Dominik Mierzejewski 3af74f4
%global git 1
Dominik Mierzejewski 3af74f4
%global commit bec9c8757e59cae58fc61ed841c0bb73c84079db
Dominik Mierzejewski 3af74f4
%global shortcommit %(c=%{commit}; echo ${c:0:7})
Dominik Mierzejewski 3af74f4
dd1e266
%ifnarch s390 s390x
dd1e266
%global with_openmpi 1
dd1e266
%else
dd1e266
%global with_openmpi 0
dd1e266
%endif
03eeda2
%global execstack_excludearch aarch64 ppc64 ppc64le s390 s390x
Dominik Mierzejewski 3af74f4
%ifnarch aarch64 armv7hl ppc64 ppc64le s390 s390x
Dominik Mierzejewski 3af74f4
%if 0%{?fedora} > 23
Dominik Mierzejewski 3af74f4
# https://bugzilla.redhat.com/show_bug.cgi?id=1307869
Dominik Mierzejewski 3af74f4
%global with_opencl 0
Dominik Mierzejewski 3af74f4
%else
Dominik Mierzejewski 3af74f4
%global with_opencl 1
Dominik Mierzejewski 3af74f4
%endif
Dominik Mierzejewski 3af74f4
%else
Dominik Mierzejewski 3af74f4
%global with_opencl 0
Dominik Mierzejewski 3af74f4
%endif
03eeda2
03eeda2
%global simd None
03eeda2
%ifarch x86_64
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%global simd SSE2
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%endif
a247040
# doesn't compile at the moment due to usage of vec_mul which is VSX-only
a247040
# http://redmine.gromacs.org/issues/1812
a247040
# also, not all Fedora-supported CPUs have AltiVec
a247040
%ifarch ppc64
a247040
#%%global simd IBM_VMX
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%endif
a247040
%ifarch ppc64le
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%global simd IBM_VSX
03eeda2
%endif
a247040
# not all Fedora-supported CPUs have NEON
a247040
%ifarch armv7hl
a247040
#%%global simd ARM_NEON
a247040
%endif
a247040
%ifarch aarch64
a247040
%global simd ARM_NEON_ASIMD
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%endif
dd1e266
6e06a80
Name:		gromacs
Dominik Mierzejewski 3af74f4
Version:	2016
Dominik Mierzejewski 3af74f4
Release:	0.1.20160318git%{shortcommit}%{?dist}
4fd2f7f
Summary:	Fast, Free and Flexible Molecular Dynamics
6e06a80
License:	GPLv2+
6e06a80
URL:		http://www.gromacs.org
c0d315d
Dominik Mierzejewski 3af74f4
%if %{git}
Dominik Mierzejewski 3af74f4
Source0:	https://github.com/gromacs/gromacs/archive/%{commit}/gromacs-%{commit}.tar.gz
Dominik Mierzejewski 3af74f4
# required for building the manual
Dominik Mierzejewski 3af74f4
BuildRequires:	%{_bindir}/bibtex
Dominik Mierzejewski 3af74f4
BuildRequires:	%{_bindir}/convert
Dominik Mierzejewski 3af74f4
BuildRequires:	%{_bindir}/dvips
Dominik Mierzejewski 3af74f4
BuildRequires:	%{_bindir}/latex2html
Dominik Mierzejewski 3af74f4
BuildRequires:	%{_bindir}/makeindex
Dominik Mierzejewski 3af74f4
BuildRequires:	%{_bindir}/pdflatex
Dominik Mierzejewski 3af74f4
BuildRequires:	python2-sphinx
Dominik Mierzejewski 3af74f4
%else
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Source0:	ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{version}.tar.gz
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Source1:	ftp://ftp.gromacs.org/pub/manual/manual-%{version}.pdf
Dominik Mierzejewski 3af74f4
%endif
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Source6:	gromacs-README.fedora
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# fix path to packaged dssp
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# https://bugzilla.redhat.com/show_bug.cgi?id=1203754
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Patch0:		gromacs-dssp-path.patch
Dominik Mierzejewski 3af74f4
# http://redmine.gromacs.org/issues/1911
Dominik Mierzejewski 3af74f4
# https://github.com/google/googletest/issues/705
Dominik Mierzejewski 3af74f4
Patch1:		gromacs-gtest-issue705.patch
Dominik Mierzejewski 3af74f4
# fix building documentation
Dominik Mierzejewski 3af74f4
Patch3:		gromacs-sphinx-no-man.patch
939be9d
BuildRequires:	cmake
2055781
BuildRequires:	atlas-devel >= 3.10.1
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BuildRequires:	boost-devel
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BuildRequires:	fftw-devel
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BuildRequires:	gsl-devel
Dominik Mierzejewski 598c20b
BuildRequires:	hwloc-devel
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BuildRequires:	libxml2-devel
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BuildRequires:	libX11-devel
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BuildRequires:	motif-devel
Dominik Mierzejewski 3af74f4
%if %{with_opencl}
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BuildRequires:	ocl-icd-devel
dbabc09
BuildRequires:	opencl-headers
dbabc09
# use CPU-based OpenCL implementation for build
dbabc09
BuildRequires:	pocl
Dominik Mierzejewski a23d19b
Recommends:	gromacs-opencl = %{version}-%{release}
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%endif
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# To get rid of executable stacks
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%ifnarch %{execstack_excludearch}
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BuildRequires:	/usr/bin/execstack
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%endif
1b055a1
Requires:	gromacs-common = %{version}-%{release}
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Requires:	gromacs-libs = %{version}-%{release}
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Obsoletes:	gromacs-ngmx < 5.0.4-1
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6e06a80
%description
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GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
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It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
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6e06a80
This package provides single and double precision binaries.
