sci-chemistry/gromacs/gromacs-5.0.6.ebuild - platform/external/gentoo/overlays/gentoo - Git at Google

 # Copyright 1999-2015 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 # $Id$

 EAPI=5

 CMAKE_MAKEFILE_GENERATOR="ninja"

 inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo toolchain-funcs

 if [[ $PV = *9999* ]]; then
 	EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
 		https://gerrit.gromacs.org/gromacs.git
 		git://github.com/gromacs/gromacs.git
 		http://repo.or.cz/r/gromacs.git"
 	EGIT_BRANCH="release-5-0"
 	inherit git-r3
 	KEYWORDS=""
 else
 	SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
 		test? ( http://gerrit.gromacs.org/download/regressiontests-${PV}.tar.gz )"
 	KEYWORDS="~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos"
 fi

 ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"

 DESCRIPTION="The ultimate molecular dynamics simulation package"
 HOMEPAGE="http://www.gromacs.org/"

 # see COPYING for details
 # http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
 IUSE="X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"

 CDEPEND="
 	X? (
 		x11-libs/libX11
 		x11-libs/libSM
 		x11-libs/libICE
 		)
 	blas? ( virtual/blas )
 	boost? ( >=dev-libs/boost-1.55 )
 	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
 	fftw? ( sci-libs/fftw:3.0 )
 	lapack? ( virtual/lapack )
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	"
 DEPEND="${CDEPEND}
 	virtual/pkgconfig
 	doc? (
 		app-doc/doxygen
 		dev-texlive/texlive-latex
 		dev-texlive/texlive-latexextra
 		media-gfx/imagemagick
 	)"
 RDEPEND="${CDEPEND}"

 REQUIRED_USE="
 	|| ( single-precision double-precision )
 	cuda? ( single-precision )
 	mkl? ( !blas !fftw !lapack )"

 DOCS=( AUTHORS README )

 if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi

 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
 	use openmp && ! tc-has-openmp && \
 		die "Please switch to an openmp compatible compiler"
 }

 src_unpack() {
 	if [[ ${PV} != *9999 ]]; then
 		default
 	else
 		git-r3_src_unpack
 		if use test; then
 			EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
 			EGIT_BRANCH="master" EGIT_COMMIT="master" \
 			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
 				git-r3_src_unpack
 		fi
 	fi
 }

 src_prepare() {
 	#notes/todos
 	# -on apple: there is framework support

 	cmake-utils_src_prepare

 	use cuda && cuda_src_prepare

 	GMX_DIRS=""
 	use single-precision && GMX_DIRS+=" float"
 	use double-precision && GMX_DIRS+=" double"

 	if use test; then
 		for x in ${GMX_DIRS}; do
 			mkdir -p "${WORKDIR}/${P}_${x}" || die
 			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
 		done
 	fi

 	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
 }

 src_configure() {
 	local mycmakeargs_pre=( ) extra fft_opts=( )

 	#go from slowest to fastest acceleration
 	local acce="None"
 	use cpu_flags_x86_sse2 && acce="SSE2"
 	use cpu_flags_x86_sse4_1 && acce="SSE4.1"
 	use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
 	use cpu_flags_x86_avx && acce="AVX_256"
 	use cpu_flags_x86_avx2 && acce="AVX2_256"

 	#to create man pages, build tree binaries are executed (bug #398437)
 	[[ ${CHOST} = *-darwin* ]] && \
 		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"

 	if use fftw; then
 		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
 	elif use mkl && has_version "=sci-libs/mkl-10*"; then
 		fft_opts=( -DGMX_FFT_LIBRARY=mkl
 			-DMKL_INCLUDE_DIR="${MKLROOT}/include"
 			-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
 		)
 	elif use mkl; then
 		local bits=$(get_libdir)
 		fft_opts=( -DGMX_FFT_LIBRARY=mkl
 			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
 			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
 		)
 	else
 		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
 	fi

 	mycmakeargs_pre+=(
 		"${fft_opts[@]}"
 		$(cmake-utils_use X GMX_X11)
 		$(cmake-utils_use blas GMX_EXTERNAL_BLAS)
 		$(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
 		$(cmake-utils_use openmp GMX_OPENMP)
 		$(cmake-utils_use offensive GMX_COOL_QUOTES)
 		$(cmake-utils_use boost GMX_EXTERNAL_BOOST)
 		$(cmake-utils_use tng GMX_USE_TNG)
 		$(cmake-utils_use doc GMX_BUILD_MANUAL)
 		$(cmake-utils_use make-symlinks GMX_SYMLINK_OLD_BINARY_NAMES)
 		-DGMX_DEFAULT_SUFFIX=off
 		-DGMX_SIMD="$acce"
 		-DGMX_LIB_INSTALL_DIR="$(get_libdir)"
 		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
 		-DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF
 		-DGMX_USE_GCC44_BUG_WORKAROUND=OFF
 		-DBUILD_TESTING=OFF
 		-DGMX_BUILD_UNITTESTS=OFF
 		${extra}
 	)

