%ifnarch s390 s390x

%global with_openmpi 1

%else

%global with_openmpi 0

%endif

Name:		gromacs

Version:	5.0.6

Release:	4%{?dist}

Summary:	Fast, Free and Flexible Molecular Dynamics

Group:		Applications/Engineering

License:	GPLv2+

URL:		http://www.gromacs.org

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

Source1:	ftp://ftp.gromacs.org/pub/manual/manual-%{version}.pdf

Source6:	gromacs-README.fedora

# fix path to packaged dssp

# https://bugzilla.redhat.com/show_bug.cgi?id=1203754

Patch0:		gromacs-dssp-path.patch

BuildRequires:	cmake

BuildRequires:	atlas-devel >= 3.10.1

BuildRequires:	boost-devel

BuildRequires:	fftw-devel

BuildRequires:	gsl-devel

BuildRequires:	libxml2-devel

BuildRequires:	libX11-devel

BuildRequires:	motif-devel

# To get rid of executable stacks

%ifnarch aarch64 ppc64le

BuildRequires:	/usr/bin/execstack

%endif

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

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

Obsoletes:	gromacs-ngmx < 5.0.4-1

%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

Provides:	gromacs-bash = %{version}-%{release}

Obsoletes:	gromacs-bash < 5.0.4-1

%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 HTML documentation.

%package doc

Summary:	GROMACS manual

BuildArch:	noarch

Obsoletes: gromacs-common < 5.0.5-2

%description doc

GROMACS is a versatile and extremely well optimized package to perform

molecular dynamics computer simulations and subsequent trajectory analysis.

It is developed for biomolecules like proteins, but the extremely high

performance means it is used also in several other field like polymer chemistry

and solid state physics.

This package the manual in PDF format.

%package devel

Summary:	GROMACS header files and development libraries

Group:		Applications/Engineering

Requires:	gromacs-libs = %{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}

Requires:	gromacs-openmpi-libs = %{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.

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 mpich

Summary:	GROMACS MPICH binaries and libraries

Group:		Applications/Engineering

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

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

Requires:	mpich

Provides:	%{name}-mpich2 = %{version}-%{release}

Obsoletes:	gromacs-mpich2 < 4.6.3-2

%description mpich

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 MPICH (for running on multiple nodes).

This package single and double precision binaries and libraries.

%package mpich-libs

Summary:	GROMACS MPICH shared libraries

Group:		System Environment/Libraries

Requires:	mpich

Provides:	%{name}-mpich2-libs = %{version}-%{release}

Obsoletes:	%{name}-mpich2-libs < 4.6.3-2

%description mpich-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 MPICH.

%package mpich-devel

Summary:	GROMACS MPICH development libraries

Group:		Applications/Engineering

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

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

BuildRequires:	mpich-devel

Requires:	mpich-devel

Provides:	%{name}-mpich2-devel = %{version}-%{release}

Obsoletes:	%{name}-mpich2-devel < 4.6.3-2

%description mpich-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 MPICH.

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

%package zsh

Summary:	GROMACS zsh support

Group:		Applications/Engineering

Requires:	zsh

BuildArch:	noarch

%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

%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.

%prep

%setup -q

%patch0 -p1 -b .dssp

mkdir {serial,mpich,openmpi}{,_d}

%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 LDFLAGS="-L%{_libdir}/atlas"

# Default options, used for all compilations

export DEFOPTS="\

 -DBUILD_SHARED_LIBS=ON \

 -DBUILD_TESTING:BOOL=ON \

 -DCMAKE_C_FLAGS_RELEASE= \

 -DCMAKE_CXX_FLAGS_RELEASE= \

 -DCMAKE_SKIP_RPATH:BOOL=ON \

 -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON \

 -DGMX_BLAS_USER=satlas \

 -DGMX_BUILD_UNITTESTS:BOOL=ON \

 -DGMX_LAPACK_USER=satlas \

 -DGMX_X11=ON \

"

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

export MPI="-DGMX_MPI=ON -DGMX_THREAD_MPI=OFF -DGMX_DEFAULT_SUFFIX=OFF"

# Acceleration flag

export CPUACC="None"

# .. but on x86_64 we know that SSE2 is available always, so

%ifarch x86_64

export CPUACC="SSE2"

