# ChangeLog for sci-chemistry/gromacs
# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.102 2012/01/06 02:16:45 ottxor Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.103 2012/01/06 02:21:02 ottxor Exp $
+
+ 06 Jan 2012; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.5.4-r2.ebuild,
+ -gromacs-4.5.5.ebuild:
+ remove obsolete
06 Jan 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.5-r1.ebuild:
keyword ~x86-macos
DIST gromacs-4.5.5.tar.gz 10398178 RMD160 a3d40c3ac6ec9ee3e4607bd35afca1dd4715154e SHA1 ce4b4f9a0453dd2ffea72f28ea0bc7bb7a72f479 SHA256 e0605e4810b0d552a8761fef5540c545beeaf85893f4a6e21df9905a33f871ba
DIST gromacs-manual-4.5.4.pdf 2463242 RMD160 309a1d9bc5f4821076d53f668c36f1c6bfc1714f SHA1 58c0261308212af29fa0c4f4a6d1b81da6d84766 SHA256 dc14504a7072b61e7aa576c48f04df03356824f3a9d9e744dfaf51529ab46252
EBUILD gromacs-4.5.4-r1.ebuild 8120 RMD160 111791f7aff880a5622e622e41cd7a10efeb3a89 SHA1 84e6a5e0a57a8eabace6a35b7ce271f355721d37 SHA256 a26cacd6a0b51ea14ddfe10758afda7719f194c5562b05fa0f4ca18a445277c6
-EBUILD gromacs-4.5.4-r2.ebuild 7743 RMD160 611705b9c01b331991d60736cd8d53592bc94024 SHA1 f3f2d63cfe0178d2aee329429e65dcfa7c1c8683 SHA256 cd77028e836682a9f01319db5d4a57fc3b167295b1f45b4ce29f8f9355f403c8
EBUILD gromacs-4.5.5-r1.ebuild 7954 RMD160 ca8938eeccd189ab2f6798e1b1bb95ceac7bb515 SHA1 ff668e45c0746176f079469268092effb83175bb SHA256 fba66413e86c91008f8b1fe0ed67414d7423958833144970a86514eaa56a7ae2
-EBUILD gromacs-4.5.5.ebuild 7738 RMD160 69ff972202f5e921bdaa02375592f3ade9854d57 SHA1 be04c2efb384893a08c17bcd93ca19d489c1572a SHA256 c25c49db5d22cbb6be6a2719e71f4714b93318b17a1c150986cd39e2ebe46a25
-MISC ChangeLog 17538 RMD160 1af495f42690219b69b6f88b4ef0f2944541a8f5 SHA1 a0d2197621ae00941e2217a5368ed8edc5f78714 SHA256 0ff1ab5e4d615168611adb3d315301ddfa3edd7c50d5f2b70bed5ae47778b018
+MISC ChangeLog 17662 RMD160 2cabf90404e0ce7e6bfea003af64b9cbeb41f73e SHA1 e9218812d7afc0105eafed9de1274a31e5bffa68 SHA256 e23ef5e6d3a82f1d41ebcc190ee0e4fa40f14d29ea4a1bbe945e167265889ffa
MISC metadata.xml 516 RMD160 64f12e7dea05c39ad349ad44408cdaa787e9129f SHA1 9eeff9fd2cdc813796f2b5f605fd3ed9e559e3a6 SHA256 25d77da0c4b789ade2778652a4fbea6aff17ce177664ce1750684b636eebbc61
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+++ /dev/null
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-4.5.4-r2.ebuild,v 1.8 2011/09/10 14:47:53 ottxor Exp $
-
-EAPI="4"
-
-TEST_PV="4.0.4"
-MANUAL_PV="4.5.4"
-
-#to find external blas/lapack
-CMAKE_MIN_VERSION="2.8.5-r2"
-
-inherit bash-completion-r1 cmake-utils eutils fortran-2 multilib toolchain-funcs
-
-if [ "${PV%9999}" != "${PV}" ]; then
- EGIT_REPO_URI="git://git.gromacs.org/gromacs"
- EGIT_BRANCH="release-4-5-patches"
- inherit git-2
-else
- SRC_URI="${SRC_URI} ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
-fi
