0eb6b4
Name:		gromacs
b44a32
Version:	4.5.7
4cda85
Release:	1%{?dist}
802732
Summary:	Fast, Free and Flexible Molecular Dynamics
0eb6b4
Group:		Applications/Engineering
0eb6b4
License:	GPLv2+
0eb6b4
URL:		http://www.gromacs.org
802732
BuildRoot:	%{_tmppath}/%{name}-%{version}-%{release}-root-%(%{__id_u} -n)
0eb6b4
Source0:	ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{version}.tar.gz
c548e5
# File gotten from 
b44a32
# http://www.gromacs.org/@api/deki/files/190/=manual-4.5.6.pdf
b44a32
Source1:        manual-4.5.6.pdf
c548e5
c548e5
Source2:        gromacs-template-makefile-single
0eb6b4
Source3:	gromacs-template-makefile-double
0eb6b4
Source4:	gromacs-template-makefile-mpi-single
0eb6b4
Source5:	gromacs-template-makefile-mpi-double
0eb6b4
Source6:	gromacs-README.fedora
0eb6b4
0eb6b4
# Add shebangs to scripts
0eb6b4
Patch0:		gromacs-GMXRC.patch
053015
# Patch gmxdemo for new filenames
053015
Patch1:		gromacs-gmxdemo.patch
0eb6b4
298cae
BuildRequires:	cmake
0eb6b4
BuildRequires:	fftw-devel
0eb6b4
BuildRequires:	gsl-devel
0eb6b4
BuildRequires:	libxml2-devel
c548e5
# For execstack
c548e5
BuildRequires:	prelink
0eb6b4
0eb6b4
%if 0%{?rhel} == 4
298cae
BuildRequires:  blas
298cae
BuildRequires:  lapack
298cae
BuildRequires:  xorg-x11-devel
0eb6b4
%else
298cae
BuildRequires:	atlas-devel
0eb6b4
BuildRequires:	libX11-devel
0eb6b4
%endif
0eb6b4
298cae
Requires:	gromacs-common = %{version}-%{release}
298cae
Obsoletes:	gromacs-libs < %{version}-%{release}
298cae
# No more debug version of packages
298cae
Obsoletes:	gromacs-debug < %{version}-%{release}
0eb6b4
0eb6b4
%description
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
0eb6b4
This package provides single and double precision binaries.
0eb6b4
The documentation is in the package gromacs-common.
0eb6b4
298cae
mdrun has been compiled with thread parallellization, so it runs in parallel
298cae
on shared memory systems. If you want to run on a cluster, you probably want
298cae
to install one of the MPI parallellized packages.
802732
802732
N.B. All binaries have names starting with g_, for example mdrun has been
802732
renamed to g_mdrun.
802732
0eb6b4
0eb6b4
%package common
0eb6b4
Summary:	GROMACS shared data and documentation
0eb6b4
Group:		Applications/Engineering
0eb6b4
0eb6b4
%description common
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
802732
This package includes architecture independent data and documentation.
0eb6b4
0eb6b4
0eb6b4
%package devel
0eb6b4
Summary:	GROMACS header files and development libraries
0eb6b4
Group:		Applications/Engineering
298cae
Requires:	gromacs = %{version}-%{release}
0eb6b4
0eb6b4
%description devel
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
802732
802732
This package contains header files and development libraries for the GROMACS
802732
molecular dynamics software. You need it if you want to write your own analysis
802732
programs.
802732
802732
298cae
%package openmpi
298cae
Summary:	GROMACS Open MPI binaries and libraries
802732
Group:		Applications/Engineering
298cae
Obsoletes:	gromacs-mpi < %{version}-%{release}
298cae
Obsoletes:	gromacs-mpi-libs < %{version}-%{release}
802732
Requires:	gromacs-common = %{version}-%{release}
298cae
BuildRequires:	mpiwrappers-openmpi-devel
298cae
Requires:	mpiwrappers-openmpi
802732
298cae
%description openmpi
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
802732
298cae
mdrun has been compiled with thread parallellization (for running on
298cae
a single node) and with Open MPI (for running on multiple nodes).
298cae
This package single and double precision binaries and libraries.
