%ifnarch s390 s390x

%global with_openmpi 1

%else

%global with_openmpi 0

%endif

Name:		gromacs

Version:	4.5.5

Release:	1%{?dist}

Summary:	Fast, Free and Flexible Molecular Dynamics

Group:		Applications/Engineering

License:	GPLv2+

URL:		http://www.gromacs.org

BuildRoot:	%{_tmppath}/%{name}-%{version}-%{release}-root-%(%{__id_u} -n)

Source0:	ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{version}.tar.gz

# File gotten from 

# http://www.gromacs.org/@api/deki/files/152/=manual-4.5.4.pdf

Source1:	manual-4.5.4.pdf

Source2:	gromacs-template-makefile-single

Source3:	gromacs-template-makefile-double

Source4:	gromacs-template-makefile-mpi-single

Source5:	gromacs-template-makefile-mpi-double

Source6:	gromacs-README.fedora

# Add shebangs to scripts

Patch0:		gromacs-GMXRC.patch

# Patch gmxdemo for new filenames

Patch1:		gromacs-gmxdemo.patch

BuildRequires:	cmake

BuildRequires:	atlas-devel

BuildRequires:	fftw-devel

BuildRequires:	gsl-devel

BuildRequires:	libxml2-devel

BuildRequires:	libX11-devel

# To get rid of executable stacks

BuildRequires:	prelink

Requires:	gromacs-common = %{version}-%{release}

# Libs were branched from gromacs, so there are 64-bit installs that have 32-bit packages installed

Obsoletes:	gromacs < 4.5.2-1 

%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.

This package provides single and double precision binaries.

The documentation is in the package gromacs-common.

mdrun has been compiled with thread parallellization, so it runs in parallel

on shared memory systems. If you want to run on a cluster, you probably want

to install one of the MPI parallellized packages.

N.B. All binaries have names starting with g_, for example mdrun has been

renamed to g_mdrun.

%package common

Summary:	GROMACS shared data and documentation

Group:		Applications/Engineering

BuildArch:	noarch

# Due to switch to noarch package

Obsoletes:	gromacs-common < 4.0.7-1

%description common

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 includes architecture independent data and documentation.

%package devel

Summary:	GROMACS header files and development libraries

Group:		Applications/Engineering

Requires:	gromacs = %{version}-%{release}

%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 header files and development libraries for the GROMACS

molecular dynamics software. You need it if you want to write your own analysis

programs.

%package libs

Summary:	GROMACS shared libraries

Group:		System Environment/Libraries

%description libs

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 needed for operation of GROMACS.

%if %{with_openmpi}

%package openmpi

Summary:	GROMACS Open MPI binaries and libraries

Group:		Applications/Engineering

Obsoletes:	gromacs-mpi < %{version}-%{release}

Requires:	gromacs-common = %{version}-%{release}

BuildRequires:	openmpi-devel

Requires:	openmpi

# Libs were branched from gromacs, so there are 64-bit installs that have 32-bit packages installed

Obsoletes:	gromacs-openmpi < 4.5.3-2

%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.

mdrun has been compiled with thread parallellization (for running on

a single node) and with Open MPI (for running on multiple nodes).

This package single and double precision binaries and libraries.

%package openmpi-libs

Summary:	GROMACS Open MPI shared libraries

Group:		System Environment/Libraries

Obsoletes:	gromacs-mpi-libs < %{version}-%{release}

Requires:	openmpi

%description openmpi-libs

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 needed for operation of GROMACS Open MPI.

%package openmpi-devel

Summary:	GROMACS Open MPI development libraries

Group:		Applications/Engineering

Obsoletes:	gromacs-mpi-devel < %{version}-%{release}

Requires:	gromacs-devel = %{version}-%{release}

Requires:	gromacs-openmpi = %{version}-%{release}

Requires:	openmpi-devel

%description openmpi-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 for GROMACS Open MPI.

You may need it if you want to write your own analysis programs.

