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commit: 7b59ade8bd1189a3300d561b64f2d4f945717003 |
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Author: Christoph Junghans <ottxor <AT> gentoo <DOT> org> |
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AuthorDate: Tue Nov 27 05:28:09 2012 +0000 |
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Commit: Christoph Junghans <kleiner_otti <AT> gmx <DOT> de> |
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CommitDate: Tue Nov 27 05:28:48 2012 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=7b59ade8 |
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|
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added openmm support |
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|
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Package-Manager: portage-2.2.0_alpha142 |
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|
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--- |
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sci-chemistry/gromacs/ChangeLog | 4 +++ |
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sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | 30 ++++++++++++++++++------ |
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sci-chemistry/gromacs/metadata.xml | 1 + |
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3 files changed, 27 insertions(+), 8 deletions(-) |
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|
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diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog |
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index afe6602..00923e8 100644 |
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--- a/sci-chemistry/gromacs/ChangeLog |
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+++ b/sci-chemistry/gromacs/ChangeLog |
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@@ -2,6 +2,10 @@ |
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# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 |
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# $Header: $ |
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|
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+ 27 Nov 2012; Christoph Junghans <ottxor@g.o> gromacs-4.6.9999.ebuild, |
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+ metadata.xml: |
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+ added openmm support |
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+ |
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19 Nov 2012; Christoph Junghans <ottxor@g.o> gromacs-4.6.9999.ebuild: |
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live ebuild update |
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|
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|
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diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild |
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index 1ddd82a..9b7b66f 100644 |
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--- a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild |
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+++ b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild |
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@@ -33,11 +33,10 @@ DESCRIPTION="The ultimate molecular dynamics simulation package" |
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HOMEPAGE="http://www.gromacs.org/" |
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|
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LICENSE="GPL-2" |
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-#every useflag combination and git commit could be binary different |
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-SLOT="0/$(date +%s)" |
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+SLOT="0" |
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KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos" |
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IUSE="X blas cuda doc -double-precision +fftw gsl lapack |
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-mpi openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" |
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+mpi openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" |
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|
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CDEPEND=" |
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X? ( |
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@@ -51,14 +50,15 @@ CDEPEND=" |
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fkernels? ( !threads? ( !sse2? ( virtual/fortran ) ) ) |
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gsl? ( sci-libs/gsl ) |
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lapack? ( virtual/lapack ) |
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- mpi? ( virtual/mpi )" |
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+ mpi? ( virtual/mpi ) |
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+ openmm? ( sci-libs/openmm[cuda,opencl] )" |
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DEPEND="${CDEPEND} |
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virtual/pkgconfig" |
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RDEPEND="${CDEPEND}" |
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|
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RESTRICT="test" |
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|
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-REQUIRED_USE="cuda? ( single-precision )" |
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+REQUIRED_USE="cuda? ( single-precision ) openmm? ( single-precision cuda )" |
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|
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pkg_pretend() { |
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[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" |
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@@ -70,7 +70,6 @@ pkg_setup() { |
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#notes/todos |
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# -on apple: there is framework support |
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# -mkl support |
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- # -openmm support |
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# -there are power6 kernels |
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if use fkernels; then |
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if use threads; then |
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@@ -143,6 +142,14 @@ src_configure() { |
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$(cmake-utils_use threads GMX_THREAD_MPI) ${cuda} |
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-DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" ) |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure |
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+ if [[ ${x} = float ]] && use openmm; then |
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+ einfo "Configuring for openmm build" |
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+ mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF |
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+ -DGMX_THREAD_MPI=OFF -DGMX_GPU=OFF -DGMX_OPENMM=ON |
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+ -DGMX_BINARY_SUFFIX="openmm" -DGMX_LIBS_SUFFIX="openmm" ) |
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+ CMAKE_BUILD_DIR="${WORKDIR}/${P}_openmm" \ |
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+ OPENMM_ROOT_DIR="${EPREFIX}/usr" cmake-utils_src_configure |
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+ fi |
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use mpi || continue |
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einfo "Configuring for ${x} precision with mpi" |
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mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_THREAD_MPI=OFF |
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@@ -157,6 +164,11 @@ src_compile() { |
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einfo "Compiling for ${x} precision" |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
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cmake-utils_src_compile |
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+ if [[ ${x} = float ]] && use openmm; then |
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+ einfo "Compiling for openmm build" |
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+ CMAKE_BUILD_DIR="${WORKDIR}/${P}_openmm"\ |
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+ cmake-utils_src_compile mdrun |
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+ fi |
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use mpi || continue |
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einfo "Compiling for ${x} precision with mpi" |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
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@@ -178,9 +190,11 @@ src_install() { |
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for x in ${GMX_DIRS}; do |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" \ |
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cmake-utils_src_install |
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+ if [[ ${x} = float ]] && use openmm; then |
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+ CMAKE_BUILD_DIR="${WORKDIR}/${P}_openmm" \ |
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+ DESTDIR="${D}" cmake-utils_src_make install-mdrun |
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+ fi |
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use mpi || continue |
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- #cmake-utils_src_install does not support args |
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- #using cmake-utils_src_make instead |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
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DESTDIR="${D}" cmake-utils_src_make install-mdrun |
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done |
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|
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diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml |
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index acbcd53..41931c0 100644 |
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--- a/sci-chemistry/gromacs/metadata.xml |
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+++ b/sci-chemistry/gromacs/metadata.xml |
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@@ -15,6 +15,7 @@ |
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<flag name="sse41">Enable sse4.1 acceleration</flag> |
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<flag name="avx128fma">Enable 128bit avx with fma (e.g. AMD BullDozer)</flag> |
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<flag name="avx256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag> |
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+ <flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> |
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<flag name="power6">Enable Power6 optimizations</flag> |
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</use> |
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</pkgmetadata> |
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