0eb6b4
0eb6b4
298cae
%package openmpi-devel
298cae
Summary:	GROMACS Open MPI development libraries
0eb6b4
Group:		Applications/Engineering
298cae
Obsoletes:	gromacs-mpi-devel < %{version}-%{release}
802732
Requires:	gromacs-devel = %{version}-%{release}
298cae
Requires:	gromacs-openmpi = %{version}-%{release}
298cae
Requires:	mpiwrappers-openmpi-devel
802732
802732
298cae
%description openmpi-devel
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
298cae
This package contains development libraries for GROMACS Open MPI.
298cae
You may need it if you want to write your own analysis programs.
0eb6b4
0eb6b4
0eb6b4
%package bash
0eb6b4
Summary:	GROMACS bash completion
0eb6b4
Group:		Applications/Engineering
0eb6b4
Requires:	bash-completion
298cae
0eb6b4
0eb6b4
%description bash
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
802732
This package provides bash completion for GROMACS.
0eb6b4
0eb6b4
0eb6b4
%package zsh
0eb6b4
Summary:	GROMACS zsh support
0eb6b4
Group:		Applications/Engineering
0eb6b4
Requires:	zsh
298cae
0eb6b4
0eb6b4
%description zsh
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
802732
This package provides scripts needed to run GROMACS with zsh and zsh
802732
completion.
0eb6b4
0eb6b4
0eb6b4
%package csh
0eb6b4
Summary:	GROMACS csh support
0eb6b4
Group:		Applications/Engineering
0eb6b4
Requires:	csh
298cae
0eb6b4
0eb6b4
%description csh
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
802732
This package provides scripts needed to run GROMACS with csh and a completion
802732
script.
0eb6b4
0eb6b4
%package tutor
0eb6b4
Summary:	GROMACS tutorial files
0eb6b4
Group:		Applications/Engineering
0eb6b4
Requires:	gromacs-common = %{version}-%{release}
0eb6b4
0eb6b4
%description tutor
802732
GROMACS is a versatile and extremely well optimized package to perform
802732
molecular dynamics computer simulations and subsequent trajectory analysis.
802732
It is developed for biomolecules like proteins, but the extremely high
802732
performance means it is used also in several other field like polymer chemistry
802732
and solid state physics.
0eb6b4
0eb6b4
This package provides tutorials for the use of GROMACS.
0eb6b4
0eb6b4
%prep
298cae
%setup -q 
802732
%patch0 -p1 -b .gmxrc
802732
%patch1 -p1 -b .gmxdemo
0eb6b4
0eb6b4
0eb6b4
%build
0eb6b4
# Assembly kernels haven't got .note.GNU-stack sections
0eb6b4
# because of incompatibilies with Microsoft Assembler.
0eb6b4
# Add noexecstack to compiler flags
0eb6b4
d1ce84
export CFLAGS="%optflags -Wa,--noexecstack -fPIC"
298cae
export LIBS="-L%{_libdir}/atlas -lblas -llapack"
0eb6b4
802732
# Default options, used for all compilations
298cae
export DEFOPTS="-D BUILD_SHARED_LIBS=ON -DCMAKE_SKIP_RPATH:BOOL=ON -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON"
298cae
# If you want to build a debug version, add -D GMX_ACCELERATION=OFF to the flags above
298cae
298cae
export SINGLE="-D GMX_DOUBLE=OFF" # Single precision
298cae
export DOUBLE="-D GMX_DOUBLE=ON" # Double precision
298cae
export MPI="-D GMX_MPI=ON"
802732
802732
0eb6b4
# Single precision
0eb6b4
mkdir single
0eb6b4
cd single
298cae
%cmake $DEFOPTS $SINGLE ..
298cae
make VERBOSE=1 %{?_smp_mflags}
0eb6b4
cd ..
0eb6b4
0eb6b4
# Double precision
0eb6b4
mkdir double
0eb6b4
cd double
298cae
%cmake $DEFOPTS $DOUBLE ..
298cae
make VERBOSE=1 %{?_smp_mflags}
0eb6b4
cd ..
