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| author |   Christoph Junghans <ottxor@gentoo.org> | 2012-12-25 18:03:05 -0700 |
|---|---|---|
| committer | Christoph Junghans <ottxor@gentoo.org> | 2012-12-25 18:03:05 -0700 |
| commit | 2b020ade5d2325a779e2d7662c5052122949d59b (patch) | |
| tree | 84bf0fcbbeba8f0d52a5dfb758b5d444c3d699a9 /sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | |
| parent | added ~amd64 (diff) | |
| download | sci-2b020ade5d2325a779e2d7662c5052122949d59b.tar.gz sci-2b020ade5d2325a779e2d7662c5052122949d59b.tar.bz2 sci-2b020ade5d2325a779e2d7662c5052122949d59b.zip | |
Added mkl support
Package-Manager: portage-2.2.0_alpha149
Diffstat (limited to 'sci-chemistry/gromacs/gromacs-4.6.9999.ebuild')
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | 24 |
1 files changed, 19 insertions, 5 deletions
diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild index a41494eeb..cb9c0d427 100644 --- a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild @@ -38,7 +38,7 @@ HOMEPAGE="http://www.gromacs.org/" LICENSE="GPL-2" SLOT="0" KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos" -IUSE="X blas cuda doc -double-precision +fftw gsl lapack mpi +offensive openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" +IUSE="X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" CDEPEND=" X? ( @@ -51,6 +51,7 @@ CDEPEND=" fftw? ( sci-libs/fftw:3.0 ) gsl? ( sci-libs/gsl ) lapack? ( virtual/lapack ) + mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) openmm? ( sci-libs/openmm[cuda,opencl] )" DEPEND="${CDEPEND} @@ -59,7 +60,10 @@ RDEPEND="${CDEPEND}" RESTRICT="test" -REQUIRED_USE="cuda? ( single-precision ) openmm? ( single-precision cuda )" +REQUIRED_USE=" + cuda? ( single-precision ) + openmm? ( single-precision ) + mkl ( !blas !fftw !lapack )" pkg_pretend() { [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" @@ -70,7 +74,6 @@ pkg_pretend() { src_prepare() { #notes/todos # -on apple: there is framework support - # -mkl support #add user patches from /etc/portage/patches/sci-chemistry/gromacs epatch_user @@ -89,7 +92,7 @@ src_prepare() { } src_configure() { - local mycmakeargs_pre=( ) extra + local mycmakeargs_pre=( ) extra fft_opts=( ) #go from slowest to fastest acceleration local acce="None" @@ -102,8 +105,19 @@ src_configure() { [[ ${CHOST} = *-darwin* ]] && \ extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" + if use fftw; then + fft_opts=( -DGMX_FFT_LIBRARY=ffw3 ) + elif use mkl; then + fft_opts=( -DGMX_FFT_LIBRARY=mkl + -DMKL_INCLUDE_DIR="${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)" + ) + else + fft_opts=( -DGMX_FFT_LIBRARY=fftwpack ) + fi + mycmakeargs_pre+=( - -DGMX_FFT_LIBRARY=$(usex fftw fftw3 fftwpack) + "${fft_opts[@]}" $(cmake-utils_use X GMX_X11) $(cmake-utils_use blas GMX_EXTERNAL_BLAS) $(cmake-utils_use gsl GMX_GSL) |