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The documentation is in the package gromacs-common.
6e06a80
939be9d
mdrun has been compiled with thread parallellization, so it runs in parallel
939be9d
on shared memory systems. If you want to run on a cluster, you probably want
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to install one of the MPI parallellized packages.
939be9d
4fd2f7f
N.B. All binaries have names starting with g_, for example mdrun has been
4fd2f7f
renamed to g_mdrun.
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4fd2f7f
6e06a80
%package common
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Summary:	GROMACS shared data and documentation
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BuildArch:	noarch
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Provides:	gromacs-bash = %{version}-%{release}
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Obsoletes:	gromacs-bash < 5.0.4-1
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6e06a80
%description common
4fd2f7f
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7f
It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
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This package includes architecture independent data and HTML documentation.
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dbabc09
%package opencl
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Summary:	GROMACS OpenCL kernels
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# suggest installing a GPU-based OpenCL implementation
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Suggests:	beignet
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Suggests:	mesa-libOpenCL
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# or at least a CPU-based one
dbabc09
Suggests:	pocl
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dbabc09
%description opencl
dbabc09
GROMACS is a versatile and extremely well optimized package to perform
dbabc09
molecular dynamics computer simulations and subsequent trajectory analysis.
dbabc09
It is developed for biomolecules like proteins, but the extremely high
dbabc09
performance means it is used also in several other field like polymer chemistry
dbabc09
and solid state physics.
dbabc09
dbabc09
This package includes the OpenCL kernels.
dbabc09
dbabc09
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%package doc
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Summary:	GROMACS manual
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BuildArch:	noarch
2556eed
Obsoletes: gromacs-common < 5.0.5-2
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91cb199
%description doc
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GROMACS is a versatile and extremely well optimized package to perform
91cb199
molecular dynamics computer simulations and subsequent trajectory analysis.
91cb199
It is developed for biomolecules like proteins, but the extremely high
91cb199
performance means it is used also in several other field like polymer chemistry
91cb199
and solid state physics.
91cb199
91cb199
This package the manual in PDF format.
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6e06a80
6e06a80
%package devel
6e06a80
Summary:	GROMACS header files and development libraries
Dominik Mierzejewski e8db2c9
Requires:	gromacs-libs = %{version}-%{release}
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Requires:	cmake
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6e06a80
%description devel
4fd2f7f
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7f
It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
4fd2f7f
4fd2f7f
This package contains header files and development libraries for the GROMACS
4fd2f7f
molecular dynamics software. You need it if you want to write your own analysis
4fd2f7f
programs.
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4fd2f7f
7fad780
%package libs
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Summary:	GROMACS shared libraries
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7fad780
%description libs
7fad780
GROMACS is a versatile and extremely well optimized package to perform
7fad780
molecular dynamics computer simulations and subsequent trajectory analysis.
7fad780
It is developed for biomolecules like proteins, but the extremely high
7fad780
performance means it is used also in several other field like polymer chemistry
7fad780
and solid state physics.
7fad780
7fad780
This package contains libraries needed for operation of GROMACS.
7fad780
7fad780
dd1e266
%if %{with_openmpi}
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%package openmpi
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Summary:	GROMACS Open MPI binaries and libraries
4fd2f7f
Requires:	gromacs-common = %{version}-%{release}
Dominik Mierzejewski 3af74f4
%if %{with_opencl}
Dominik Mierzejewski a23d19b
Recommends:	gromacs-opencl = %{version}-%{release}
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%endif
Dominik Mierzejewski e8db2c9
Requires:	gromacs-openmpi-libs = %{version}-%{release}
1b055a1
BuildRequires:	openmpi-devel
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1b055a1
%description openmpi
4fd2f7f
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7f
It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
6e06a80
939be9d
mdrun has been compiled with thread parallellization (for running on
939be9d
a single node) and with Open MPI (for running on multiple nodes).
939be9d
This package single and double precision binaries and libraries.
6e06a80
6e06a80
7fad780
%package openmpi-libs
7fad780
Summary:	GROMACS Open MPI shared libraries
7fad780
7fad780
%description openmpi-libs
7fad780
GROMACS is a versatile and extremely well optimized package to perform
7fad780
molecular dynamics computer simulations and subsequent trajectory analysis.
7fad780
It is developed for biomolecules like proteins, but the extremely high
7fad780
performance means it is used also in several other field like polymer chemistry
7fad780
and solid state physics.
7fad780
7fad780
This package contains libraries needed for operation of GROMACS Open MPI.
7fad780
7fad780
1b055a1
%package openmpi-devel
1b055a1
Summary:	GROMACS Open MPI development libraries
1b055a1
Requires:	gromacs-devel = %{version}-%{release}
031fcad
Requires:	gromacs-openmpi = %{version}-%{release}
d61d4b3
BuildRequires:	openmpi-devel
1b055a1
Requires:	openmpi-devel
4fd2f7f
6e06a80
1b055a1
%description openmpi-devel
4fd2f7f
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7f
It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
4fd2f7f
1b055a1
This package contains development libraries for GROMACS Open MPI.