0eb6b4
802732
298cae
### MPI versions
298cae
export CC=mpicc
298cae
export CXX=mpicxx
298cae
export F77=mpif77
298cae
export F90=mpif90
298cae
export FC=mpif90
298cae
298cae
## Open MPI
298cae
%{_openmpi_load}
298cae
# Suffix to be used for single precision is
298cae
SUFFIXCONF="-D GMX_DEFAULT_SUFFIX=OFF -D GMX_BINARY_SUFFIX=$SUFFIX -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}"
298cae
# single precision
298cae
mkdir openmpi-single
298cae
cd openmpi-single
298cae
%cmake $DEFOPTS $SINGLE $MPI $SUFFIXCONF ..
298cae
make VERBOSE=1 %{?_smp_mflags} mdrun
802732
cd ..
802732
298cae
# double precision
298cae
# Suffix to be used for double precision is
298cae
SUFFIXCONF="-D GMX_DEFAULT_SUFFIX=OFF -D GMX_BINARY_SUFFIX=$SUFFIX -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}_d"
298cae
mkdir openmpi-double
298cae
cd openmpi-double
298cae
%cmake $DEFOPTS $DOUBLE $MPI $SUFFIXCONF ..
298cae
make VERBOSE=1 %{?_smp_mflags} mdrun
0eb6b4
cd ..
298cae
# unload
298cae
%{_openmpi_unload}
0eb6b4
802732
298cae
%install
298cae
rm -rf %{buildroot}
802732
802732
298cae
## Open MPI
298cae
%{_openmpi_load}
298cae
# Make install-mdrun target is broken, do install manually
298cae
mkdir -p %{buildroot}%{_libdir}/openmpi/{bin,lib}
298cae
# single precision
298cae
cd openmpi-single
298cae
install -p -m 755 src/kernel/mdrun %{buildroot}%{_libdir}/openmpi/bin/g_mdrun_openmpi
298cae
cp -a src/*/*.so* %{buildroot}%{_libdir}/openmpi/lib/
802732
cd ..
298cae
# double precision
298cae
cd openmpi-double
298cae
install -p -m 755 src/kernel/mdrun %{buildroot}%{_libdir}/openmpi/bin/g_mdrun_openmpi_d
298cae
cp -a src/*/*.so* %{buildroot}%{_libdir}/openmpi/lib/
0eb6b4
cd ..
298cae
%{_openmpi_unload}
0eb6b4
0eb6b4
298cae
## Serial versions
7f8712
0eb6b4
# Single precision
0eb6b4
cd single
0eb6b4
make DESTDIR=%{buildroot} INSTALL="install -p" install
0eb6b4
cd ..
0eb6b4
# Double precision
0eb6b4
cd double
0eb6b4
make DESTDIR=%{buildroot} INSTALL="install -p" install
0eb6b4
cd ..
0eb6b4
298cae
## Now, the rest of the necessary stuff
802732
298cae
# Fix location of libraries
298cae
%ifarch x86_64 sparc64
298cae
mv %{buildroot}/usr/lib/*.so* %{buildroot}%{_libdir}/
298cae
# and pkgconfig files
298cae
mkdir -p %{buildroot}%{_libdir}/pkgconfig/
298cae
mv %{buildroot}/usr/lib/pkgconfig/* %{buildroot}%{_libdir}/pkgconfig/
298cae
%endif
802732
0eb6b4
# Install manual & packager's note
0eb6b4
install -cpm 644 %{SOURCE1} .
0eb6b4
install -cpm 644 %{SOURCE6} README.fedora
0eb6b4
0eb6b4
# Remove broken makefiles generated by build process
0eb6b4
rm -rf %{buildroot}%{_datadir}/%{name}/template/Makefil*
0eb6b4
# Install template makefiles
0eb6b4
install -cpm 644 %{SOURCE2} %{buildroot}%{_datadir}/%{name}/template/Makefile.single
0eb6b4
install -cpm 644 %{SOURCE3} %{buildroot}%{_datadir}/%{name}/template/Makefile.double
0eb6b4
install -cpm 644 %{SOURCE4} %{buildroot}%{_datadir}/%{name}/template/Makefile.mpi.single
0eb6b4
install -cpm 644 %{SOURCE5} %{buildroot}%{_datadir}/%{name}/template/Makefile.mpi.double
