Name:		gromacs

Version:	4.0.5

Release:	3%{?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

Source1:	ftp://ftp.gromacs.org/pub/manual/manual-4.0.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

# Patch configure for the library suffix

Patch2:		gromacs-configure.patch

BuildRequires:	blas-devel

BuildRequires:	fftw-devel

BuildRequires:	gsl-devel

BuildRequires:	lapack-devel

BuildRequires:	libxml2-devel

BuildRequires:	libX11-devel

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

%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.

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 < %{version}-%{release}

%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 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

%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 provides Open MPI single precision and double precision binaries

and libraries.

%package openmpi-devel

Summary:	GROMACS Open MPI development libraries

Group:		Applications/Engineering

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

Requires:	gromacs-devel = %{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 need it if you want to write your own analysis programs.

#%package mpich2

#Summary:	GROMACS MPICH2 binaries and libraries

#Group:		Applications/Engineering

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

#Requires:	mpich2

#

#%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.

#

#This package provides MPICH2 single precision and double precision binaries

#and libraries.

#%package mpich2-devel

#Summary:	GROMACS MPICH2 development libraries

#Group:		Applications/Engineering

#Requires:	gromacs-devel = %{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 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-common < %{version}-%{release}

%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-common < %{version}-%{release}

%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-common < %{version}-%{release}

%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-common < %{version}-%{release}

%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

%patch2 -p1 -b .libsuffix

# Fix incorrect permission

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

%build

# 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="-lblas -llapack"

# Default options, used for all compilations

export DEFOPTS="--enable-shared --disable-static --with-external-blas \

	--with-external-lapack --with-gsl --with-x"

export SINGLE="--enable-float" # Single precision

export DOUBLE="--disable-float" # Double precision

export MPI="--enable-mpi"

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

export NOASM="--disable-ia32-3dnow --disable-ia32-sse --disable-x86-64-sse \

	--disable-ppc-altivec --disable-ia64-asm"

# Single precision

mkdir single

cd single

sed "s|@LIBSUFFIX@||g" < ../configure > configure; chmod 777 configure

%configure $DEFOPTS $SINGLE

sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool

sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool

make %{?_smp_mflags}

cd ..

# Double precision

mkdir double

cd double

sed "s|@LIBSUFFIX@|_d|g" < ../configure > configure; chmod 777 configure

%configure $DEFOPTS $DOUBLE --program-suffix="_d"

sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool

sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool

make %{?_smp_mflags}

cd ..

### MPI versions

export CC=mpicc

export CXX=mpicxx

export F77=mpif77

export F90=mpif90

export FC=mpif90

## Open MPI

%{_openmpi_load}

# single precision

mkdir openmpi-single

cd openmpi-single

sed "s|@LIBSUFFIX@|_mpi|g" < ../configure > configure; chmod 777 configure

%configure $DEFOPTS $SINGLE $MPI --program-suffix=${MPI_SUFFIX} --bindir=${MPI_BIN} --libdir=${MPI_LIB}

sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool

sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool

make %{?_smp_mflags} mdrun

cd ..

# double precision

mkdir openmpi-double

cd openmpi-double

sed "s|@LIBSUFFIX@|_mpi_d|g" < ../configure > configure; chmod 777 configure

%configure $DEFOPTS $DOUBLE $MPI --program-suffix=${MPI_SUFFIX}_d --bindir=${MPI_BIN} --libdir=${MPI_LIB}

sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool

sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool

make %{?_smp_mflags} mdrun

cd ..

# unload

%{_openmpi_unload}

## MPICH2

#{_mpich2_load}

# single precision

#mkdir mpich2-single

#cd mpich2-single

#sed "s|@LIBSUFFIX@|_mpi|g" < ../configure > configure; chmod 777 configure

#configure $DEFOPTS $SINGLE $MPI --program-suffix=${MPI_SUFFIX} --bindir=${MPI_BIN} --libdir=${MPI_LIB}

#sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool

#sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool

#make %{?_smp_mflags} mdrun

#cd ..

# double precision

#mkdir mpich2-double

#cd mpich2-double

#sed "s|@LIBSUFFIX@|_mpi_d|g" < ../configure > configure; chmod 777 configure

#configure $DEFOPTS $DOUBLE $MPI --program-suffix=${MPI_SUFFIX}_d --bindir=${MPI_BIN} --libdir=${MPI_LIB}

#sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool

#sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool

#make %{?_smp_mflags} mdrun

#cd ..