939be9d
You may need it if you want to write your own analysis programs.
dd1e266
%endif
4fd2f7f
4fd2f7f
Deji Akingunola 8861b54
%package mpich
Deji Akingunola 8861b54
Summary:	GROMACS MPICH binaries and libraries
e3131b9
Requires:	gromacs-common = %{version}-%{release}
Dominik Mierzejewski 3af74f4
%if %{with_opencl}
Dominik Mierzejewski a23d19b
Recommends:	gromacs-opencl = %{version}-%{release}
dbabc09
%endif
Dominik Mierzejewski e8db2c9
Requires:	gromacs-mpich-libs = %{version}-%{release}
e3131b9
Deji Akingunola 8861b54
%description mpich
e3131b9
GROMACS is a versatile and extremely well optimized package to perform
e3131b9
molecular dynamics computer simulations and subsequent trajectory analysis.
e3131b9
It is developed for biomolecules like proteins, but the extremely high
e3131b9
performance means it is used also in several other field like polymer chemistry
e3131b9
and solid state physics.
e3131b9
939be9d
mdrun has been compiled with thread parallellization (for running on
Deji Akingunola 8861b54
a single node) and with MPICH (for running on multiple nodes).
939be9d
This package single and double precision binaries and libraries.
e3131b9
Deji Akingunola 8861b54
%package mpich-libs
Deji Akingunola 8861b54
Summary:	GROMACS MPICH shared libraries
7fad780
Deji Akingunola 8861b54
%description mpich-libs
7fad780
GROMACS is a versatile and extremely well optimized package to perform
7fad780
molecular dynamics computer simulations and subsequent trajectory analysis.
7fad780
It is developed for biomolecules like proteins, but the extremely high
7fad780
performance means it is used also in several other field like polymer chemistry
7fad780
and solid state physics.
7fad780
Deji Akingunola 8861b54
This package contains libraries needed for operation of GROMACS MPICH.
7fad780
7fad780
Deji Akingunola 8861b54
%package mpich-devel
Deji Akingunola 8861b54
Summary:	GROMACS MPICH development libraries
e3131b9
Requires:	gromacs-devel = %{version}-%{release}
Deji Akingunola 8861b54
Requires:	gromacs-mpich = %{version}-%{release}
Deji Akingunola 8861b54
BuildRequires:	mpich-devel
Deji Akingunola 8861b54
Requires:	mpich-devel
e3131b9
Deji Akingunola 8861b54
%description mpich-devel
e3131b9
GROMACS is a versatile and extremely well optimized package to perform
e3131b9
molecular dynamics computer simulations and subsequent trajectory analysis.
e3131b9
It is developed for biomolecules like proteins, but the extremely high
e3131b9
performance means it is used also in several other field like polymer chemistry
e3131b9
and solid state physics.
e3131b9
Deji Akingunola 8861b54
This package contains development libraries for GROMACS MPICH.
939be9d
You may need it if you want to write your own analysis programs.
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6e06a80
6e06a80
%package zsh
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Summary:	GROMACS zsh support
6e06a80
Requires:	zsh
1b055a1
BuildArch:	noarch
1b055a1
6e06a80
6e06a80
%description zsh
4fd2f7f
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7f
It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
6e06a80
4fd2f7f
This package provides scripts needed to run GROMACS with zsh and zsh
4fd2f7f
completion.
6e06a80
6e06a80
6e06a80
%package csh
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Summary:	GROMACS csh support
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Requires:	csh
1b055a1
BuildArch:	noarch
1b055a1
6e06a80
6e06a80
%description csh
4fd2f7f
GROMACS is a versatile and extremely well optimized package to perform
4fd2f7f
molecular dynamics computer simulations and subsequent trajectory analysis.
4fd2f7f
It is developed for biomolecules like proteins, but the extremely high
4fd2f7f
performance means it is used also in several other field like polymer chemistry
4fd2f7f
and solid state physics.
6e06a80
4fd2f7f
This package provides scripts needed to run GROMACS with csh and a completion
4fd2f7f
script.
6e06a80
6e06a80
%prep
Dominik Mierzejewski 3af74f4
%if %{git}
Dominik Mierzejewski 3af74f4
%setup -q -n gromacs-%{commit}
Dominik Mierzejewski 3af74f4
%patch3 -p1 -b .sphinx-no-man
Dominik Mierzejewski 3af74f4
%else
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%setup -q
Dominik Mierzejewski 3af74f4
install -Dpm644 %{SOURCE1} ./serial/docs/manual/manual.pdf
Dominik Mierzejewski 3af74f4
%endif
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%patch0 -p1 -b .dssp
Dominik Mierzejewski 3af74f4
%if 0%{?fedora} > 23
Dominik Mierzejewski 3af74f4
%patch1 -p1 -b .gtest705
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%endif
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mkdir {serial,mpich,openmpi}{,_d}