0eb6b4
0eb6b4
# Fix GMXRC file permissions
0eb6b4
chmod a+x %{buildroot}%{_bindir}/GMXRC %{buildroot}%{_bindir}/GMXRC.*
0eb6b4
0eb6b4
# Rename binaries and man pages to prevent clashes
0eb6b4
# (This is done here so that we don't need to mess with machine generated makefiles.
298cae
#for bin in anadock do_dssp editconf eneconv genbox genconf genion genrestr gmxcheck gmxdump grompp highway luck make_edi make_ndx mdrun mk_angndx ngmx pdb2gmx protonate sigeps tpbconv trjcat trjconv trjorder wheel x2top xpm2ps xrama ; do 
298cae
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
0eb6b4
mv %{buildroot}%{_bindir}/${bin} %{buildroot}%{_bindir}/g_${bin}
0eb6b4
mv %{buildroot}%{_bindir}/${bin}_d %{buildroot}%{_bindir}/g_${bin}_d
0eb6b4
done
0eb6b4
0eb6b4
for bin in demux.pl xplor2gmx.pl; do
0eb6b4
mv %{buildroot}%{_bindir}/$bin %{buildroot}%{_bindir}/g_${bin}
0eb6b4
done
0eb6b4
0eb6b4
# Man pages
298cae
#for bin in anadock do_dssp editconf eneconv genbox genconf genion genrestr gmxcheck gmxdump grompp highway make_edi make_ndx mdrun mk_angndx ngmx pdb2gmx protonate sigeps tpbconv trjcat trjconv trjorder wheel x2top xpm2ps xrama ; do 
298cae
for bin in do_dssp editconf eneconv genbox genconf genion genrestr gmxcheck gmxdump grompp make_edi make_ndx mdrun mk_angndx pdb2gmx tpbconv trjcat trjconv trjorder xpm2ps; do
0eb6b4
mv %{buildroot}%{_mandir}/man1/${bin}.1 %{buildroot}%{_mandir}/man1/g_${bin}.1
298cae
#mv %{buildroot}%{_mandir}/man1/${bin}_d.1 %{buildroot}%{_mandir}/man1/g_${bin}_d.1
0eb6b4
done
0eb6b4
0eb6b4
# Move completion files around
0eb6b4
chmod a-x %{buildroot}%{_bindir}/completion.*
0eb6b4
# Zsh
0eb6b4
mkdir -p %{buildroot}%{_datadir}/zsh/site-functions
0eb6b4
mv %{buildroot}%{_bindir}/completion.zsh %{buildroot}%{_datadir}/zsh/site-functions/gromacs
0eb6b4
# Bash
0eb6b4
mkdir -p %{buildroot}%{_sysconfdir}/bash_completion.d
0eb6b4
mv %{buildroot}%{_bindir}/completion.bash %{buildroot}/etc/bash_completion.d/gromacs
0eb6b4
# Tcsh
0eb6b4
mv %{buildroot}%{_bindir}/completion.csh . 
0eb6b4
0eb6b4
# Remove .la files
298cae
find %{buildroot} -name *.la -exec rm -rf {} \;
802732
c548e5
# Get rid of executable stacks
c548e5
find %{buildroot} -name *.so.* -exec execstack -c {} \;
c548e5
1bbc8c
# Remove spurious files
1bbc8c
find %{buildroot} -name .cvsignore* -exec rm -rf {} \;
