.1
Deji Akingunola 80ae99
5e860d
* Tue Dec 03 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.5-1
5e860d
- Update to 4.6.5.
5e860d
1c5746
* Thu Nov 14 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.4-1
1c5746
- Update to 4.6.4.
1c5746
8baab5
* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.3-3
8baab5
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
8baab5
Deji Akingunola 8861b5
* Sat Jul 20 2013 Deji Akingunola <dakingun@gmail.com> - 4.6.3-2
Deji Akingunola 8861b5
- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0
Deji Akingunola 8861b5
af7559
* Sat Jul 06 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.3-1
af7559
- Update to 4.6.3.
af7559
0aefb5
* Tue Jun 04 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.2-1
0aefb5
- Update to 4.6.2.
0aefb5
dca273
* Wed Mar 06 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.1-1
dca273
- Update to 4.6.1.
dca273
7743c4
* Thu Feb 14 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6-2
7743c4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
7743c4
b37700
* Mon Jan 21 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6-1
b37700
- Update to stable 4.6 release.
b37700
b0ba4b
* Mon Dec 31 2012 Dan Horák <dan[at]danny.cz> - 4.6-0.2.beta3
b0ba4b
- fix build on non-x86 arches
b0ba4b
e48395
* Mon Dec 24 2012 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6-0.1.beta3
e48395
- Update to 4.6 beta 3.
e48395
45fd3f
* Fri Nov 02 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-3.1
45fd3f
- Bump due to MPICH2 update.
45fd3f
e3c9de
* Thu Jul 19 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.5.5-3
e3c9de
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
e3c9de
67267c
* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.5.5-2
67267c
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
67267c
a0c3b5
* Tue Sep 20 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-1
a0c3b5
- Update to 4.5.5.
a0c3b5
Deji Akingunola 45d8b0
* Wed Mar 30 2011 Deji Akingunola <dakingun@gmail.com> - 4.5.4-2
Deji Akingunola 45d8b0
- Rebuild for mpich2 soname bump
Deji Akingunola 45d8b0
e1479e
* Wed Mar 23 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.4-1
e1479e
- Update to 4.5.4.
e1479e
5b702d
* Sun Feb 13 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-4
5b702d
- Get rid of executable stacks.
afadb8
dd1e26
* Mon Feb 07 2011 Dan Horák <dan[at]danny.cz> - 4.5.3-3
dd1e26
- conditionalize OpenMPI support
dd1e26
- fix build on 64-bit platforms
dd1e26
9c3bc4
* Mon Dec 20 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-2
9c3bc4
- Fix rest of BZ #649338.
9c3bc4
fead7d
* Thu Nov 18 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-1
fead7d
- Update to 4.5.3.
fead7d
f35182
* Fri Nov 05 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-3
f35182
- Rebuild due to libxml2 soname bump.
f35182
b830fd
* Wed Nov 03 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-2
b830fd
- Make gromacs package obsolete older versions of gromacs package due to the
b830fd
  branching of libraries.
b830fd
3de319
* Mon Nov 01 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-1
3de319
- Update to 4.5.2.
3de319
7fad78
* Wed Oct 27 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-2
7fad78
- Patch around #644950.
7fad78
- Split libraries in own packages to avoid multilib problems.
7fad78
939be9
* Sat Oct 09 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-1
939be9
- Update to 4.5.1.
939be9
3c91c4
* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.7-1
3c91c4
- Update to 4.0.7.
3c91c4
cc7c0b
* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.6-1
cc7c0b
- Update to 4.0.6.
cc7c0b
8cb218
* Fri Dec 04 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-6
8cb218
- Fix file conflict.
8cb218
031fca
* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-5
031fca
- Put correct MPI devel package requires in place.
031fca
c315d5
* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-4
c315d5
- Fix obsoletes.
c315d5
1b055a
* Mon Nov 30 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-3
1b055a
- Combine libs with binaries and drop debug packages to avoid explosion of
1b055a
  number of packages.
e3131b
- Adopt use of MPI guidelines.
1b055a
0b7b88
* Fri Jul 24 2009 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0.5-2
0b7b88
- Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild
0b7b88
4fd2f7
* Fri May 22 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.5-1
4fd2f7
- Update to 4.0.5.
4fd2f7
- Change spec %%defines to %%globals.
4fd2f7
- Add debug subpackages to make debugging of GROMACS possible.