6e06a80
6e06a80
%build
6e06a80
# Assembly kernels haven't got .note.GNU-stack sections
6e06a80
# because of incompatibilies with Microsoft Assembler.
6e06a80
# Add noexecstack to compiler flags
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a90b748
export CFLAGS="%optflags -Wa,--noexecstack -fPIC"
2055781
export LDFLAGS="-L%{_libdir}/atlas"
6e06a80
4fd2f7f
# Default options, used for all compilations
6b78659
%global defopts \\\
6b78659
 -DBUILD_SHARED_LIBS=ON \\\
6b78659
 -DBUILD_TESTING:BOOL=ON \\\
6b78659
 -DCMAKE_SKIP_RPATH:BOOL=ON \\\
6b78659
 -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON \\\
6b78659
 -DGMX_BLAS_USER=satlas \\\
6b78659
 -DGMX_BUILD_UNITTESTS:BOOL=ON \\\
6b78659
 -DGMX_LAPACK_USER=satlas \\\
6b78659
 -DGMX_SIMD=%{simd} \\\
6b78659
Dominik Mierzejewski 3af74f4
%if %{with_opencl}
dbabc09
# OpenCL is available for single precision only
Dominik Mierzejewski 3af74f4
%global single -DGMX_GPU:BOOL=ON -DGMX_USE_OPENCL:BOOL=ON
dbabc09
%endif
Dominik Mierzejewski 3af74f4
%global double -DGMX_DOUBLE:BOOL=ON
Dominik Mierzejewski 3af74f4
%global mpi -DGMX_BUILD_MDRUN_ONLY:BOOL=ON -DGMX_MPI:BOOL=ON -DGMX_THREAD_MPI:BOOL=OFF -DGMX_DEFAULT_SUFFIX:BOOL=OFF
1b055a1
dd1e266
%if %{with_openmpi}
1b055a1
%{_openmpi_load}
2055781
for p in '' _d ; do
2055781
cd openmpi${p}
Dominik Mierzejewski 3af74f4
%cmake \
Dominik Mierzejewski 3af74f4
 %{defopts} \
Dominik Mierzejewski 3af74f4
 %{mpi} \
Dominik Mierzejewski 3af74f4
 -DGMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -DGMX_LIBS_SUFFIX=${MPI_SUFFIX}${p} \
Dominik Mierzejewski 3af74f4
 $(test -n "$p" && echo %{double} || echo %{?single}) \
Dominik Mierzejewski 3af74f4
 ..
2055781
make VERBOSE=1 %{?_smp_mflags}
6e06a80
cd ..
2055781
done
1b055a1
%{_openmpi_unload}
dd1e266
%endif
1b055a1
Deji Akingunola 8861b54
%{_mpich_load}
2055781
for p in '' _d ; do
2055781
cd mpich${p}
Dominik Mierzejewski 3af74f4
%cmake \
Dominik Mierzejewski 3af74f4
 %{defopts} \
Dominik Mierzejewski 3af74f4
 %{mpi} \
Dominik Mierzejewski 3af74f4
 -DGMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -DGMX_LIBS_SUFFIX=${MPI_SUFFIX}${p} \
Dominik Mierzejewski 3af74f4
 $(test -n "$p" && echo %{double} || echo %{?single}) \
Dominik Mierzejewski 3af74f4
 ..
2055781
make VERBOSE=1 %{?_smp_mflags}
e3131b9
cd ..
2055781
done
Deji Akingunola 8861b54
%{_mpich_unload}
6e06a80
03eeda2
for p in '' _d ; do
03eeda2
cd serial${p}
Dominik Mierzejewski 3af74f4
%cmake \
Dominik Mierzejewski 3af74f4
 %{defopts} \
Dominik Mierzejewski 3af74f4
 -DGMX_X11=ON \
Dominik Mierzejewski 3af74f4
 $(test -n "$p" && echo %{double} || echo %{?single}) \
Dominik Mierzejewski 3af74f4
 ..
03eeda2
make VERBOSE=1 %{?_smp_mflags}
03eeda2
cd ..
03eeda2
done
03eeda2
Dominik Mierzejewski 3af74f4
%if %{git}
Dominik Mierzejewski 3af74f4
cd serial
Dominik Mierzejewski 3af74f4
%cmake \
Dominik Mierzejewski 3af74f4
 %{defopts} \
Dominik Mierzejewski 3af74f4
 -DGMX_X11=ON \
Dominik Mierzejewski 3af74f4
 %{?single} \
Dominik Mierzejewski 3af74f4
 -DGMX_BUILD_MANUAL:BOOL=ON -DGMX_BUILD_HELP:BOOL=ON \
Dominik Mierzejewski 3af74f4
 ..
Dominik Mierzejewski 3af74f4
LD_LIBRARY_PATH=$PWD/lib make VERBOSE=1 completion install-guide man manual
Dominik Mierzejewski 3af74f4
cd ..
Dominik Mierzejewski 3af74f4
%endif
4fd2f7f
1b055a1
%install
dd1e266
%if %{with_openmpi}
1b055a1
%{_openmpi_load}
939be9d
# Make install-mdrun target is broken, do install manually
2055781
mkdir -p %{buildroot}{$MPI_BIN,$MPI_LIB}
2055781
for p in '' _d ; do
2055781
cd openmpi${p}
d61d4b3
install -p -m 755 bin/mdrun${MPI_SUFFIX}${p} %{buildroot}$MPI_BIN/
d61d4b3
cp -a lib/libgromacs_mdrun${MPI_SUFFIX}${p}.so* %{buildroot}$MPI_LIB/
6e06a80
cd ..