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-SRC_URI="${SRC_URI}
- http://dev.gentoo.org/~alexxy/gromacs/0001-Make-stack-non-executable-for-GAS-assembly.patch.gz
- http://dev.gentoo.org/~alexxy/gromacs/0002-Make-stack-non-executable-for-ATT-assembly.patch.gz
- doc? ( ftp://ftp.gromacs.org/pub/manual/manual-${MANUAL_PV}.pdf -> gromacs-manual-${MANUAL_PV}.pdf )
- test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${TEST_PV}.tgz )"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux"
-IUSE="X altivec blas doc -double-precision +fftw fkernels gsl lapack
-mpi +single-precision sse2 test +threads xml zsh-completion"
-REQUIRED_USE="fkernels? ( !threads )"
-
-CDEPEND="
- X? (
- x11-libs/libX11
- x11-libs/libSM
- x11-libs/libICE
- )
- blas? ( virtual/blas )
- fftw? ( sci-libs/fftw:3.0 )
- fkernels? ( virtual/fortran )
- gsl? ( sci-libs/gsl )
- lapack? ( virtual/lapack )
- mpi? ( virtual/mpi )
- xml? ( dev-libs/libxml2:2 )"
-DEPEND="${CDEPEND}
- dev-util/pkgconfig"
-RDEPEND="${CDEPEND}
- app-shells/tcsh"
-
-RESTRICT="test"
-
-pkg_setup() {
- use fkernels && fortran-2_pkg_setup
-}
-
-src_prepare() {
- #add user patches from /etc/portage/patches/sci-chemistry/gromacs
- epatch_user
-
- if use mpi && use threads; then
- elog "mdrun uses only threads OR mpi, and gromacs favours the"
- elog "use of mpi over threads, so a mpi-version of mdrun will"
- elog "be compiled. If you want to run mdrun on shared memory"
- elog "machines only, you can safely disable mpi"
- fi
-
- # Add patches for non-exec stack
- epatch "${WORKDIR}/0001-Make-stack-non-executable-for-GAS-assembly.patch"
- epatch "${WORKDIR}/0002-Make-stack-non-executable-for-ATT-assembly.patch"
-
- GMX_DIRS=""
- use single-precision && GMX_DIRS+=" float"
- use double-precision && GMX_DIRS+=" double"
- #if neither single-precision nor double-precision is enabled
- #build at least default (single)
- [ -z "$GMX_DIRS" ] && GMX_DIRS+=" float"
-
- for x in ${GMX_DIRS}; do
- mkdir -p "${WORKDIR}/${P}_${x}" || die
- use test && cp -r "${WORKDIR}"/gmxtest "${WORKDIR}/${P}_${x}"
- done
-}
-
-src_configure() {
- local mycmakeargs_pre=( )
- #from gromacs configure
- if use fftw; then
- mycmakeargs_pre+=("-DGMX_FFT_LIBRARY=fftw3")
- else
- mycmakeargs_pre+=("-DGMX_FFT_LIBRARY=fftpack")
- ewarn "WARNING: The built-in FFTPACK routines are slow."
- ewarn "Are you sure you don\'t want to use FFTW?"
- ewarn "It is free and much faster..."
- fi
-
- if [[ $(gcc-version) == "4.1" ]]; then
- eerror "gcc 4.1 is not supported by gromacs"
- eerror "please run test suite"
- die
- fi
-
- #note for gentoo-PREFIX on apple: use --enable-apple-64bit
-
- #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster
- if use fkernels; then
- ewarn "Fortran kernels are usually not faster than C kernels and assembly"
- ewarn "I hope, you know what are you doing..."