%endif

export DEFOPTS+=" -DGMX_SIMD=${CPUACC}"

for p in '' _d ; do

cd serial${p}

%cmake $DEFOPTS $(test -n "$p" && echo $DOUBLE) ..

make VERBOSE=1 %{?_smp_mflags}

cd ..

done

%if %{with_openmpi}

%{_openmpi_load}

for p in '' _d ; do

SUFFIXCONF="-D GMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}${p}"

cd openmpi${p}

%cmake $DEFOPTS $MPI $SUFFIXCONF $(test -n "$p" && echo $DOUBLE) ..

make VERBOSE=1 %{?_smp_mflags}

cd ..

done

%{_openmpi_unload}

%endif

%{_mpich_load}

for p in '' _d ; do

SUFFIXCONF="-D GMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -D GMX_LIBS_SUFFIX=${MPI_SUFFIX}${p}"

cd mpich${p}

%cmake $DEFOPTS $MPI $SUFFIXCONF $(test -n "$p" && echo $DOUBLE) ..

make VERBOSE=1 %{?_smp_mflags}

cd ..

done

%{_mpich_unload}

%install

%if %{with_openmpi}

%{_openmpi_load}

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

mkdir -p %{buildroot}{$MPI_BIN,$MPI_LIB}

for p in '' _d ; do

cd openmpi${p}

install -p -m 755 bin/gmx* %{buildroot}$MPI_BIN/

cp -a lib/libgromacs${MPI_SUFFIX}${p}.so* %{buildroot}$MPI_LIB/

cd ..

done

%{_openmpi_unload}

%endif

%{_mpich_load}

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

mkdir -p %{buildroot}{$MPI_BIN,$MPI_LIB}

for p in '' _d ; do

cd mpich${p}

install -p -m 755 bin/gmx* %{buildroot}$MPI_BIN/

cp -a lib/libgromacs${MPI_SUFFIX}${p}.so* %{buildroot}$MPI_LIB/

cd ..

done

%{_mpich_unload}

for p in '' _d ; do

cd serial${p}

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

cd ..

done

mkdir -p %{buildroot}%{_docdir}/gromacs

install -pm 644 AUTHORS COPYING README %{buildroot}%{_docdir}/gromacs

# Install manual & packager's note

install -cpm 644 %{SOURCE1} %{buildroot}%{_docdir}/gromacs/manual.pdf

install -cpm 644 %{SOURCE6} %{buildroot}%{_docdir}/gromacs/README.fedora

pushd %{buildroot}

# Fix GMXRC file permissions

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

# Rename binaries to prevent clashes

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

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

for p in '' _d ; do

mv ./%{_bindir}/${bin}${p} ./%{_bindir}/g_${bin}${p}

done

done

for bin in demux.pl xplor2gmx.pl; do

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

done

# Move completion files around

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

# Bash

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

mv ./%{_bindir}/gmx-completion.bash ./etc/bash_completion.d/gmx-completion

mv ./%{_bindir}/gmx-completion-gmx.bash ./etc/bash_completion.d/gmx-completion-gmx

mv ./%{_bindir}/gmx-completion-gmx_d.bash ./etc/bash_completion.d/gmx-completion-gmx_d

# Remove .la files

find ./ -name *.la -delete

# Get rid of executable stacks

%ifnarch aarch64 ppc64le

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

%endif

popd

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

%post libs -p /sbin/ldconfig

%postun libs -p /sbin/ldconfig

%if 1

%check

%if %{with_openmpi}

%{_openmpi_load}

for p in '' _d ; do

  cd openmpi${p}

  LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} make VERBOSE=1 %{?_smp_mflags} check

  cd ..

done

%{_openmpi_unload}

%endif

%{_mpich_load}

for p in '' _d ; do

  cd mpich${p}

  LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} make VERBOSE=1 %{?_smp_mflags} check

  cd ..

done

%{_mpich_unload}

for p in '' _d ; do

  cd serial${p}

  LD_LIBRARY_PATH=%{buildroot}%{_libdir} make VERBOSE=1 %{?_smp_mflags} check

  cd ..