%endif

%package mpich2

Summary:	GROMACS MPICH2 binaries and libraries

Group:		Applications/Engineering

Requires:	gromacs-common = %{version}-%{release}

Requires:	mpich2

# Libs were branched from gromacs, so there are 64-bit installs that have 32-bit packages installed

Obsoletes:	gromacs-mpich2 < 4.5.3-2

%description mpich2

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.

mdrun has been compiled with thread parallellization (for running on

a single node) and with MPICH2 (for running on multiple nodes).

This package single and double precision binaries and libraries.

%package mpich2-libs

Summary:	GROMACS MPICH2 shared libraries

Group:		System Environment/Libraries

Requires:	mpich2

%description mpich2-libs

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 needed for operation of GROMACS MPICH2.

%package mpich2-devel

Summary:	GROMACS MPICH2 development libraries

Group:		Applications/Engineering

Requires:	gromacs-devel = %{version}-%{release}

Requires:	gromacs-mpich2 = %{version}-%{release}

BuildRequires:	mpich2-devel

Requires:	mpich2-devel

%description mpich2-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 for GROMACS MPICH2.

You may need it if you want to write your own analysis programs.

%package bash

Summary:	GROMACS bash completion

Group:		Applications/Engineering

Requires:	bash-completion

BuildArch:	noarch

# Due to switch to noarch package

Obsoletes:	gromacs-bash < 4.0.7-1 

%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 provides bash completion for GROMACS.

%package zsh

Summary:	GROMACS zsh support

Group:		Applications/Engineering

Requires:	zsh

BuildArch:	noarch

# Due to switch to noarch package

Obsoletes:	gromacs-zsh < 4.0.7-1

%description zsh

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 provides scripts needed to run GROMACS with zsh and zsh

completion.

%package csh

Summary:	GROMACS csh support

Group:		Applications/Engineering

Requires:	csh

BuildArch:	noarch

# Due to switch to noarch package

Obsoletes:	gromacs-csh < 4.0.7-1 

%description csh

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 provides scripts needed to run GROMACS with csh and a completion

script.

%package tutor

Summary:	GROMACS tutorial files

Group:		Applications/Engineering

Requires:	gromacs-common = %{version}-%{release}

BuildArch:	noarch

# Due to switch to noarch package

Obsoletes:	gromacs-tutor < 4.0.7-1 

%description tutor

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 provides tutorials for the use of GROMACS.

%prep

%setup -q 

%patch0 -p1 -b .gmxrc

%patch1 -p1 -b .gmxdemo

# Fix incorrect permission

#chmod a-x src/tools/gmx_xpm2ps.c

%build

# First, override bug in MPICH2 packaging.

%{_mpich2_unload}

# Assembly kernels haven't got .note.GNU-stack sections

# because of incompatibilies with Microsoft Assembler.

# Add noexecstack to compiler flags

export CFLAGS="%optflags -Wa,--noexecstack -fPIC"

export LIBS="-L%{_libdir}/atlas -lblas -llapack"

# Default options, used for all compilations

export DEFOPTS="-D BUILD_SHARED_LIBS=ON -DCMAKE_SKIP_RPATH:BOOL=ON -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON -DGMXLIB=%{_lib}"

export SINGLE="-D GMX_DOUBLE=OFF" # Single precision

export DOUBLE="-D GMX_DOUBLE=ON" # Double precision

export MPI="-D GMX_MPI=ON"

# Add this to the configure options if you want to build a debug version

export NOASM="-D GMX_ACCELERATION=OFF"

# Single precision

mkdir single

cd single

%cmake $DEFOPTS $SINGLE ..

make VERBOSE=1 %{?_smp_mflags}

cd ..

# Double precision

mkdir double

cd double

%cmake $DEFOPTS $DOUBLE ..

make VERBOSE=1 %{?_smp_mflags}

cd ..

### MPI versions

export CC=mpicc

export CXX=mpicxx

export F77=mpif77

export F90=mpif90

export FC=mpif90

## Open MPI

%if %{with_openmpi}

%{_openmpi_load}

# Suffix to be used for single precision is

SUFFIXCONF="-D GMX_DEFAULT_SUFFIX=OFF -D GMX_BINARY_SUFFIX=$SUFFIX -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}"

# single precision

mkdir openmpi-single

cd openmpi-single

%cmake $DEFOPTS $SINGLE $MPI $SUFFIXCONF ..

make VERBOSE=1 %{?_smp_mflags} mdrun

cd ..