- fi
-
- if use double-precision ; then
- #from gromacs manual
- elog
- elog "For most simulations single precision is accurate enough. In some"
- elog "cases double precision is required to get reasonable results:"
- elog
- elog "-normal mode analysis, for the conjugate gradient or l-bfgs minimization"
- elog " and the calculation and diagonalization of the Hessian "
- elog "-calculation of the constraint force between two large groups of atoms"
- elog "-energy conservation: this can only be done without temperature coupling and"
- elog " without cutoffs"
- elog
- fi
-
- if use mpi ; then
- elog "You have enabled mpi, only mdrun will make use of mpi, that is why"
- elog "we configure/compile gromacs twice (with and without mpi) and only"
- elog "install mdrun with mpi support. In addtion you will get libgmx and"
- elog "libmd with and without mpi support."
- fi
-
- #go from slowest to fasterest acceleration
- local acce="none"
- use fkernels && acce="fortran"
- use altivec && acce="altivec"
- use ia64 && acce="ia64"
- use sse2 && acce="sse"
-
- mycmakeargs_pre+=(
- $(cmake-utils_use X GMX_X11)
- $(cmake-utils_use blas GMX_EXTERNAL_BLAS)
- $(cmake-utils_use gsl GMX_GSL)
- $(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
- $(cmake-utils_use threads GMX_THREADS)
- $(cmake-utils_use xml GMX_XML)
- -DGMX_DEFAULT_SUFFIX=off
- -DGMX_ACCELERATION="$acce"
- -DLIB="$(get_libdir)"
- )
-
- 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"
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF
- -DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" )
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=ON
- -DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" )
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" cmake-utils_src_configure
- done
-}
-
-src_compile() {
- for x in ${GMX_DIRS}; do
- einfo "Compiling for ${x} precision"
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_compile
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake-utils_src_compile mdrun
- done
-}
-
-src_test() {
- for x in ${GMX_DIRS}; do
- local oldpath="${PATH}"
- export PATH="${WORKDIR}/${P}_${x}/src/kernel:${S}-{x}/src/tools:${PATH}"
- cd "${WORKDIR}/${P}_${x}"
- emake -j1 tests || die "${x} Precision test failed"
- export PATH="${oldpath}"
- done
-}
-
-src_install() {
- for x in ${GMX_DIRS}; do
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" \
- cmake-utils_src_install
- use mpi || continue
- #cmake-utils_src_install does not support args
- #using cmake-utils_src_compile instead
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- cmake-utils_src_make install-mdrun DESTDIR="${D}"
- done
-
- sed -n -e '/^GMXBIN/,/^GMXDATA/p' "${ED}"/usr/bin/GMXRC.bash > "${T}/80gromacs"
- echo "VMD_PLUGIN_PATH=${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" >> "${T}/80gromacs"
-
- doenvd "${T}/80gromacs"
- rm -f "${ED}"/usr/bin/GMXRC*
-
- newbashcomp "${ED}"/usr/bin/completion.bash ${PN}
- if use zsh-completion ; then
- insinto /usr/share/zsh/site-functions
- newins "${ED}"/usr/bin/completion.zsh _${PN}
- fi
- rm -f "${ED}"/usr/bin/completion.*
-
- # Fix typos in a couple of files.
- sed -e "s:+0f:-f:" -i "${ED}"usr/share/gromacs/tutor/gmxdemo/demo \
- || die "Failed to fixup demo script."
