diff options
| -rw-r--r-- | sci-chemistry/gromacs/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/Manifest | 13 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-4.5.9999.ebuild | 260 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-4.5_beta1.ebuild | 260 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-9999.ebuild | 7 |
5 files changed, 542 insertions, 5 deletions
diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog index 7726449b3..b760e3869 100644 --- a/sci-chemistry/gromacs/ChangeLog +++ b/sci-chemistry/gromacs/ChangeLog @@ -2,6 +2,13 @@ # Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*gromacs-4.5.9999 (31 Jul 2010) +*gromacs-4.5_beta1 (31 Jul 2010) + + 31 Jul 2010; Christoph Junghans <kleiner_otti@gmx.de> + +gromacs-4.5_beta1.ebuild, +gromacs-4.5.9999.ebuild, gromacs-9999.ebuild: + Version bump + 24 Jul 2010; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild: ffamber officialy shipped with gromacs from now on diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest index 8e5c23b01..53a31c9b2 100644 --- a/sci-chemistry/gromacs/Manifest +++ b/sci-chemistry/gromacs/Manifest @@ -3,15 +3,18 @@ Hash: SHA1 DIST ffamber_v4.0-doc.tar.gz 7915520 RMD160 aeadb18bd88bcd9e6fc45af22af15c51e32c66a3 SHA1 8d4969fa7eec660b41f769874be9698980b49ed0 SHA256 0b3395570dfe9bf808a297fcb120e1f525f38a91791fbafe6e444d542d7754aa DIST gmxtest-4.0.4.tgz 14845017 RMD160 c7c583415438bdef4c9996da9064254e9460cf16 SHA1 998179aa2bfbc4f80514f10ed774762f85c854c3 SHA256 6a7f787f4bb7cbecb688115ff0854a5ffd2ef33487d7bce4b031e63848b6f361 +DIST gromacs-4.5-beta1.tar.gz 10210642 RMD160 4fa0788e253f453a6d18fd711b7f3f154faae7d6 SHA1 96c358837d23e09330ffa91db90b3e44df5874e7 SHA256 bee3f72f541ae2a834a4f95c3a2a38c85264c438e6f35c3493b9ca13cf8d71d0 DIST manual-4.0.pdf 2135100 RMD160 b963642f8e1433f11328c3d0c4b1645c9de506da SHA1 8ae951ee15b2a7dc626331fce36511bc8766144c SHA256 646f810477eee2d710de6019c52056550413d0ba77baf9680195c835ddafe80a EBUILD gromacs-4.0.9999.ebuild 9240 RMD160 8d6f31dcde6297f7d06f410b5d9ee5c321cf3824 SHA1 7ecc1f13330ef172b23a0b36f9047fa38451fc3d SHA256 ed0c4fe69bfa803cb73be3d14a73c6affaa8e175e5b58405dc8f9fa706546eee -EBUILD gromacs-9999.ebuild 7119 RMD160 06ffdd882fce711e9c3d170d5880993ec62d643f SHA1 83748e3e65eae35a9d9a763444bce097a9b4e9f1 SHA256 6d75d252800b4ab6aea4e2c82b52378a17a66f898d9222b86aa3d687966d67d0 -MISC ChangeLog 4834 RMD160 f8297200737f6b7dd99104d683d671333e52bf4e SHA1 09c76f712a052115f22a38769ac745b775662bce SHA256 de84d0da3b17eae88b6d527ea05b59f686029ff36004528fc9dbfc0ef2923913 +EBUILD gromacs-4.5.9999.ebuild 7415 RMD160 3be5912a28339b0e5743bcd45d0f298955bf5349 SHA1 96799c16a0fbe9df646a107b11e4dec7bb08a214 SHA256 a7c48101f1357c247ca58ecf9a992732b74a5a264e3a3b4c83cf8e143c2a7f09 +EBUILD gromacs-4.5_beta1.ebuild 7407 RMD160 673333dfb5f2013aaade53045f527a4496f73a41 SHA1 161d022a6ba07657185d1fbd81992fe86f8358da SHA256 67eb32a00785db61c6cd568262b40315d1219759376de28144c7246874f0dbb5 +EBUILD gromacs-9999.ebuild 7402 RMD160 ea321f036ded9bd3833fb38d5e286d15151a3b58 SHA1 6fd9a8c4d1252bee8829bdfc84d539f2afb635f3 SHA256 73e44da1ada4e68b566b1a30f1c9ebd6936c0d3adb874f4693dcaed44f1fa9e9 +MISC ChangeLog 5048 RMD160 840395e6185ac71b83baf769d56e8f076a319477 SHA1 7e2dcbbf51adf45d1ba9700678058adca9f43d0d SHA256 aff9243accf69117eb85dbd45c1fafd4e0381b07ff297e968de370d52a577d2c MISC metadata.xml 643 RMD160 e9ffc42d792f15f3d4438a0de225277ec4814041 SHA1 c83fd4a32d896b7a2586667bc684d46f9daf8693 SHA256 177885ec674e8630a9c9451a0e0a35fc83615b39b387a67002e27f1b0d6b19b2 -----BEGIN PGP SIGNATURE----- Version: GnuPG v2.0.15 (GNU/Linux) -iEYEARECAAYFAkxMnFQACgkQy0OE/ans1/l7dwCfZFEwQj4Re6jIV5haPvomLdtO -PWkAn3KMtVvQyrfIJBM9tuzTnM7FIOAI -=lqsP +iEYEARECAAYFAkxUFnYACgkQy0OE/ans1/laZACfX2JEYNNSSWbC9UAhM4eQgauT +EGkAn1eOCODQWrrOfIUs1ghC+teDPNye +=4MLO -----END PGP SIGNATURE----- diff --git a/sci-chemistry/gromacs/gromacs-4.5.9999.ebuild b/sci-chemistry/gromacs/gromacs-4.5.9999.ebuild new file mode 100644 index 000000000..89d88e999 --- /dev/null +++ b/sci-chemistry/gromacs/gromacs-4.5.9999.ebuild @@ -0,0 +1,260 @@ +# Copyright 1999-2010 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI="3" + +LIBTOOLIZE="true" +TEST_PV="4.0.4" + +EGIT_REPO_URI="git://git.gromacs.org/gromacs" +EGIT_BRANCH="release-4-5-patches" + +inherit autotools bash-completion eutils fortran git multilib toolchain-funcs + +DESCRIPTION="The ultimate molecular dynamics simulation package" +HOMEPAGE="http://www.gromacs.org/" +SRC_URI="test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${TEST_PV}.tgz ) + doc? ( ftp://ftp.gromacs.org/pub/manual/manual-4.0.pdf )" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux" +IUSE="X blas dmalloc doc -double-precision +fftw fkernels +gsl lapack +mpi +single-precision static static-libs test +threads +xml zsh-completion" + +DEPEND="app-shells/tcsh + X? ( x11-libs/libX11 + x11-libs/libSM + x11-libs/libICE ) + dmalloc? ( dev-libs/dmalloc ) + blas? ( virtual/blas ) + fftw? ( sci-libs/fftw:3.0 ) + gsl? ( sci-libs/gsl ) + lapack? ( virtual/lapack ) + mpi? ( virtual/mpi ) + xml? ( dev-libs/libxml2 )" + +RDEPEND="${DEPEND}" + +RESTRICT="test" + +QA_EXECSTACK="usr/lib/libgmx.so.* + usr/lib/libgmx_d.so.*" + +use static && QA_EXECSTACK="$QA_EXECSTACK usr/bin/*" + +pkg_setup() { + if use fkernels; then + FORTRAN="g77 gfortran ifc" + fortran_pkg_setup + else + FORTRANC="" + fi +} + +src_prepare() { + + ( use single-precision || use double-precision ) || \ + die "Nothing to compile, enable single-precision and/or double-precision" + + 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 + + if use static; then + use X && die "You cannot compile a static version with X support, disable X or static" + use xml && die "You cannot compile a static version with xml support + (see bug #306479), disable xml or static" + fi + + eautoreconf + GMX_DIRS="" + use single-precision && GMX_DIRS+=" single" + use double-precision && GMX_DIRS+=" double" + for x in ${GMX_DIRS}; do + mkdir "${S}-${x}" || die + use test && cp -r "${WORKDIR}"/gmxtest "${S}-${x}" + use mpi || continue + mkdir "${S}-${x}_mpi" || die + done +} + +src_configure() { + local myconf + local myconfsingle + local myconfdouble + local suffixdouble + + #leave all assembly options enabled mdrun is smart enough to deside itself + #there so no gentoo on bluegene! + myconf="${myconf} --disable-bluegene" + + #from gromacs configure + if ! use fftw; then + 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 [[ $(gcc-version) == "4.1" ]]; then + eerror "gcc 4.1 is not supported by gromacs" + eerror "please run test suite" + die + fi + + #note for gentoo-PREFIX on apple: use --enable-apple-64bit + + #fortran will gone in gromacs 4.1 anyway + #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster + if use fkernels; then + ewarn "Fortran kernels are usually not faster than C kernels and assembly" + ewarn "I hope, you know what are you doing..." + myconf="${myconf} --enable-fortran" + else + myconf="${myconf} --disable-fortran" + fi + + # if we need external blas + if use blas; then + export LIBS="${LIBS} -lblas" + myconf="${myconf} $(use_with blas external-blas)" + fi + + # if we need external lapack + if use lapack; then + export LIBS="${LIBS} -llapack" + myconf="${myconf} $(use_with lapack external-lapack)" + fi + + # by default its better to have dynamicaly linked binaries + if use static; then + #gmx build static libs by default + myconf="${myconf} --disable-shared $(use_enable static all-static)" + else + myconf="${myconf} --disable-all-static --enable-shared $(use_enable static-libs static)" + fi + + myconf="--datadir="${EPREFIX}"/usr/share \ + --bindir="${EPREFIX}"/usr/bin \ + --libdir="${EPREFIX}"/usr/$(get_libdir) \ + --docdir="${EPREFIX}"/usr/share/doc/"${PF}" \ + $(use_with dmalloc) \ + $(use_with fftw fft fftw3) \ + $(use_with gsl) \ + $(use_with X x) \ + $(use_with xml) \ + $(use_enable threads) \ + ${myconf}" + + #if we build single and double - double is suffixed + if ( use double-precision && use single-precision ); then + suffixdouble="_d" + else + suffixdouble="" + fi + + if use double-precision ; then + #from gromacs manual + elog + elog "For most simulations single precision is accurate enough. In some" + elog "cases double precision is required to get reasonable results:" + elog + elog "-normal mode analysis, for the conjugate gradient or l-bfgs minimization" + elog " and the calculation and diagonalization of the Hessian " + elog "-calculation of the constraint force between two large groups of atoms" + elog "-energy conservation: this can only be done without temperature coupling and" + elog " without cutoffs" + elog + fi + + if use mpi ; then + elog "You have enabled mpi, only mdrun will make use of mpi, that is why" + elog "we configure/compile gromacs twice (with and without mpi) and only" + elog "install mdrun with mpi support. In addtion you will get libgmx and" + elog "libmd with and without mpi support." + fi + + myconfdouble="${myconf} --enable-double --program-suffix='${suffixdouble}'" + myconfsingle="${myconf} --enable-float --program-suffix=''" + for x in ${GMX_DIRS}; do + einfo "Configuring for ${x} precision" + cd "${S}-${x}" + local p=myconf${x} + ECONF_SOURCE="${S}" econf ${!p} --disable-mpi CC="$(tc-getCC)" F77="${FORTRANC}" + use mpi || continue + cd "${S}-${x}_mpi" + ECONF_SOURCE="${S}" econf ${!p} --enable-mpi CC="$(tc-getCC)" F77="${FORTRANC}" + done +} + +src_compile() { + for x in ${GMX_DIRS}; do + cd "${S}-${x}" + einfo "Compiling for ${x} precision" + emake || die "emake for ${x} precision failed" + use mpi || continue + cd "${S}-${x}_mpi" + emake mdrun || die "emake mdrun for ${x} precision failed" + done +} + +src_test() { + for x in ${GMX_DIRS}; do + local oldpath="${PATH}" + export PATH="${S}-${x}/src/kernel:${S}-{x}/src/tools:${PATH}" + cd "${S}-${x}" + emake -j1 tests || die "${x} Precision test failed" + export PATH="${oldpath}" + done +} + +src_install() { + for x in ${GMX_DIRS}; do + cd "${S}-${x}" + emake DESTDIR="${D}" install || die "emake install for ${x} failed" + use mpi || continue + cd "${S}-${x}_mpi" + emake DESTDIR="${D}" install-mdrun || die "emake install-mdrun for ${x} failed" + done + + sed -n -e '/^GMXBIN/,/^GMXDATA/p' "${ED}"/usr/bin/GMXRC.bash > "${T}/80gromacs" + doenvd "${T}/80gromacs" + rm -f "${ED}"/usr/bin/GMXRC* + + dobashcompletion "${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 + dodoc "${DISTDIR}/manual-4.0.pdf" + dohtml -r "${ED}usr/share/gromacs/html/" + fi + rm -rf "${ED}usr/share/gromacs/html/" +} + +pkg_postinst() { + env-update && source /etc/profile + elog + elog "Please read and cite:" + elog "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " + elog "http://dx.doi.org/10.1021/ct700301q" + elog + bash-completion_pkg_postinst + elog + elog $(g_luck) + elog "For more Gromacs cool quotes (gcq) add luck to your .bashrc" + elog +} diff --git a/sci-chemistry/gromacs/gromacs-4.5_beta1.ebuild b/sci-chemistry/gromacs/gromacs-4.5_beta1.ebuild new file mode 100644 index 000000000..c27ad2ed3 --- /dev/null +++ b/sci-chemistry/gromacs/gromacs-4.5_beta1.ebuild @@ -0,0 +1,260 @@ +# Copyright 1999-2010 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI="3" + +LIBTOOLIZE="true" +TEST_PV="4.0.4" + +inherit autotools bash-completion eutils fortran multilib toolchain-funcs + +DESCRIPTION="The ultimate molecular dynamics simulation package" +HOMEPAGE="http://www.gromacs.org/" +SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P//_/-}.tar.gz + test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${TEST_PV}.tgz ) + doc? ( ftp://ftp.gromacs.org/pub/manual/manual-4.0.pdf )" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux" +IUSE="X blas dmalloc doc -double-precision +fftw fkernels +gsl lapack +mpi +single-precision static static-libs test +threads +xml zsh-completion" + +DEPEND="app-shells/tcsh + X? ( x11-libs/libX11 + x11-libs/libSM + x11-libs/libICE ) + dmalloc? ( dev-libs/dmalloc ) + blas? ( virtual/blas ) + fftw? ( sci-libs/fftw:3.0 ) + gsl? ( sci-libs/gsl ) + lapack? ( virtual/lapack ) + mpi? ( virtual/mpi ) + xml? ( dev-libs/libxml2 )" + +RDEPEND="${DEPEND}" + +RESTRICT="test" + +QA_EXECSTACK="usr/lib/libgmx.so.* + usr/lib/libgmx_d.so.*" + +S="${WORKDIR}/${P//_/-}" + +use static && QA_EXECSTACK="$QA_EXECSTACK usr/bin/*" + +pkg_setup() { + if use fkernels; then + FORTRAN="g77 gfortran ifc" + fortran_pkg_setup + else + FORTRANC="" + fi +} + +src_prepare() { + + ( use single-precision || use double-precision ) || \ + die "Nothing to compile, enable single-precision and/or double-precision" + + 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 + + if use static; then + use X && die "You cannot compile a static version with X support, disable X or static" + use xml && die "You cannot compile a static version with xml support + (see bug #306479), disable xml or static" + fi + + eautoreconf + GMX_DIRS="" + use single-precision && GMX_DIRS+=" single" + use double-precision && GMX_DIRS+=" double" + for x in ${GMX_DIRS}; do + mkdir "${S}-${x}" || die + use test && cp -r "${WORKDIR}"/gmxtest "${S}-${x}" + use mpi || continue + mkdir "${S}-${x}_mpi" || die + done +} + +src_configure() { + local myconf + local myconfsingle + local myconfdouble + local suffixdouble + + #leave all assembly options enabled mdrun is smart enough to deside itself + #there so no gentoo on bluegene! + myconf="${myconf} --disable-bluegene" + + #from gromacs configure + if ! use fftw; then + 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 [[ $(gcc-version) == "4.1" ]]; then + eerror "gcc 4.1 is not supported by gromacs" + eerror "please run test suite" + die + fi + + #note for gentoo-PREFIX on apple: use --enable-apple-64bit + + #fortran will gone in gromacs 4.1 anyway + #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster + if use fkernels; then + ewarn "Fortran kernels are usually not faster than C kernels and assembly" + ewarn "I hope, you know what are you doing..." + myconf="${myconf} --enable-fortran" + else + myconf="${myconf} --disable-fortran" + fi + + # if we need external blas + if use blas; then + export LIBS="${LIBS} -lblas" + myconf="${myconf} $(use_with blas external-blas)" + fi + + # if we need external lapack + if use lapack; then + export LIBS="${LIBS} -llapack" + myconf="${myconf} $(use_with lapack external-lapack)" + fi + + # by default its better to have dynamicaly linked binaries + if use static; then + #gmx build static libs by default + myconf="${myconf} --disable-shared $(use_enable static all-static)" + else + myconf="${myconf} --disable-all-static --enable-shared $(use_enable static-libs static)" + fi + + myconf="--datadir="${EPREFIX}"/usr/share \ + --bindir="${EPREFIX}"/usr/bin \ + --libdir="${EPREFIX}"/usr/$(get_libdir) \ + --docdir="${EPREFIX}"/usr/share/doc/"${PF}" \ + $(use_with dmalloc) \ + $(use_with fftw fft fftw3) \ + $(use_with gsl) \ + $(use_with X x) \ + $(use_with xml) \ + $(use_enable threads) \ + ${myconf}" + + #if we build single and double - double is suffixed + if ( use double-precision && use single-precision ); then + suffixdouble="_d" + else + suffixdouble="" + fi + + if use double-precision ; then + #from gromacs manual + elog + elog "For most simulations single precision is accurate enough. In some" + elog "cases double precision is required to get reasonable results:" + elog + elog "-normal mode analysis, for the conjugate gradient or l-bfgs minimization" + elog " and the calculation and diagonalization of the Hessian " + elog "-calculation of the constraint force between two large groups of atoms" + elog "-energy conservation: this can only be done without temperature coupling and" + elog " without cutoffs" + elog + fi + + if use mpi ; then + elog "You have enabled mpi, only mdrun will make use of mpi, that is why" + elog "we configure/compile gromacs twice (with and without mpi) and only" + elog "install mdrun with mpi support. In addtion you will get libgmx and" + elog "libmd with and without mpi support." + fi + + myconfdouble="${myconf} --enable-double --program-suffix='${suffixdouble}'" + myconfsingle="${myconf} --enable-float --program-suffix=''" + for x in ${GMX_DIRS}; do + einfo "Configuring for ${x} precision" + cd "${S}-${x}" + local p=myconf${x} + ECONF_SOURCE="${S}" econf ${!p} --disable-mpi CC="$(tc-getCC)" F77="${FORTRANC}" + use mpi || continue + cd "${S}-${x}_mpi" + ECONF_SOURCE="${S}" econf ${!p} --enable-mpi CC="$(tc-getCC)" F77="${FORTRANC}" + done +} + +src_compile() { + for x in ${GMX_DIRS}; do + cd "${S}-${x}" + einfo "Compiling for ${x} precision" + emake || die "emake for ${x} precision failed" + use mpi || continue + cd "${S}-${x}_mpi" + emake mdrun || die "emake mdrun for ${x} precision failed" + done +} + +src_test() { + for x in ${GMX_DIRS}; do + local oldpath="${PATH}" + export PATH="${S}-${x}/src/kernel:${S}-{x}/src/tools:${PATH}" + cd "${S}-${x}" + emake -j1 tests || die "${x} Precision test failed" + export PATH="${oldpath}" + done +} + +src_install() { + for x in ${GMX_DIRS}; do + cd "${S}-${x}" + emake DESTDIR="${D}" install || die "emake install for ${x} failed" + use mpi || continue + cd "${S}-${x}_mpi" + emake DESTDIR="${D}" install-mdrun || die "emake install-mdrun for ${x} failed" + done + + sed -n -e '/^GMXBIN/,/^GMXDATA/p' "${ED}"/usr/bin/GMXRC.bash > "${T}/80gromacs" + doenvd "${T}/80gromacs" + rm -f "${ED}"/usr/bin/GMXRC* + + dobashcompletion "${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 + dodoc "${DISTDIR}/manual-4.0.pdf" + dohtml -r "${ED}usr/share/gromacs/html/" + fi + rm -rf "${ED}usr/share/gromacs/html/" +} + +pkg_postinst() { + env-update && source /etc/profile + elog + elog "Please read and cite:" + elog "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " + elog "http://dx.doi.org/10.1021/ct700301q" + elog + bash-completion_pkg_postinst + elog + elog $(g_luck) + elog "For more Gromacs cool quotes (gcq) add luck to your .bashrc" + elog +} diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 0dcac3d92..a9e4b1e7b 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -58,6 +58,13 @@ src_prepare() { ( use single-precision || use double-precision ) || \ die "Nothing to compile, enable single-precision and/or double-precision" + 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 + if use static; then use X && die "You cannot compile a static version with X support, disable X or static" use xml && die "You cannot compile a static version with xml support |