# double precision

# Suffix to be used for double precision is

SUFFIXCONF="-D GMX_DEFAULT_SUFFIX=OFF -D GMX_BINARY_SUFFIX=$SUFFIX -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}_d"

mkdir openmpi-double

cd openmpi-double

%cmake $DEFOPTS $DOUBLE $MPI $SUFFIXCONF ..

make VERBOSE=1 %{?_smp_mflags} mdrun

cd ..

# unload

%{_openmpi_unload}

%endif

## MPICH2

%{_mpich2_load}

# Suffix to be used for single precision is

SUFFIXCONF="-D GMX_DEFAULT_SUFFIX=OFF -D GMX_BINARY_SUFFIX=$SUFFIX -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}"

# MPICH 2 is broken, so need to modify linker command

export CC="mpicc -lstdc++"

# single precision

mkdir mpich2-single

cd mpich2-single

%cmake $DEFOPTS $SINGLE $MPI $SUFFIXCONF ..

make VERBOSE=1 %{?_smp_mflags} mdrun

cd ..

# double precision

# Suffix to be used for double precision is

SUFFIXCONF="-D GMX_DEFAULT_SUFFIX=OFF -D GMX_BINARY_SUFFIX=$SUFFIX -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}_d"

mkdir mpich2-double

cd mpich2-double

%cmake $DEFOPTS $DOUBLE $MPI $SUFFIXCONF ..

make VERBOSE=1 %{?_smp_mflags} mdrun

cd ..

%{_mpich2_unload}

%install

rm -rf %{buildroot}

## Open MPI

%if %{with_openmpi}

%{_openmpi_load}

# Make install-mdrun target is broken, do install manually

mkdir -p %{buildroot}%{_libdir}/openmpi/{bin,lib}

# single precision

cd openmpi-single

install -p -m 755 src/kernel/mdrun %{buildroot}%{_libdir}/openmpi/bin/g_mdrun_openmpi

cp -a src/*/*.so* %{buildroot}%{_libdir}/openmpi/lib/

cd ..

# double precision

cd openmpi-double

install -p -m 755 src/kernel/mdrun %{buildroot}%{_libdir}/openmpi/bin/g_mdrun_openmpi_d

cp -a src/*/*.so* %{buildroot}%{_libdir}/openmpi/lib/

cd ..

%{_openmpi_unload}

%endif

## MPICH 2

%{_mpich2_load}

# Make install-mdrun target is broken, do install manually

mkdir -p %{buildroot}%{_libdir}/mpich2/{bin,lib}

# single precision

cd mpich2-single

install -p -m 755 src/kernel/mdrun %{buildroot}%{_libdir}/mpich2/bin/g_mdrun_mpich2

cp -a src/*/*.so* %{buildroot}%{_libdir}/mpich2/lib/

cd ..

# double precision

cd mpich2-double

install -p -m 755 src/kernel/mdrun %{buildroot}%{_libdir}/mpich2/bin/g_mdrun_mpich2_d

cp -a src/*/*.so* %{buildroot}%{_libdir}/mpich2/lib/

cd ..

%{_mpich2_unload}

## Serial versions

# Single precision

cd single

make DESTDIR=%{buildroot} INSTALL="install -p" install

cd ..

# Double precision

cd double

make DESTDIR=%{buildroot} INSTALL="install -p" install

cd ..