35dce5
ed60a6
* Tue Feb 17 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.4-1
ed60a6
- Update to 4.0.4.
ed60a6
0ff216
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-4
0ff216
- Retry fixing gmxdemo.
0ff216
2d0f49
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-3
2d0f49
- Fixed gmxdemo.
2d0f49
26363c
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-2
26363c
- Fix EPEL 4 build.
26363c
7b3f14
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-1
7b3f14
- Update to 4.0.3.
7b3f14
ad6f15
* Wed Jan 14 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-7
ad6f15
- Update manual to latest version.
ad6f15
- Removed Requires: blas and lapack.
ad6f15
ad6f15
* Mon Nov 10 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-6
bb4bd8
- Update to 4.0.2.
bb4bd8
ad6f15
* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-5
3f6f44
- Add Requires: blas too.
3f6f44
ad6f15
* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-4
a90b74
- Update to 4.0.1.
a90b74
- Add Requires: lapack and openmpi to prevent yum from pulling atlas and lam
a90b74
instead.
a90b74
ad6f15
* Wed Oct 15 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-3
6e06a8
- Rename also man pages.
6e06a8
ad6f15
* Mon Oct 13 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-2
6e06a8
- Added noreplace to bash completion file.
6e06a8
- Changed double precision mpi binary suffix to _mpi_d.
6e06a8
ad6f15
* Sun Oct 12 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-1
6e06a8
- Update to Gromacs 4.0.
6e06a8
- Remove module system and patch file names to begin with g_.
6e06a8
ad6f15
* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.15.rc3
6e06a8
- Changed location of binaries.
6e06a8
- Removed conflict of module file, as the program is binary compatible with older versions.
6e06a8
ad6f15
* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.14.rc3
6e06a8
- The gromacs module is loaded automatically and it conflicts with gromacs3.
6e06a8
ad6f15
* Tue Oct 07 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.13.rc3
6e06a8
- Renamed module files from %%{name}-%%{version} to %%{name}.
6e06a8
ad6f15
* Mon Oct 06 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.12.rc3
6e06a8
- Fix BR to get GROMACS to build in mock for epel-4.
6e06a8
ad6f15
* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.11.rc3
6e06a8
- Fix to get GROMACS to build in mock for epel-5.
6e06a8
ad6f15
* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.10.rc3
6e06a8
- Implement module system & remove binary renaming.
6e06a8
- No need for autoreconf anymore.
6e06a8
- Update to rc3.
6e06a8
ad6f15
* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.9.rc2
6e06a8
- Fall back to autoreconf due to binary renaming.
6e06a8
ad6f15
* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.8.rc2
6e06a8
- Modified install commands to preserve timestamps.
6e06a8
ad6f15
* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.7.rc2
6e06a8
- Even more review fixes.
6e06a8
- Binaries renamed:
6e06a8
	highway	->	g_highway
6e06a8
	luck	->	g_luck
6e06a8
	sigeps	->	g_sigeps
6e06a8
	wheel	->	g_wheel
6e06a8
ad6f15
* Thu Oct 02 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.6.rc2
6e06a8
- Final review fixes.
6e06a8
ad6f15
* Wed Oct 01 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.5.rc2
6e06a8
- Strip down requires by branching tutor to its own package.
6e06a8
ad6f15
* Tue Sep 30 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.4.rc2
6e06a8
- Extensive package review fixes.
6e06a8
- Unclear licenses on some files, filed upstream bug 217.
6e06a8
  http://bugzilla.gromacs.org/show_bug.cgi?id=217
6e06a8
ad6f15
* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.3.rc2
6e06a8
- Move .so files to -devel package.
6e06a8
- Remove .la files.
6e06a8
ad6f15
* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.2.rc2
6e06a8
- Implement out-of-tree-builds.
6e06a8
- Add --noexecstack to CFLAGS.
6e06a8
- Remove execstack procedure and prelink from buildreqs.
6e06a8
- Filed upstream bug 215 to add .note.GNU-stack .
6e06a8
- Fix incorrect file permission on src/tools/gmx_xpm2ps.c .
6e06a8
ad6f15
* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.1.rc2
6e06a8
- Alphabetized buildrequires.
6e06a8
- Changed gromacs-share to gromacs-common.
6e06a8
ad6f15
* Fri Sep 26 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.0.rc2
6e06a8
- Initial build.