done

%endif

%files

%{_bindir}/gmx*

%{_bindir}/g_*

%files common

%{_docdir}/gromacs

%exclude %{_docdir}/gromacs/manual.pdf

%config(noreplace) %{_sysconfdir}/bash_completion.d/gmx-completion*

%{_bindir}/GMXRC

%{_bindir}/GMXRC.bash

%{_mandir}/man1/gmx*.1*

%{_mandir}/man7/gromacs.7*

%{_datadir}/%{name}

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

%files doc

%{_docdir}/gromacs/manual.pdf

%files libs

%{_libdir}/libgromacs*.so.*

%files devel

%{_includedir}/%{name}

%{_libdir}/libgromacs*.so

%{_libdir}/pkgconfig/libgromacs*.pc

%{_datadir}/%{name}/template

%if %{with_openmpi}

%files openmpi

%{_libdir}/openmpi/bin/gmx*

%files openmpi-libs

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

%files openmpi-devel

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

%endif

%files mpich

%{_libdir}/mpich/bin/gmx*

%files mpich-libs

%{_libdir}/mpich/lib/libgromacs_mpich*.so.*

%files mpich-devel

%{_libdir}/mpich/lib/libgromacs_mpich*.so

%files zsh

%{_bindir}/GMXRC.zsh

%files csh

%{_bindir}/GMXRC.csh

%changelog

* Thu Aug 26 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.6-4

- fix up dependencies between subpackages

* Thu Aug 06 2015 Jonathan Wakely <jwakely@redhat.com> 5.0.6-3

- Rebuilt for Boost 1.58

* Wed Jul 29 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 5.0.6-2

- Rebuilt for https://fedoraproject.org/wiki/Changes/F23Boost159

* Sun Jul 26 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.6-1

- update to 5.0.6

* Wed Jul 22 2015 David Tardon <dtardon@redhat.com> - 5.0.5-4

- rebuild for Boost 1.58

* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 5.0.5-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild

* Mon Jun 15 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.5-2

- obsolete old -common subpackage in -doc so that users don't lose the manual

* Sat Jun 13 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.5-1

- update to 5.0.5

- fix path to packaged dssp

- drop upstreamed patch

- move the large manual into a separate -doc subpackage

* Tue Apr 14 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.4-1

- update to 5.0.4

- switch Motif library to original Motif (as it's in Fedora since long)

- link against new-style atlas library (atlas 3.10.1+)

- BR: boost-devel

- csh/zsh completion removed upstream

- move bash completion into main package

- separate ngmx and mdrun dropped upstream

- enable testsuite

- factorize a lot of build logic

- drop redundant comments

- skip double precision tests on i686 (http://redmine.gromacs.org/issues/1716)

* Mon Apr 13 2015 Dominik Mierzejewski <rpm@greysector.net> - 4.6.5-6

- rebuilt for changed mpich libraries

* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.5-5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild

* Fri Jun 13 2014 Peter Robinson <pbrobinson@fedoraproject.org> 4.6.5-4

- Fix builds on aarch64/ppc64le

- Modernise spec

- Remove ancient obsoletes

* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.5-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild

* Sat Feb 22 2014 Deji Akingunola <dakingun@gmail.com> - 4.6.5-2

- Rebuild for mpich-3.1

* Tue Dec 03 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.5-1

- Update to 4.6.5.

* Thu Nov 14 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.4-1

- Update to 4.6.4.

* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.3-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild

* Sat Jul 20 2013 Deji Akingunola <dakingun@gmail.com> - 4.6.3-2

- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0

* Sat Jul 06 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.3-1

- Update to 4.6.3.

* Tue Jun 04 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.2-1

- Update to 4.6.2.

* Wed Mar 06 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.1-1

- Update to 4.6.1.

* Thu Feb 14 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild

* Mon Jan 21 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6-1

- Update to stable 4.6 release.

* Mon Dec 31 2012 Dan Horák <dan[at]danny.cz> - 4.6-0.2.beta3

- fix build on non-x86 arches

* Mon Dec 24 2012 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6-0.1.beta3

- Update to 4.6 beta 3.

* Fri Nov 02 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-3.1

- Bump due to MPICH2 update.

* Thu Jul 19 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.5.5-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild

* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.5.5-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild

* 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 Horák <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}.

* 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