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commit: 40d68f6aa3078ab6f35aa06be400a4d6ecffabf7 |
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Author: Christoph Junghans <ottxor <AT> gentoo <DOT> org> |
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AuthorDate: Sun Mar 4 01:14:05 2012 +0000 |
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Commit: Christoph Junghans <kleiner_otti <AT> gmx <DOT> de> |
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CommitDate: Sun Mar 4 01:14:05 2012 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=40d68f6a |
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|
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reworked fortran and openmp support |
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|
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(Portage version: 2.2.0_alpha89/git/Linux i686, unsigned Manifest commit) |
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|
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--- |
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sci-chemistry/gromacs/ChangeLog | 3 ++ |
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sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | 36 +++++++++++++++--------- |
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2 files changed, 25 insertions(+), 14 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 c508a38..62edd24 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 +2,9 @@ |
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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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+ 04 Mar 2012; Christoph Junghans <ottxor@g.o> gromacs-4.6.9999.ebuild: |
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+ reworked fortran and openmp support |
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+ |
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12 Feb 2012; Christoph Junghans <ottxor@g.o> gromacs-4.6.9999.ebuild: |
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sci-chemistry/gromacs: clean up |
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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 9ecb639..a036dca 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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@@ -31,7 +31,6 @@ SLOT="0" |
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KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux" |
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IUSE="X altivec blas doc -double-precision +fftw fkernels gsl lapack |
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mpi openmp +single-precision sse2 test +threads xml zsh-completion" |
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-REQUIRED_USE="fkernels? ( !threads )" |
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|
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CDEPEND=" |
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X? ( |
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@@ -41,7 +40,7 @@ CDEPEND=" |
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) |
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blas? ( virtual/blas ) |
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fftw? ( sci-libs/fftw:3.0 ) |
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- fkernels? ( virtual/fortran ) |
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+ fkernels? ( !threads? ( !altivec? ( !ia64? ( !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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@@ -55,10 +54,27 @@ RESTRICT="test" |
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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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+ use openmp && ! tc-has-openmp && \ |
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+ die "Please switch to an openmp compatible compiler" |
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} |
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|
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pkg_setup() { |
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- use fkernels && fortran-2_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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+ # -there are power6 kernels |
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+ if use fkernels; then |
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+ if use altivec || use ia64 || use sse2; then |
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+ ewarn "Gromacs only supports one acceleration method, in your case" |
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+ ewarn "the fortran kernel will be overwritten by (altivec|ia64|sse2)" |
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+ ewarn "so it is save to disable fkernels use flag!" |
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+ elif use threads; then |
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+ ewarn "Fortran kernels and threads do not work together, disabling" |
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+ ewarn "fortran kernels" |
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+ else |
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+ fortran-2_pkg_setup |
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+ fi |
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+ fi |
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} |
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|
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src_prepare() { |
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@@ -81,17 +97,9 @@ src_prepare() { |
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src_configure() { |
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local mycmakeargs_pre=( ) |
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|
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- #note for gentoo-PREFIX on apple: use --enable-apple-64bit |
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- |
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- #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster |
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- if use fkernels; then |
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- ewarn "Fortran kernels are usually not faster than C kernels and assembly" |
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- ewarn "I hope, you know what are you doing..." |
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- fi |
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- |
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- #go from slowest to fasterest acceleration |
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+ #go from slowest to fastest acceleration |
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local acce="none" |
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- use fkernels && acce="fortran" |
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+ use fkernels && use !threads && acce="fortran" |
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use altivec && acce="altivec" |
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use ia64 && acce="ia64" |
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use sse2 && acce="sse" |
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@@ -158,7 +166,7 @@ src_install() { |
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cmake-utils_src_install |
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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_compile instead |
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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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cmake-utils_src_make install-mdrun DESTDIR="${D}" |
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done |
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