2055781
done
1b055a1
%{_openmpi_unload}
dd1e266
%endif
6e06a80
Deji Akingunola 8861b54
%{_mpich_load}
939be9d
# Make install-mdrun target is broken, do install manually
Dominik Mierzejewski 027299c
mkdir -p %{buildroot}{$MPI_BIN,$MPI_LIB}
2055781
for p in '' _d ; do
2055781
cd mpich${p}
d61d4b3
install -p -m 755 bin/mdrun${MPI_SUFFIX}${p} %{buildroot}$MPI_BIN/
d61d4b3
cp -a lib/libgromacs_mdrun${MPI_SUFFIX}${p}.so* %{buildroot}$MPI_LIB/
e3131b9
cd ..
2055781
done
Deji Akingunola 8861b54
%{_mpich_unload}
6e06a80
2055781
for p in '' _d ; do
2055781
cd serial${p}
6e06a80
make DESTDIR=%{buildroot} INSTALL="install -p" install
6e06a80
cd ..
2055781
done
939be9d
91cb199
mkdir -p %{buildroot}%{_docdir}/gromacs
91cb199
install -pm 644 AUTHORS COPYING README %{buildroot}%{_docdir}/gromacs
6e06a80
# Install manual & packager's note
Dominik Mierzejewski 3af74f4
install -cpm 644 serial/docs/manual/gromacs.pdf %{buildroot}%{_docdir}/gromacs/manual.pdf
91cb199
install -cpm 644 %{SOURCE6} %{buildroot}%{_docdir}/gromacs/README.fedora
6e06a80
2055781
pushd %{buildroot}
6e06a80
# Fix GMXRC file permissions
2055781
chmod a+x ./%{_bindir}/GMXRC ./%{_bindir}/GMXRC.*
6e06a80
2055781
for bin in demux.pl xplor2gmx.pl; do
2055781
mv ./%{_bindir}/$bin ./%{_bindir}/g_${bin}
6e06a80
done
6e06a80
6e06a80
# Move completion files around
2055781
chmod a-x ./%{_bindir}/gmx-completion*
6e06a80
# Bash
2055781
mkdir -p ./%{_sysconfdir}/bash_completion.d
2055781
mv ./%{_bindir}/gmx-completion.bash ./etc/bash_completion.d/gmx-completion
2055781
mv ./%{_bindir}/gmx-completion-gmx.bash ./etc/bash_completion.d/gmx-completion-gmx
2055781
mv ./%{_bindir}/gmx-completion-gmx_d.bash ./etc/bash_completion.d/gmx-completion-gmx_d
6e06a80
6e06a80
# Remove .la files
2055781
find ./ -name *.la -delete
4fd2f7f
5b702d1
# Get rid of executable stacks
03eeda2
%ifnarch %{execstack_excludearch}
2055781
find ./ -name *.so.* -exec execstack -c {} \;
c0d315d
%endif
2055781
popd
2055781
5b702d1
1b055a1
# Post install for libs. MPI packages don't need this.
3de3193
%post libs -p /sbin/ldconfig
4fd2f7f
3de3193
%postun libs -p /sbin/ldconfig
6e06a80
2055781
%if 1
2055781
%check
2055781
%if %{with_openmpi}
2055781
%{_openmpi_load}
2055781
for p in '' _d ; do
2055781
  cd openmpi${p}
a247040
  LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} make VERBOSE=1 %{?_smp_mflags} check
2055781
  cd ..
2055781
done
2055781
%{_openmpi_unload}
2055781
%endif
2055781
%{_mpich_load}
2055781
for p in '' _d ; do
2055781
  cd mpich${p}
a247040
  LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} make VERBOSE=1 %{?_smp_mflags} check
2055781
  cd ..
2055781
done
2055781
%{_mpich_unload}
03eeda2
# s390 has too little memory to run the testsuite with double precision
a247040
%ifnarch s390
2055781
for p in '' _d ; do
03eeda2
%else
03eeda2
for p in '' ; do
03eeda2
%endif
2055781
  cd serial${p}
a247040
  LD_LIBRARY_PATH=%{buildroot}%{_libdir} make VERBOSE=1 %{?_smp_mflags} check
2055781
  cd ..