#{_mpich2_unload}

%install

rm -rf %{buildroot}

## Open MPI

%{_openmpi_load}

# single precision

cd openmpi-single

make DESTDIR=%{buildroot} INSTALL="install -p" BINDIR=${MPI_BIN} LIBDIR=${MPI_LIB} install-mdrun

cd ..

# double precision

cd openmpi-double

make DESTDIR=%{buildroot} INSTALL="install -p" BINDIR=${MPI_BIN} LIBDIR=${MPI_LIB} install-mdrun

cd ..

%{_openmpi_unload}

## MPICH 2

#{_mpich2_load}

# single precision

#cd mpich2-single

#make DESTDIR=%{buildroot} INSTALL="install -p" BINDIR=${MPI_BIN} LIBDIR=${MPI_LIB} install-mdrun

#cd ..

# double precision

#cd mpich2-double

#make DESTDIR=%{buildroot} INSTALL="install -p" BINDIR=${MPI_BIN} LIBDIR=${MPI_LIB} install-mdrun

#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 ..

# 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 

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

# MPI-enabled binaries (list will continue when the makefile has

# the possibility to compile all mpi-enabled files

for mpi in openmpi mpich2; do

 for mpibin in mdrun; do

  mv %{buildroot}%{_libdir}/$mpi/bin/${mpibin}_${mpi} %{buildroot}%{_libdir}/$mpi/bin/g_${mpibin}_${mpi}

  mv %{buildroot}%{_libdir}/$mpi/bin/${mpibin}_${mpi}_d %{buildroot}%{_libdir}/$mpi/bin/g_${mpibin}_${mpi}_d

 done

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 

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 {} \;

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

%post -p /sbin/ldconfig

%postun -p /sbin/ldconfig

%clean

rm -rf %{buildroot}

# Files section

%files

%defattr(-,root,root,-)

%{_bindir}/*

%{_libdir}/libgmx.so.*

%{_libdir}/libgmx_d.so.*

%{_libdir}/libgmxana.so.*

%{_libdir}/libgmxana_d.so.*

%{_libdir}/libmd.so.*

%{_libdir}/libmd_d.so.*

%files common

%defattr(-,root,root,-)

%doc AUTHORS COPYING README manual-4.0.pdf README.fedora

%{_bindir}/GMXRC

%{_bindir}/GMXRC.bash

%{_mandir}/man1/*

%{_datadir}/%{name}

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

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

%files devel

%defattr(-,root,root,-)

%{_includedir}/%{name}

%{_libdir}/libgmx.so

%{_libdir}/libgmx_d.so

%{_libdir}/libgmxana.so

%{_libdir}/libgmxana_d.so

%{_libdir}/libmd.so

%{_libdir}/libmd_d.so

%{_datadir}/%{name}/template

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

%files openmpi

%defattr(-,root,root,-)

%{_libdir}/openmpi/bin/g_mdrun*

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

%files openmpi-devel

%defattr(-,root,root,-)

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

#%files mpich2

#%defattr(-,root,root,-)

#%{_libdir}/mpich2/bin/g_mdrun*

#%{_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

* 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. MPICH2 support still missing due to broken

  mpich2 package.

* 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}.

* Mon Oct 06 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.12.rc3

- Fix BR to get GROMACS to build in mock for epel-4.

* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.11.rc3

- Fix to get GROMACS to build in mock for epel-5.

* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.10.rc3

- Implement module system & remove binary renaming.

- No need for autoreconf anymore.

- Update to rc3.

* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.9.rc2

- Fall back to autoreconf due to binary renaming.

* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.8.rc2

- Modified install commands to preserve timestamps.

* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.7.rc2

- Even more review fixes.

- Binaries renamed:

	highway	->	g_highway

	luck	->	g_luck

	sigeps	->	g_sigeps

	wheel	->	g_wheel

* Thu Oct 02 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.6.rc2

- Final review fixes.

* Wed Oct 01 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.5.rc2

- Strip down requires by branching tutor to its own package.

* Tue Sep 30 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.4.rc2

- Extensive package review fixes.

- Unclear licenses on some files, filed upstream bug 217.

  http://bugzilla.gromacs.org/show_bug.cgi?id=217

* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.3.rc2

- Move .so files to -devel package.

- Remove .la files.

* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.2.rc2

- Implement out-of-tree-builds.

- Add --noexecstack to CFLAGS.

- Remove execstack procedure and prelink from buildreqs.

- Filed upstream bug 215 to add .note.GNU-stack .

- Fix incorrect file permission on src/tools/gmx_xpm2ps.c .

* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.1.rc2

- Alphabetized buildrequires.

- Changed gromacs-share to gromacs-common.

* Fri Sep 26 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.0.rc2

- Initial build.