 	for x in ${GMX_DIRS}; do
 		einfo "Configuring for ${x} precision"
 		local suffix=""
 		#if we build single and double - double is suffixed
 		use double-precision && use single-precision && \
 			[[ ${x} = "double" ]] && suffix="_d"
 		local p
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local cuda=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && \
 			cuda=( -DGMX_GPU=ON )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
 			-DGMX_MPI=OFF
 			$(cmake-utils_use threads GMX_THREAD_MPI)
 			"${cuda[@]}"
 			-DGMX_OPENMM=OFF
 			"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
 			-DGMX_BINARY_SUFFIX="${suffix}"
 			-DGMX_LIBS_SUFFIX="${suffix}"
 			)
 		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
 		[[ ${CHOST} != *-darwin* ]] || \
 		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
 		use mpi || continue
 		einfo "Configuring for ${x} precision with mpi"
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
 			-DGMX_THREAD_MPI=OFF
 			-DGMX_MPI=ON ${cuda}
 			-DGMX_OPENMM=OFF
 			-DGMX_BUILD_MDRUN_ONLY=ON
 			-DBUILD_SHARED_LIBS=OFF
 			-DGMX_BUILD_MANUAL=OFF
 			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
 			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
 			)
 		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure
 		[[ ${CHOST} != *-darwin* ]] || \
 		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
 	done
 }

 src_compile() {
 	for x in ${GMX_DIRS}; do
 		einfo "Compiling for ${x} precision"
 		BUILD_DIR="${WORKDIR}/${P}_${x}"\
 			cmake-utils_src_compile
 		# generate bash completion, not 100% necessary for
 		# rel ebuilds as bundled
 		BUILD_DIR="${WORKDIR}/${P}_${x}"\
 			cmake-utils_src_compile completion
 		# not 100% necessary for rel ebuilds as available from website
 		if use doc; then
 			BUILD_DIR="${WORKDIR}/${P}_${x}"\
 				cmake-utils_src_compile manual
 		fi
 		use mpi || continue
 		einfo "Compiling for ${x} precision with mpi"
 		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
 			cmake-utils_src_compile
 	done
 }

 src_test() {
 	for x in ${GMX_DIRS}; do
 		BUILD_DIR="${WORKDIR}/${P}_${x}"\
 			cmake-utils_src_make check
 	done
 }

 src_install() {
 	for x in ${GMX_DIRS}; do
 		BUILD_DIR="${WORKDIR}/${P}_${x}" \
 			cmake-utils_src_install
 		if use doc; then
 			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
 		fi
 		#release ebuild does this automatically
 		if [[ $PV = *9999* ]]; then
 			cp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash "${ED}/usr/bin" || die
 			echo "complete -o nospace -F _gmx_compl gmx" > "${ED}/usr/bin/gmx-completion-gmx.bash" || die
 		fi
 		use mpi || continue
 		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
 			cmake-utils_src_install
 	done

 	if use tng; then
 		insinto /usr/include/tng
 		doins src/external/tng_io/include/tng/*h
 	fi
 	# drop unneeded stuff
 	rm "${ED}"usr/bin/GMXRC* || die
 	#concatenate all gmx-completion*, starting with gmx-completion.bash (fct defs)
 	#little hacckery as some gmx-completion* newlines ,so cat won't work
 	for x in "${ED}"usr/bin/gmx-completion{,?*}.bash ; do
 		echo $(<${x})
 	done > "${T}"/gmx-bashcomp || die
 	newbashcomp "${T}"/gmx-bashcomp gmx
 	bashcomp_alias gmx mdrun
 	rm "${ED}"usr/bin/gmx-completion{,?*}.bash || die
 	if use double-precision && use single-precision; then
 		bashcomp_alias gmx gmx_d
 		bashcomp_alias gmx mdrun_d
 	fi
 	readme.gentoo_create_doc
 }

 pkg_postinst() {
 	einfo
 	einfo  "Please read and cite:"
 	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
 	einfo  "http://dx.doi.org/10.1021/ct700301q"
 	einfo
 	readme.gentoo_print_elog
 }
	# Copyright 1999-2015 Gentoo Foundation
	# Distributed under the terms of the GNU General Public License v2
	# $Id$