2055781
done
2055781
%endif
6e06a80
6e06a80
6e06a80
%files
2055781
%{_bindir}/gmx*
8cb2189
%{_bindir}/g_*
6e06a80
6e06a80
%files common
91cb199
%{_docdir}/gromacs
91cb199
%exclude %{_docdir}/gromacs/manual.pdf
2055781
%config(noreplace) %{_sysconfdir}/bash_completion.d/gmx-completion*
6e06a80
%{_bindir}/GMXRC
6e06a80
%{_bindir}/GMXRC.bash
Dominik Mierzejewski 3af74f4
%{_mandir}/man1/gromacs.1*
91cb199
%{_datadir}/%{name}
2055781
%exclude %{_datadir}/%{name}/template
Dominik Mierzejewski 3af74f4
%if %{with_opencl}
dbabc09
%exclude %{_datadir}/%{name}/opencl
dbabc09
dbabc09
%files opencl
Dominik Mierzejewski 3af74f4
%doc docs/OpenCLTODOList.txt
dbabc09
%{_datadir}/%{name}/opencl
c96123a
%endif
6e06a80
91cb199
%files doc
91cb199
%{_docdir}/gromacs/manual.pdf
91cb199
7fad780
%files libs
2055781
%{_libdir}/libgromacs*.so.*
7fad780
6e06a80
%files devel
6e06a80
%{_includedir}/%{name}
2055781
%{_libdir}/libgromacs*.so
2055781
%{_libdir}/pkgconfig/libgromacs*.pc
2055781
%{_datadir}/%{name}/template
d61d4b3
%{_datadir}/cmake/gromacs*
6e06a80
dd1e266
%if %{with_openmpi}
1b055a1
%files openmpi
d61d4b3
%{_libdir}/openmpi/bin/mdrun_openmpi*
7fad780
7fad780
%files openmpi-libs
d61d4b3
%{_libdir}/openmpi/lib/libgromacs_mdrun_openmpi*.so.*
6e06a80
1b055a1
%files openmpi-devel
d61d4b3
%{_libdir}/openmpi/lib/libgromacs_mdrun_openmpi*.so
dd1e266
%endif
4fd2f7f
Deji Akingunola 8861b54
%files mpich
d61d4b3
%{_libdir}/mpich/bin/mdrun_mpich*
7fad780
Deji Akingunola 8861b54
%files mpich-libs
d61d4b3
%{_libdir}/mpich/lib/libgromacs_mdrun_mpich*.so.*
1b055a1
Deji Akingunola 8861b54
%files mpich-devel
d61d4b3
%{_libdir}/mpich/lib/libgromacs_mdrun_mpich*.so
6e06a80
6e06a80
%files zsh
6e06a80
%{_bindir}/GMXRC.zsh
6e06a80
6e06a80
%files csh
6e06a80
%{_bindir}/GMXRC.csh
6e06a80
6e06a80
%changelog
Dominik Mierzejewski 3af74f4
* Fri Mar 18 2016 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 2016-0.1.20160318gitbec9c87
Dominik Mierzejewski 3af74f4
- update to git master branch
Dominik Mierzejewski 3af74f4
- disable OpenCL for now (due to pocl FTBFS #1307869)
Dominik Mierzejewski 3af74f4
- use BOOL with all boolean cmake options
Dominik Mierzejewski 598c20b
- enable hwloc support
Dominik Mierzejewski a23d19b
- don't install OpenCL kernels by default (but recommend them)
Dominik Mierzejewski 3af74f4
d198f49
* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 5.1.1-2
d198f49
- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
d198f49
Dominik Mierzejewski d867a57
* Tue Nov 17 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.1.1-1
Dominik Mierzejewski d867a57
- update to 5.1.1
Dominik Mierzejewski d867a57
6d8eab3
* Wed Sep 23 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.1-6
6d8eab3
- don't remove -DNDEBUG from CFLAGS (makes HandlesPermuteModifier test fail
6d8eab3
  randomly)
6b78659
- convert shell variables to rpm macros
dbabc09
- enable OpenCL support (x86 and single precision only)
6d8eab3
8b571f4
* Tue Sep 22 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.1-5
8b571f4
- disable HandlesPermuteModifier test which fails randomly on i686
8b571f4
Orion Poplawski 73cffe4
* Tue Sep 15 2015 Orion Poplawski <orion@cora.nwra.com> - 5.1-4
Orion Poplawski 73cffe4
- Rebuild for openmpi 1.10.0
Orion Poplawski 73cffe4
f065433
* Thu Aug 27 2015 Jonathan Wakely <jwakely@redhat.com> - 5.1-3
f065433
- Rebuilt for Boost 1.59
f065433
a247040
* Wed Aug 19 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.1-2
a247040
- enable NEON SIMD on aarch64
a247040
- fix compilation of VSX code with double precision on ppc64le
a247040
- enable VSX on ppc64le only
a247040
- don't manually output testuite logs upon failure, ctest does that already
a247040
d61d4b3
* Sat Aug 15 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.1-1
d61d4b3
- update to 5.1
d61d4b3
- drop ancient Obsoletes:/Provides:
d61d4b3
- drop Group: tags
d61d4b3
- build mdrun-only MPI binaries again
03eeda2
- simplify SIMD enablement handling
03eeda2
- enable SIMD on ppc64(le)
03eeda2
- no execstack on ppc64 or s390(x), either
03eeda2
- output testsuite logs upon failure
d61d4b3
5403647
* Sat Aug 15 2015 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 5.0.6-6
5403647
- Rebuild for MPI provides
5403647
27be059
* Mon Aug 10 2015 Sandro Mani <manisandro@gmail.com> - 5.0.6-5
27be059
- Rebuild for RPM MPI Requires Provides Change
27be059
Dominik Mierzejewski 17bdcc2
* Thu Aug 06 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.6-4
Dominik Mierzejewski e8db2c9
- fix up dependencies between subpackages
Dominik Mierzejewski e8db2c9
4737573
* Thu Aug 06 2015 Jonathan Wakely <jwakely@redhat.com> 5.0.6-3
4737573
- Rebuilt for Boost 1.58
4737573
06d98d2
* Wed Jul 29 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 5.0.6-2
06d98d2
- Rebuilt for https://fedoraproject.org/wiki/Changes/F23Boost159
06d98d2
b8431f1
* Sun Jul 26 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.6-1
b8431f1
- update to 5.0.6
b8431f1
fafded5
* Wed Jul 22 2015 David Tardon <dtardon@redhat.com> - 5.0.5-4
fafded5
- rebuild for Boost 1.58
fafded5
6cfd9da
* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 5.0.5-3
6cfd9da
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
6cfd9da
2556eed
* Mon Jun 15 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.5-2
2556eed
- obsolete old -common subpackage in -doc so that users don't lose the manual
2556eed
91cb199
* Sat Jun 13 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.5-1
91cb199
- update to 5.0.5
91cb199
- fix path to packaged dssp
91cb199
- drop upstreamed patch
91cb199
- move the large manual into a separate -doc subpackage
91cb199
2055781
* Tue Apr 14 2015 Dominik 'Rathann' Mierzejewski <rpm@greysector.net> - 5.0.4-1
2055781
- update to 5.0.4
2055781
- switch Motif library to original Motif (as it's in Fedora since long)
2055781
- link against new-style atlas library (atlas 3.10.1+)
2055781
- BR: boost-devel
2055781
- csh/zsh completion removed upstream
2055781
- move bash completion into main package
2055781
- separate ngmx and mdrun dropped upstream
2055781
- enable testsuite
2055781
- factorize a lot of build logic
2055781
- drop redundant comments
1803b16
- skip double precision tests on i686 (http://redmine.gromacs.org/issues/1716)
2055781
37f36b1
* Mon Apr 13 2015 Dominik Mierzejewski <rpm@greysector.net> - 4.6.5-6
37f36b1
- rebuilt for changed mpich libraries
37f36b1
9606a70
* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.5-5
9606a70
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
9606a70
c0d315d
* Fri Jun 13 2014 Peter Robinson <pbrobinson@fedoraproject.org> 4.6.5-4
c0d315d
- Fix builds on aarch64/ppc64le
c0d315d
- Modernise spec
c0d315d
- Remove ancient obsoletes
c0d315d
7ef8738
* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.5-3
7ef8738
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
7ef8738
Deji Akingunola 80ae998
* Sat Feb 22 2014 Deji Akingunola <dakingun@gmail.com> - 4.6.5-2
Deji Akingunola 80ae998
- Rebuild for mpich-3.1
Deji Akingunola 80ae998
5e860d3
* Tue Dec 03 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.5-1
5e860d3
- Update to 4.6.5.
5e860d3
1c57466
* Thu Nov 14 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.4-1
1c57466
- Update to 4.6.4.
1c57466
8baab57
* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6.3-3
8baab57
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
8baab57
Deji Akingunola 8861b54
* Sat Jul 20 2013 Deji Akingunola <dakingun@gmail.com> - 4.6.3-2
Deji Akingunola 8861b54
- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0
Deji Akingunola 8861b54
af75594
* Sat Jul 06 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.3-1
af75594
- Update to 4.6.3.
af75594
0aefb59
* Tue Jun 04 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.2-1
0aefb59
- Update to 4.6.2.
0aefb59
dca273c
* Wed Mar 06 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6.1-1
dca273c
- Update to 4.6.1.
dca273c
7743c4e
* Thu Feb 14 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.6-2
7743c4e
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
7743c4e
b377008
* Mon Jan 21 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6-1
b377008
- Update to stable 4.6 release.
b377008
b0ba4b7
* Mon Dec 31 2012 Dan Horák <dan[at]danny.cz> - 4.6-0.2.beta3
b0ba4b7
- fix build on non-x86 arches
b0ba4b7
e48395b
* Mon Dec 24 2012 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.6-0.1.beta3
e48395b
- Update to 4.6 beta 3.
e48395b
45fd3f6
* Fri Nov 02 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-3.1
45fd3f6
- Bump due to MPICH2 update.
45fd3f6
e3c9de4
* Thu Jul 19 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.5.5-3
e3c9de4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
e3c9de4
67267c9
* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.5.5-2
67267c9
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
67267c9
a0c3b5c
* Tue Sep 20 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.5-1
a0c3b5c
- Update to 4.5.5.
a0c3b5c
Deji Akingunola 45d8b09
* Wed Mar 30 2011 Deji Akingunola <dakingun@gmail.com> - 4.5.4-2
Deji Akingunola 45d8b09
- Rebuild for mpich2 soname bump
Deji Akingunola 45d8b09
e1479ef
* Wed Mar 23 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.4-1
e1479ef
- Update to 4.5.4.
e1479ef
5b702d1
* Sun Feb 13 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-4
5b702d1
- Get rid of executable stacks.
afadb85
dd1e266
* Mon Feb 07 2011 Dan Horák <dan[at]danny.cz> - 4.5.3-3
dd1e266
- conditionalize OpenMPI support
dd1e266
- fix build on 64-bit platforms
dd1e266
9c3bc4d
* Mon Dec 20 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-2
9c3bc4d
- Fix rest of BZ #649338.
9c3bc4d
fead7d1
* Thu Nov 18 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.3-1
fead7d1
- Update to 4.5.3.
fead7d1
f35182f
* Fri Nov 05 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-3
f35182f
- Rebuild due to libxml2 soname bump.
f35182f
b830fd1
* Wed Nov 03 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-2
b830fd1
- Make gromacs package obsolete older versions of gromacs package due to the
b830fd1
  branching of libraries.
b830fd1
3de3193
* Mon Nov 01 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.2-1
3de3193
- Update to 4.5.2.
