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commit: 2b020ade5d2325a779e2d7662c5052122949d59b |
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Author: Christoph Junghans <ottxor <AT> gentoo <DOT> org> |
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AuthorDate: Wed Dec 26 01:03:05 2012 +0000 |
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Commit: Christoph Junghans <kleiner_otti <AT> gmx <DOT> de> |
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CommitDate: Wed Dec 26 01:03:05 2012 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=2b020ade |
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|
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Added mkl support |
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|
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Package-Manager: portage-2.2.0_alpha149 |
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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 | 24 +++++++++++++++++++----- |
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sci-chemistry/gromacs/metadata.xml | 1 + |
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3 files changed, 24 insertions(+), 5 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 92c7232..c9d44fb 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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+ 26 Dec 2012; Christoph Junghans <ottxor@g.o> gromacs-4.6.9999.ebuild, |
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+ metadata.xml: |
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+ Added mkl support |
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+ |
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22 Dec 2012; Christoph Junghans <ottxor@g.o> gromacs-4.6.9999.ebuild, |
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gromacs-9999.ebuild, metadata.xml: |
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sync with gx86 |
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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 a41494e..cb9c0d4 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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@@ -38,7 +38,7 @@ HOMEPAGE="http://www.gromacs.org/" |
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LICENSE="GPL-2" |
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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 mpi +offensive openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" |
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+IUSE="X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" |
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|
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CDEPEND=" |
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X? ( |
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@@ -51,6 +51,7 @@ CDEPEND=" |
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fftw? ( sci-libs/fftw:3.0 ) |
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gsl? ( sci-libs/gsl ) |
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lapack? ( virtual/lapack ) |
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+ mkl? ( sci-libs/mkl ) |
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mpi? ( virtual/mpi ) |
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openmm? ( sci-libs/openmm[cuda,opencl] )" |
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DEPEND="${CDEPEND} |
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@@ -59,7 +60,10 @@ 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 ) openmm? ( single-precision cuda )" |
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+REQUIRED_USE=" |
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+ cuda? ( single-precision ) |
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+ openmm? ( single-precision ) |
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+ mkl ( !blas !fftw !lapack )" |
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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 +74,6 @@ pkg_pretend() { |
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src_prepare() { |
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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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|
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#add user patches from /etc/portage/patches/sci-chemistry/gromacs |
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epatch_user |
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@@ -89,7 +92,7 @@ src_prepare() { |
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} |
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|
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src_configure() { |
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- local mycmakeargs_pre=( ) extra |
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+ local mycmakeargs_pre=( ) extra fft_opts=( ) |
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|
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#go from slowest to fastest acceleration |
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local acce="None" |
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@@ -102,8 +105,19 @@ src_configure() { |
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[[ ${CHOST} = *-darwin* ]] && \ |
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extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" |
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|
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+ if use fftw; then |
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+ fft_opts=( -DGMX_FFT_LIBRARY=ffw3 ) |
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+ elif use mkl; then |
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+ fft_opts=( -DGMX_FFT_LIBRARY=mkl |
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+ -DMKL_INCLUDE_DIR="${MKLROOT}/include" |
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+ -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" |
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+ ) |
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+ else |
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+ fft_opts=( -DGMX_FFT_LIBRARY=fftwpack ) |
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+ fi |
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+ |
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mycmakeargs_pre+=( |
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- -DGMX_FFT_LIBRARY=$(usex fftw fftw3 fftwpack) |
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+ "${fft_opts[@]}" |
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$(cmake-utils_use X GMX_X11) |
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$(cmake-utils_use blas GMX_EXTERNAL_BLAS) |
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$(cmake-utils_use gsl GMX_GSL) |
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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 24ddf42..1360fcb 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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@@ -17,5 +17,6 @@ |
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<flag name="avx256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag> |
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<flag name="offensive">Enable gromacs partly offensive quotes</flag> |
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<flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> |
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+ <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag> |
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</use> |
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</pkgmetadata> |
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