	EAPI=5

	CMAKE_MAKEFILE_GENERATOR="ninja"

	inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo toolchain-funcs

	if [[ $PV = 9999 ]]; then
	EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
	https://gerrit.gromacs.org/gromacs.git
	git://github.com/gromacs/gromacs.git
	http://repo.or.cz/r/gromacs.git"
	EGIT_BRANCH="release-5-0"
	inherit git-r3
	KEYWORDS=""
	else
	SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
	test? ( http://gerrit.gromacs.org/download/regressiontests-${PV}.tar.gz )"
	KEYWORDS="~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos"
	fi

	ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"

	DESCRIPTION="The ultimate molecular dynamics simulation package"
	HOMEPAGE="http://www.gromacs.org/"

	# see COPYING for details
	# http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
	# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
	LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
	SLOT="0/${PV}"
	IUSE="X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"

	CDEPEND="
	X? (
	x11-libs/libX11
	x11-libs/libSM
	x11-libs/libICE
	)
	blas? ( virtual/blas )
	boost? ( >=dev-libs/boost-1.55 )
	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
	fftw? ( sci-libs/fftw:3.0 )
	lapack? ( virtual/lapack )
	mkl? ( sci-libs/mkl )
	mpi? ( virtual/mpi )
	"
	DEPEND="${CDEPEND}
	virtual/pkgconfig
	doc? (
	app-doc/doxygen
	dev-texlive/texlive-latex
	dev-texlive/texlive-latexextra
	media-gfx/imagemagick
	)"
	RDEPEND="${CDEPEND}"

	REQUIRED_USE="
	\|\| ( single-precision double-precision )
	cuda? ( single-precision )
	mkl? ( !blas !fftw !lapack )"

	DOCS=( AUTHORS README )

	if [[ ${PV} != *9999 ]]; then
	S="${WORKDIR}/${PN}-${PV/_/-}"
	fi

	pkg_pretend() {
	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
	use openmp && ! tc-has-openmp && \
	die "Please switch to an openmp compatible compiler"
	}

	src_unpack() {
	if [[ ${PV} != *9999 ]]; then
	default
	else
	git-r3_src_unpack
	if use test; then
	EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
	EGIT_BRANCH="master" EGIT_COMMIT="master" \
	EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
	git-r3_src_unpack
	fi
	fi
	}

	src_prepare() {
	#notes/todos
	# -on apple: there is framework support

	cmake-utils_src_prepare

	use cuda && cuda_src_prepare

	GMX_DIRS=""
	use single-precision && GMX_DIRS+=" float"
	use double-precision && GMX_DIRS+=" double"

	if use test; then
	for x in ${GMX_DIRS}; do
	mkdir -p "${WORKDIR}/${P}_${x}" \|\| die
	cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" \|\| die
	done
	fi

	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
	}

	src_configure() {
	local mycmakeargs_pre=( ) extra fft_opts=( )

	#go from slowest to fastest acceleration
	local acce="None"
	use cpu_flags_x86_sse2 && acce="SSE2"
	use cpu_flags_x86_sse4_1 && acce="SSE4.1"
	use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
	use cpu_flags_x86_avx && acce="AVX_256"
	use cpu_flags_x86_avx2 && acce="AVX2_256"

	#to create man pages, build tree binaries are executed (bug #398437)
	[[ ${CHOST} = -darwin ]] && \
	extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"

	if use fftw; then
	fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
	elif use mkl && has_version "=sci-libs/mkl-10*"; then
	fft_opts=( -DGMX_FFT_LIBRARY=mkl
	-DMKL_INCLUDE_DIR="${MKLROOT}/include"
	-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib//libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib//libiomp*.so)"
	)
	elif use mkl; then
	local bits=$(get_libdir)
	fft_opts=( -DGMX_FFT_LIBRARY=mkl
	-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
	-DMKL_LIBRARIES="$(echo /opt/intel//mkl/lib/${bits/lib}/libmkl_rt.so)"
	)
	else
	fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
	fi

	mycmakeargs_pre+=(
	"${fft_opts[@]}"
	$(cmake-utils_use X GMX_X11)
	$(cmake-utils_use blas GMX_EXTERNAL_BLAS)
	$(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
	$(cmake-utils_use openmp GMX_OPENMP)
	$(cmake-utils_use offensive GMX_COOL_QUOTES)
	$(cmake-utils_use boost GMX_EXTERNAL_BOOST)
	$(cmake-utils_use tng GMX_USE_TNG)
	$(cmake-utils_use doc GMX_BUILD_MANUAL)
	$(cmake-utils_use make-symlinks GMX_SYMLINK_OLD_BINARY_NAMES)
	-DGMX_DEFAULT_SUFFIX=off
	-DGMX_SIMD="$acce"
	-DGMX_LIB_INSTALL_DIR="$(get_libdir)"
	-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
	-DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF
	-DGMX_USE_GCC44_BUG_WORKAROUND=OFF
	-DBUILD_TESTING=OFF
	-DGMX_BUILD_UNITTESTS=OFF
	${extra}
	)