## Now, the rest of the necessary stuff

# Install manual & packager's note

install -cpm 644 %{SOURCE1} .

install -cpm 644 %{SOURCE6} README.fedora

# Remove broken makefiles generated by build process

rm -rf %{buildroot}%{_datadir}/%{name}/template/Makefil*

# Install template makefiles

install -cpm 644 %{SOURCE2} %{buildroot}%{_datadir}/%{name}/template/Makefile.single

install -cpm 644 %{SOURCE3} %{buildroot}%{_datadir}/%{name}/template/Makefile.double

install -cpm 644 %{SOURCE4} %{buildroot}%{_datadir}/%{name}/template/Makefile.mpi.single

install -cpm 644 %{SOURCE5} %{buildroot}%{_datadir}/%{name}/template/Makefile.mpi.double

# Fix GMXRC file permissions

chmod a+x %{buildroot}%{_bindir}/GMXRC %{buildroot}%{_bindir}/GMXRC.*

# Rename binaries and man pages to prevent clashes

# (This is done here so that we don't need to mess with machine generated makefiles.

#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 

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

mv %{buildroot}%{_bindir}/${bin} %{buildroot}%{_bindir}/g_${bin}

mv %{buildroot}%{_bindir}/${bin}_d %{buildroot}%{_bindir}/g_${bin}_d

done

for bin in demux.pl xplor2gmx.pl; do

mv %{buildroot}%{_bindir}/$bin %{buildroot}%{_bindir}/g_${bin}

done

# Man pages

#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 

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

mv %{buildroot}%{_mandir}/man1/${bin}.1 %{buildroot}%{_mandir}/man1/g_${bin}.1

#mv %{buildroot}%{_mandir}/man1/${bin}_d.1 %{buildroot}%{_mandir}/man1/g_${bin}_d.1

done

# Move completion files around

chmod a-x %{buildroot}%{_bindir}/completion.*

# Zsh

mkdir -p %{buildroot}%{_datadir}/zsh/site-functions

mv %{buildroot}%{_bindir}/completion.zsh %{buildroot}%{_datadir}/zsh/site-functions/gromacs

# Bash

mkdir -p %{buildroot}%{_sysconfdir}/bash_completion.d

mv %{buildroot}%{_bindir}/completion.bash %{buildroot}/etc/bash_completion.d/gromacs

# Tcsh

mv %{buildroot}%{_bindir}/completion.csh . 

# Remove .la files

find %{buildroot} -name *.la -exec rm -rf {} \;

# Get rid of executable stacks

find %{buildroot} -name *.so.* -exec execstack -c {} \;

# Post install for libs. MPI packages don't need this.

%post libs -p /sbin/ldconfig

%postun libs -p /sbin/ldconfig

%clean

rm -rf %{buildroot}

# Files section

%files

%defattr(-,root,root,-)

%{_bindir}/g_*

%files common

%defattr(-,root,root,-)

%doc AUTHORS COPYING README manual-4.5.4.pdf README.fedora

%{_bindir}/GMXRC

%{_bindir}/GMXRC.bash

%{_mandir}/man1/*

%{_mandir}/man7/gromacs.*

%{_datadir}/%{name}/

%exclude %{_datadir}/%{name}/template/

%exclude %{_datadir}/%{name}/tutor/

%files libs

%defattr(-,root,root,-)

%{_libdir}/libgmx.so.*

%{_libdir}/libgmx_d.so.*

%{_libdir}/libgmxana.so.*

%{_libdir}/libgmxana_d.so.*

%{_libdir}/libgmxpreprocess.so.*

%{_libdir}/libgmxpreprocess_d.so.*

%{_libdir}/libmd.so.*

%{_libdir}/libmd_d.so.*

%files devel

%defattr(-,root,root,-)

%{_includedir}/%{name}

%{_libdir}/libgmx.so

%{_libdir}/libgmx_d.so

%{_libdir}/libgmxana.so

%{_libdir}/libgmxana_d.so

%{_libdir}/libgmxpreprocess.so

%{_libdir}/libgmxpreprocess_d.so

%{_libdir}/libmd.so

%{_libdir}/libmd_d.so

%{_libdir}/pkgconfig/*.pc

%{_datadir}/%{name}/template/

%exclude %{_datadir}/%{name}/template/Makefile.mpi.*

%if %{with_openmpi}

%files openmpi

%defattr(-,root,root,-)

%{_libdir}/openmpi/bin/g_mdrun*

%files openmpi-libs

%defattr(-,root,root,-)