-
- cd "${S}"
- dodoc AUTHORS INSTALL* README*
- if use doc; then
- newdoc "${DISTDIR}/gromacs-manual-${MANUAL_PV}.pdf" "manual-${MANUAL_PV}.pdf"
- dohtml -r "${ED}usr/share/gromacs/html/"
- fi
- rm -rf "${ED}usr/share/gromacs/html/"
-}
-
-pkg_postinst() {
- env-update && source /etc/profile
- 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
- einfo $(g_luck)
- einfo "For more Gromacs cool quotes (gcq) add g_luck to your .bashrc"
- einfo
- elog "Gromacs can use sci-chemistry/vmd to read additional file formats"
-}
+++ /dev/null
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-4.5.5.ebuild,v 1.4 2011/12/14 16:45:32 ago Exp $
-
-EAPI="4"
-
-TEST_PV="4.0.4"
-MANUAL_PV="4.5.4"
-
-#to find external blas/lapack
-CMAKE_MIN_VERSION="2.8.5-r2"
-
-inherit bash-completion-r1 cmake-utils eutils fortran-2 multilib toolchain-funcs
-
-if [ "${PV%9999}" != "${PV}" ]; then
- EGIT_REPO_URI="git://git.gromacs.org/gromacs"
- EGIT_BRANCH="release-4-5-patches"
- inherit git-2
-else
- SRC_URI="${SRC_URI} ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
-fi
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-SRC_URI="${SRC_URI}
- http://dev.gentoo.org/~alexxy/gromacs/0001-Make-stack-non-executable-for-GAS-assembly.patch.gz
- http://dev.gentoo.org/~alexxy/gromacs/0002-Make-stack-non-executable-for-ATT-assembly.patch.gz
- doc? ( ftp://ftp.gromacs.org/pub/manual/manual-${MANUAL_PV}.pdf -> gromacs-manual-${MANUAL_PV}.pdf )
- test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${TEST_PV}.tgz )"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~alpha amd64 ~ppc64 ~sparc x86 ~amd64-linux ~x86-linux"
-IUSE="X altivec blas doc -double-precision +fftw fkernels gsl lapack
-mpi +single-precision sse2 test +threads xml zsh-completion"
-REQUIRED_USE="fkernels? ( !threads )"
-
-CDEPEND="
- X? (
- x11-libs/libX11
- x11-libs/libSM
- x11-libs/libICE
- )
- blas? ( virtual/blas )
- fftw? ( sci-libs/fftw:3.0 )
- fkernels? ( virtual/fortran )
- gsl? ( sci-libs/gsl )
- lapack? ( virtual/lapack )
- mpi? ( virtual/mpi )
- xml? ( dev-libs/libxml2:2 )"
-DEPEND="${CDEPEND}
- dev-util/pkgconfig"
-RDEPEND="${CDEPEND}
- app-shells/tcsh"
-
-RESTRICT="test"
-
-pkg_setup() {
- use fkernels && fortran-2_pkg_setup
-}
-
-src_prepare() {
- #add user patches from /etc/portage/patches/sci-chemistry/gromacs
- epatch_user
-
- if use mpi && use threads; then
- elog "mdrun uses only threads OR mpi, and gromacs favours the"
- elog "use of mpi over threads, so a mpi-version of mdrun will"
- elog "be compiled. If you want to run mdrun on shared memory"
- elog "machines only, you can safely disable mpi"
- fi
-
- # Add patches for non-exec stack
- epatch "${WORKDIR}/0001-Make-stack-non-executable-for-GAS-assembly.patch"
- epatch "${WORKDIR}/0002-Make-stack-non-executable-for-ATT-assembly.patch"
-
- GMX_DIRS=""
- use single-precision && GMX_DIRS+=" float"
- use double-precision && GMX_DIRS+=" double"
- #if neither single-precision nor double-precision is enabled
- #build at least default (single)
- [ -z "$GMX_DIRS" ] && GMX_DIRS+=" float"
-
- for x in ${GMX_DIRS}; do
- mkdir -p "${WORKDIR}/${P}_${x}" || die
- use test && cp -r "${WORKDIR}"/gmxtest "${WORKDIR}/${P}_${x}"
- done
-}
-
-src_configure() {
- local mycmakeargs_pre=( )
- #from gromacs configure
- if use fftw; then
- mycmakeargs_pre+=("-DGMX_FFT_LIBRARY=fftw3")
- else
- mycmakeargs_pre+=("-DGMX_FFT_LIBRARY=fftpack")
- ewarn "WARNING: The built-in FFTPACK routines are slow."
- ewarn "Are you sure you don\'t want to use FFTW?"
- ewarn "It is free and much faster..."
- fi
-
- if [[ $(gcc-version) == "4.1" ]]; then
- eerror "gcc 4.1 is not supported by gromacs"
- eerror "please run test suite"
- die
- fi
-
- #note for gentoo-PREFIX on apple: use --enable-apple-64bit
-
- #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster
- if use fkernels; then
- ewarn "Fortran kernels are usually not faster than C kernels and assembly"
- ewarn "I hope, you know what are you doing..."