	for x in ${GMX_DIRS}; do
	einfo "Configuring for ${x} precision"
	local suffix=""
	#if we build single and double - double is suffixed
	use double-precision && use single-precision && \
	[[ ${x} = "double" ]] && suffix="_d"
	local p
	[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" \|\| p="-DGMX_DOUBLE=OFF"
	local cuda=( "-DGMX_GPU=OFF" )
	[[ ${x} = "float" ]] && use cuda && \
	cuda=( -DGMX_GPU=ON )
	mycmakeargs=(
	${mycmakeargs_pre[@]} ${p}
	-DGMX_MPI=OFF
	$(cmake-utils_use threads GMX_THREAD_MPI)
	"${cuda[@]}"
	-DGMX_OPENMM=OFF
	"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
	-DGMX_BINARY_SUFFIX="${suffix}"
	-DGMX_LIBS_SUFFIX="${suffix}"
	)
	BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
	[[ ${CHOST} != -darwin ]] \|\| \
	sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" \|\| die
	use mpi \|\| continue
	einfo "Configuring for ${x} precision with mpi"
	mycmakeargs=(
	${mycmakeargs_pre[@]} ${p}
	-DGMX_THREAD_MPI=OFF
	-DGMX_MPI=ON ${cuda}
	-DGMX_OPENMM=OFF
	-DGMX_BUILD_MDRUN_ONLY=ON
	-DBUILD_SHARED_LIBS=OFF
	-DGMX_BUILD_MANUAL=OFF
	-DGMX_BINARY_SUFFIX="_mpi${suffix}"
	-DGMX_LIBS_SUFFIX="_mpi${suffix}"
	)
	BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure
	[[ ${CHOST} != -darwin ]] \|\| \
	sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" \|\| die
	done
	}

	src_compile() {
	for x in ${GMX_DIRS}; do
	einfo "Compiling for ${x} precision"
	BUILD_DIR="${WORKDIR}/${P}_${x}"\
	cmake-utils_src_compile
	# generate bash completion, not 100% necessary for
	# rel ebuilds as bundled
	BUILD_DIR="${WORKDIR}/${P}_${x}"\
	cmake-utils_src_compile completion
	# not 100% necessary for rel ebuilds as available from website
	if use doc; then
	BUILD_DIR="${WORKDIR}/${P}_${x}"\
	cmake-utils_src_compile manual
	fi
	use mpi \|\| continue
	einfo "Compiling for ${x} precision with mpi"
	BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
	cmake-utils_src_compile
	done
	}

	src_test() {
	for x in ${GMX_DIRS}; do
	BUILD_DIR="${WORKDIR}/${P}_${x}"\
	cmake-utils_src_make check
	done
	}

	src_install() {
	for x in ${GMX_DIRS}; do
	BUILD_DIR="${WORKDIR}/${P}_${x}" \
	cmake-utils_src_install
	if use doc; then
	newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
	fi
	#release ebuild does this automatically
	if [[ $PV = 9999 ]]; then
	cp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash "${ED}/usr/bin" \|\| die
	echo "complete -o nospace -F _gmx_compl gmx" > "${ED}/usr/bin/gmx-completion-gmx.bash" \|\| die
	fi
	use mpi \|\| continue
	BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
	cmake-utils_src_install
	done

	if use tng; then
	insinto /usr/include/tng
	doins src/external/tng_io/include/tng/*h
	fi
	# drop unneeded stuff
	rm "${ED}"usr/bin/GMXRC* \|\| die
	#concatenate all gmx-completion*, starting with gmx-completion.bash (fct defs)
	#little hacckery as some gmx-completion* newlines ,so cat won't work
	for x in "${ED}"usr/bin/gmx-completion{,?*}.bash ; do
	echo $(<${x})
	done > "${T}"/gmx-bashcomp \|\| die
	newbashcomp "${T}"/gmx-bashcomp gmx
	bashcomp_alias gmx mdrun
	rm "${ED}"usr/bin/gmx-completion{,?*}.bash \|\| die
	if use double-precision && use single-precision; then
	bashcomp_alias gmx gmx_d
	bashcomp_alias gmx mdrun_d
	fi
	readme.gentoo_create_doc
	}

	pkg_postinst() {
	einfo
	einfo "Please read and cite:"
	einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
	einfo "http://dx.doi.org/10.1021/ct700301q"
	einfo
	readme.gentoo_print_elog
	}