%{_libdir}/openmpi/lib/lib*.so.*

%files openmpi-devel

%defattr(-,root,root,-)

%{_libdir}/openmpi/lib/lib*.so

%endif

%files mpich2

%defattr(-,root,root,-)

%{_libdir}/mpich2/bin/g_mdrun*

%files mpich2-libs

%defattr(-,root,root,-)

%{_libdir}/mpich2/lib/lib*.so.*

%files mpich2-devel

%defattr(-,root,root,-)

%{_libdir}/mpich2/lib/lib*.so

%files zsh

%defattr(-,root,root,-)

%{_datadir}/zsh/site-functions/gromacs

%{_bindir}/GMXRC.zsh

%files bash

%defattr(-,root,root,-)

%config(noreplace) %{_sysconfdir}/bash_completion.d/gromacs

%files csh

%defattr(-,root,root,-)

%doc completion.csh

%{_bindir}/GMXRC.csh

%files tutor

%defattr(-,root,root,-)

%{_datadir}/%{name}/tutor/

%changelog

* Tue Sep 20 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-1

- Update to 4.5.5.

* Wed Mar 30 2011 Deji Akingunola <dakingun@gmail.com> - 4.5.4-2

- Rebuild for mpich2 soname bump

* Wed Mar 23 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.4-1

- Update to 4.5.4.

* Sun Feb 13 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-4

- Get rid of executable stacks.

* Mon Feb 07 2011 Dan HorĂ¡k <dan[at]danny.cz> - 4.5.3-3

- conditionalize OpenMPI support

- fix build on 64-bit platforms

* Mon Dec 20 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-2

- Fix rest of BZ #649338.

* Thu Nov 18 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-1

- Update to 4.5.3.

* Fri Nov 05 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-3

- Rebuild due to libxml2 soname bump.

* Wed Nov 03 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-2

- Make gromacs package obsolete older versions of gromacs package due to the

  branching of libraries.

* Mon Nov 01 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-1

- Update to 4.5.2.

* Wed Oct 27 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-2

- Patch around #644950.

- Split libraries in own packages to avoid multilib problems.

* Sat Oct 09 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-1

- Update to 4.5.1.

* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.7-1

- Update to 4.0.7.

* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.6-1

- Update to 4.0.6.

* Fri Dec 04 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-6

- Fix file conflict.

* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-5

- Put correct MPI devel package requires in place.

* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-4

- Fix obsoletes.

* Mon Nov 30 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-3

- Combine libs with binaries and drop debug packages to avoid explosion of

  number of packages.

- Adopt use of MPI guidelines.

* Fri Jul 24 2009 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0.5-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild

* Fri May 22 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.5-1

- Update to 4.0.5.

- Change spec %%defines to %%globals.

- Add debug subpackages to make debugging of GROMACS possible.

* Tue Feb 17 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.4-1

- Update to 4.0.4.

* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-4

- Retry fixing gmxdemo.

* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-3

- Fixed gmxdemo.

* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-2

- Fix EPEL 4 build.

* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-1

- Update to 4.0.3.

* Wed Jan 14 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-7

- Update manual to latest version.

- Removed Requires: blas and lapack.

* Mon Nov 10 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-6

- Update to 4.0.2.

* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-5

- Add Requires: blas too.

* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-4

- Update to 4.0.1.

- Add Requires: lapack and openmpi to prevent yum from pulling atlas and lam

instead.

* Wed Oct 15 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-3

- Rename also man pages.

* Mon Oct 13 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-2

- Added noreplace to bash completion file.

- Changed double precision mpi binary suffix to _mpi_d.

* Sun Oct 12 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-1

- Update to Gromacs 4.0.

- Remove module system and patch file names to begin with g_.

* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.15.rc3

- Changed location of binaries.

- Removed conflict of module file, as the program is binary compatible with older versions.

* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.14.rc3

- The gromacs module is loaded automatically and it conflicts with gromacs3.

* Tue Oct 07 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.13.rc3

- Renamed module files from %%{name}-%%{version} to %%{name}.