1bbc8c
c548e5
298cae
# Post install for libs. MPI packages don't need this.
298cae
%post -p /sbin/ldconfig
802732
298cae
%postun -p /sbin/ldconfig
0eb6b4
0eb6b4
%clean
0eb6b4
rm -rf %{buildroot}
0eb6b4
0eb6b4
0eb6b4
# Files section
0eb6b4
0eb6b4
%files
0eb6b4
%defattr(-,root,root,-)
298cae
%{_bindir}/g_*
0eb6b4
%{_libdir}/libgmx.so.*
0eb6b4
%{_libdir}/libgmx_d.so.*
0eb6b4
%{_libdir}/libgmxana.so.*
0eb6b4
%{_libdir}/libgmxana_d.so.*
298cae
%{_libdir}/libgmxpreprocess.so.*
298cae
%{_libdir}/libgmxpreprocess_d.so.*
0eb6b4
%{_libdir}/libmd.so.*
0eb6b4
%{_libdir}/libmd_d.so.*
0eb6b4
0eb6b4
%files common
0eb6b4
%defattr(-,root,root,-)
b44a32
%doc AUTHORS COPYING README manual-4.5.6.pdf README.fedora
0eb6b4
%{_bindir}/GMXRC
0eb6b4
%{_bindir}/GMXRC.bash
0eb6b4
%{_mandir}/man1/*
298cae
%{_mandir}/man7/gromacs.*
298cae
%{_datadir}/%{name}/
298cae
%exclude %{_datadir}/%{name}/template/
298cae
%exclude %{_datadir}/%{name}/tutor/
0eb6b4
0eb6b4
%files devel
0eb6b4
%defattr(-,root,root,-)
0eb6b4
%{_includedir}/%{name}
0eb6b4
%{_libdir}/libgmx.so
0eb6b4
%{_libdir}/libgmx_d.so
0eb6b4
%{_libdir}/libgmxana.so
0eb6b4
%{_libdir}/libgmxana_d.so
298cae
%{_libdir}/libgmxpreprocess.so
298cae
%{_libdir}/libgmxpreprocess_d.so
0eb6b4
%{_libdir}/libmd.so
0eb6b4
%{_libdir}/libmd_d.so
298cae
%{_libdir}/pkgconfig/*.pc
298cae
%{_datadir}/%{name}/template/
0eb6b4
%exclude %{_datadir}/%{name}/template/Makefile.mpi.*
0eb6b4
298cae
%files openmpi
0eb6b4
%defattr(-,root,root,-)
298cae
%{_libdir}/openmpi/bin/g_mdrun*
298cae
%{_libdir}/openmpi/lib/lib*.so.*
0eb6b4
298cae
%files openmpi-devel
802732
%defattr(-,root,root,-)
298cae
%{_libdir}/openmpi/lib/lib*.so
0eb6b4
0eb6b4
%files zsh
0eb6b4
%defattr(-,root,root,-)
0eb6b4
%{_datadir}/zsh/site-functions/gromacs
0eb6b4
%{_bindir}/GMXRC.zsh
0eb6b4
0eb6b4
%files bash
0eb6b4
%defattr(-,root,root,-)
0eb6b4
%config(noreplace) %{_sysconfdir}/bash_completion.d/gromacs
0eb6b4
0eb6b4
%files csh
0eb6b4
%defattr(-,root,root,-)
0eb6b4
%doc completion.csh
0eb6b4
%{_bindir}/GMXRC.csh
0eb6b4
0eb6b4
%files tutor
0eb6b4
%defattr(-,root,root,-)
298cae
%{_datadir}/%{name}/tutor/
0eb6b4
0eb6b4
0eb6b4
%changelog
b44a32
* Fri Apr 19 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.5.7-1
b44a32
- Update to 4.5.7.
b44a32
38daf6
* Fri Sep 30 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-1
38daf6
- Update to 4.5.5.
38daf6
c548e5
* Wed Jun 08 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.4-1
c548e5
- Update to 4.5.4.
c548e5
3ae174
* Thu Nov 18 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-1
3ae174
- Update to 4.5.3.
3ae174
32fb4a
* Mon Nov 01 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-1
32fb4a
- Update to 4.5.2.
32fb4a
298cae
* Sat Oct 09 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-1
298cae
- Update to 4.5.1.
298cae
298cae
* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.7-1
7b3356
- Update to 4.0.7.
7b3356
298cae
* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.6-1
298cae
- Update to 4.0.6.
298cae
298cae
* Fri Dec 04 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-6
298cae
- Fix file conflict.
298cae
298cae
* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-5
298cae
- Put correct MPI devel package requires in place.
298cae
298cae
* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-4
298cae
- Fix obsoletes.
298cae
298cae
* Mon Nov 30 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-3
298cae
- Combine libs with binaries and drop debug packages to avoid explosion of
298cae
  number of packages.
298cae
- Adopt use of MPI guidelines.
298cae
298cae
* Fri Jul 24 2009 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0.5-2
298cae
- Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild
298cae
298cae
* Fri May 22 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.5-1
802732
- Update to 4.0.5.
802732
- Change spec %%defines to %%globals.
802732
- Add debug subpackages to make debugging of GROMACS possible.
802732
298cae
* Tue Feb 17 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.4-1
4cda85
- Update to 4.0.4.