- fi
-
- if use double-precision ; then
- #from gromacs manual
- elog
- elog "For most simulations single precision is accurate enough. In some"
- elog "cases double precision is required to get reasonable results:"
- elog
- elog "-normal mode analysis, for the conjugate gradient or l-bfgs minimization"
- elog " and the calculation and diagonalization of the Hessian "
- elog "-calculation of the constraint force between two large groups of atoms"
- elog "-energy conservation: this can only be done without temperature coupling and"
- elog " without cutoffs"
- elog
- fi
-
- if use mpi ; then
- elog "You have enabled mpi, only mdrun will make use of mpi, that is why"
- elog "we configure/compile gromacs twice (with and without mpi) and only"
- elog "install mdrun with mpi support. In addtion you will get libgmx and"
- elog "libmd with and without mpi support."
- fi
-
- #go from slowest to fasterest acceleration
- local acce="none"
- use fkernels && acce="fortran"
- use altivec && acce="altivec"
- use ia64 && acce="ia64"
- use sse2 && acce="sse"
-
- mycmakeargs_pre+=(
- $(cmake-utils_use X GMX_X11)
- $(cmake-utils_use blas GMX_EXTERNAL_BLAS)
- $(cmake-utils_use gsl GMX_GSL)
- $(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
- $(cmake-utils_use threads GMX_THREADS)
- $(cmake-utils_use xml GMX_XML)
- -DGMX_DEFAULT_SUFFIX=off
- -DGMX_ACCELERATION="$acce"
- -DGMXLIB="$(get_libdir)"
- )
-
- 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"
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF
- -DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" )
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=ON
- -DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" )
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" cmake-utils_src_configure
- done
-}
-
-src_compile() {
- for x in ${GMX_DIRS}; do
- einfo "Compiling for ${x} precision"
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_compile
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake-utils_src_compile mdrun
- done
-}
-
-src_test() {
- for x in ${GMX_DIRS}; do
- local oldpath="${PATH}"
- export PATH="${WORKDIR}/${P}_${x}/src/kernel:${S}-{x}/src/tools:${PATH}"
- cd "${WORKDIR}/${P}_${x}"
- emake -j1 tests || die "${x} Precision test failed"
- export PATH="${oldpath}"
- done
-}
-
-src_install() {
- for x in ${GMX_DIRS}; do
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" \
- cmake-utils_src_install
- use mpi || continue
- #cmake-utils_src_install does not support args
- #using cmake-utils_src_compile instead
- CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- cmake-utils_src_make install-mdrun DESTDIR="${D}"
- done
-
- sed -n -e '/^GMXBIN/,/^GMXDATA/p' "${ED}"/usr/bin/GMXRC.bash > "${T}/80gromacs"
- echo "VMD_PLUGIN_PATH=${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" >> "${T}/80gromacs"
-
- doenvd "${T}/80gromacs"
- rm -f "${ED}"/usr/bin/GMXRC*
-
- newbashcomp "${ED}"/usr/bin/completion.bash ${PN}
- if use zsh-completion ; then
- insinto /usr/share/zsh/site-functions
- newins "${ED}"/usr/bin/completion.zsh _${PN}
- fi
- rm -f "${ED}"/usr/bin/completion.*
-
- # Fix typos in a couple of files.
- sed -e "s:+0f:-f:" -i "${ED}"usr/share/gromacs/tutor/gmxdemo/demo \
- || die "Failed to fixup demo script."
-
- cd "${S}"
- dodoc AUTHORS INSTALL* README*
- if use doc; then
- newdoc "${DISTDIR}/gromacs-manual-${MANUAL_PV}.pdf" "manual-${MANUAL_PV}.pdf"
- dohtml -r "${ED}usr/share/gromacs/html/"
- fi
- rm -rf "${ED}usr/share/gromacs/html/"
-}
-
-pkg_postinst() {
- env-update && source /etc/profile
- 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
- einfo $(g_luck)
- einfo "For more Gromacs cool quotes (gcq) add g_luck to your .bashrc"
- einfo
- elog "Gromacs can use sci-chemistry/vmd to read additional file formats"
-}
projects / gentoo.git / commitdiff