3de3193
7fad780
* Wed Oct 27 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-2
7fad780
- Patch around #644950.
7fad780
- Split libraries in own packages to avoid multilib problems.
7fad780
939be9d
* Sat Oct 09 2010 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.5.1-1
939be9d
- Update to 4.5.1.
939be9d
3c91c48
* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.7-1
3c91c48
- Update to 4.0.7.
3c91c48
cc7c0b6
* Sun Dec 06 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.6-1
cc7c0b6
- Update to 4.0.6.
cc7c0b6
8cb2189
* Fri Dec 04 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-6
8cb2189
- Fix file conflict.
8cb2189
031fcad
* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-5
031fcad
- Put correct MPI devel package requires in place.
031fcad
c315d54
* Tue Dec 01 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-4
c315d54
- Fix obsoletes.
c315d54
1b055a1
* Mon Nov 30 2009 Jussi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-3
1b055a1
- Combine libs with binaries and drop debug packages to avoid explosion of
1b055a1
  number of packages.
e3131b9
- Adopt use of MPI guidelines.
1b055a1
0b7b88a
* Fri Jul 24 2009 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0.5-2
0b7b88a
- Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild
0b7b88a
4fd2f7f
* Fri May 22 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.5-1
4fd2f7f
- Update to 4.0.5.
4fd2f7f
- Change spec %%defines to %%globals.
4fd2f7f
- Add debug subpackages to make debugging of GROMACS possible.
35dce57
ed60a6b
* Tue Feb 17 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.4-1
ed60a6b
- Update to 4.0.4.
ed60a6b
0ff216d
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-4
0ff216d
- Retry fixing gmxdemo.
0ff216d
2d0f49e
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-3
2d0f49e
- Fixed gmxdemo.
2d0f49e
26363c1
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-2
26363c1
- Fix EPEL 4 build.
26363c1
7b3f14a
* Mon Jan 19 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.3-1
7b3f14a
- Update to 4.0.3.
7b3f14a
ad6f154
* Wed Jan 14 2009 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-7
ad6f154
- Update manual to latest version.
ad6f154
- Removed Requires: blas and lapack.
ad6f154
ad6f154
* Mon Nov 10 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.2-6
bb4bd8c
- Update to 4.0.2.
bb4bd8c
ad6f154
* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-5
3f6f449
- Add Requires: blas too.
3f6f449
ad6f154
* Sun Nov 09 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0.1-4
a90b748
- Update to 4.0.1.
a90b748
- Add Requires: lapack and openmpi to prevent yum from pulling atlas and lam
a90b748
instead.
a90b748
ad6f154
* Wed Oct 15 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-3
6e06a80
- Rename also man pages.
6e06a80
ad6f154
* Mon Oct 13 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-2
6e06a80
- Added noreplace to bash completion file.
6e06a80
- Changed double precision mpi binary suffix to _mpi_d.
6e06a80
ad6f154
* Sun Oct 12 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-1
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- Update to Gromacs 4.0.
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- Remove module system and patch file names to begin with g_.
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* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.15.rc3
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- Changed location of binaries.
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- Removed conflict of module file, as the program is binary compatible with older versions.
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* Wed Oct 08 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.14.rc3
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- The gromacs module is loaded automatically and it conflicts with gromacs3.
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* Tue Oct 07 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.13.rc3
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- Renamed module files from %%{name}-%%{version} to %%{name}.
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* Mon Oct 06 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.12.rc3
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- Fix BR to get GROMACS to build in mock for epel-4.
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* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.11.rc3
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- Fix to get GROMACS to build in mock for epel-5.
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* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.10.rc3
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- Implement module system & remove binary renaming.
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- No need for autoreconf anymore.
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- Update to rc3.
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* Sat Oct 04 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.9.rc2
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- Fall back to autoreconf due to binary renaming.
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* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.8.rc2
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- Modified install commands to preserve timestamps.
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* Fri Oct 03 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.7.rc2
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- Even more review fixes.
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- Binaries renamed:
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	highway	->	g_highway
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	luck	->	g_luck
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	sigeps	->	g_sigeps
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	wheel	->	g_wheel
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* Thu Oct 02 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.6.rc2
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- Final review fixes.
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* Wed Oct 01 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.5.rc2
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- Strip down requires by branching tutor to its own package.
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* Tue Sep 30 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.4.rc2
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- Extensive package review fixes.
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- Unclear licenses on some files, filed upstream bug 217.
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  http://bugzilla.gromacs.org/show_bug.cgi?id=217
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* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.3.rc2
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- Move .so files to -devel package.
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- Remove .la files.
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* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.2.rc2
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- Implement out-of-tree-builds.
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- Add --noexecstack to CFLAGS.
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- Remove execstack procedure and prelink from buildreqs.
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- Filed upstream bug 215 to add .note.GNU-stack .
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- Fix incorrect file permission on src/tools/gmx_xpm2ps.c .
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* Mon Sep 29 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.1.rc2
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- Alphabetized buildrequires.
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- Changed gromacs-share to gromacs-common.
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* Fri Sep 26 2008 Jussi Lehtola <jussi.lehtola@iki.fi> - 4.0-0.0.rc2
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- Initial build.