4cda85
298cae
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-4
db8140
- Retry fixing gmxdemo.
db8140
298cae
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-3
053015
- Fixed gmxdemo.
053015
298cae
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-2
7f8712
- Fix EPEL 4 build.
7f8712
298cae
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-1
02e508
- Update to 4.0.3.
02e508
298cae
* Wed Jan 14 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-7
1e82d7
- Update manual to latest version.
1e82d7
- Removed Requires: blas and lapack.
1e82d7
298cae
* Mon Nov 10 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-6
83373b
- Update to 4.0.2.
83373b
298cae
* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-5
a04767
- Add Requires: blas too.
a04767
298cae
* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-4
d1ce84
- Update to 4.0.1.
d1ce84
- Add Requires: lapack and openmpi to prevent yum from pulling atlas and lam
d1ce84
instead.
d1ce84
298cae
* Wed Oct 15 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-3
0eb6b4
- Rename also man pages.
0eb6b4
298cae
* Mon Oct 13 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-2
0eb6b4
- Added noreplace to bash completion file.
0eb6b4
- Changed double precision mpi binary suffix to _mpi_d.
0eb6b4
298cae
* Sun Oct 12 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-1
0eb6b4
- Update to Gromacs 4.0.
0eb6b4
- Remove module system and patch file names to begin with g_.
0eb6b4
298cae
* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.15.rc3
0eb6b4
- Changed location of binaries.
0eb6b4
- Removed conflict of module file, as the program is binary compatible with older versions.
0eb6b4
298cae
* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.14.rc3
0eb6b4
- The gromacs module is loaded automatically and it conflicts with gromacs3.
0eb6b4
298cae
* Tue Oct 07 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.13.rc3
0eb6b4
- Renamed module files from %%{name}-%%{version} to %%{name}.
0eb6b4
298cae
* Mon Oct 06 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.12.rc3
0eb6b4
- Fix BR to get GROMACS to build in mock for epel-4.
0eb6b4
298cae
* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.11.rc3
0eb6b4
- Fix to get GROMACS to build in mock for epel-5.
0eb6b4
298cae
* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.10.rc3
0eb6b4
- Implement module system & remove binary renaming.
0eb6b4
- No need for autoreconf anymore.
0eb6b4
- Update to rc3.
0eb6b4
298cae
* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.9.rc2
0eb6b4
- Fall back to autoreconf due to binary renaming.
0eb6b4
298cae
* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.8.rc2
0eb6b4
- Modified install commands to preserve timestamps.
0eb6b4
298cae
* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.7.rc2
0eb6b4
- Even more review fixes.
0eb6b4
- Binaries renamed:
0eb6b4
	highway	->	g_highway
0eb6b4
	luck	->	g_luck
0eb6b4
	sigeps	->	g_sigeps
0eb6b4
	wheel	->	g_wheel
0eb6b4
298cae
* Thu Oct 02 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.6.rc2
0eb6b4
- Final review fixes.
0eb6b4
298cae
* Wed Oct 01 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.5.rc2
0eb6b4
- Strip down requires by branching tutor to its own package.
0eb6b4
298cae
* Tue Sep 30 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.4.rc2
0eb6b4
- Extensive package review fixes.
0eb6b4
- Unclear licenses on some files, filed upstream bug 217.
0eb6b4
  http://bugzilla.gromacs.org/show_bug.cgi?id=217
0eb6b4
298cae
* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.3.rc2
0eb6b4
- Move .so files to -devel package.
0eb6b4
- Remove .la files.
0eb6b4
298cae
* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.2.rc2
0eb6b4
- Implement out-of-tree-builds.
0eb6b4
- Add --noexecstack to CFLAGS.
0eb6b4
- Remove execstack procedure and prelink from buildreqs.
0eb6b4
- Filed upstream bug 215 to add .note.GNU-stack .
0eb6b4
- Fix incorrect file permission on src/tools/gmx_xpm2ps.c .
0eb6b4
298cae
* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.1.rc2
0eb6b4
- Alphabetized buildrequires.
0eb6b4
- Changed gromacs-share to gromacs-common.
0eb6b4
298cae
* Fri Sep 26 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.0.rc2
0eb6b4
- Initial build.