From mboxrd@z Thu Jan 1 00:00:00 1970 Received: from pigeon.gentoo.org ([208.92.234.80] helo=lists.gentoo.org) by finch.gentoo.org with esmtp (Exim 4.60) (envelope-from ) id 1S40Bz-0001Qs-U8 for garchives@archives.gentoo.org; Sun, 04 Mar 2012 01:24:56 +0000 Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 79D05E0769; Sun, 4 Mar 2012 01:23:42 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) by pigeon.gentoo.org (Postfix) with ESMTP id 3C7C2E0769 for ; Sun, 4 Mar 2012 01:23:42 +0000 (UTC) Received: from hornbill.gentoo.org (hornbill.gentoo.org [94.100.119.163]) (using TLSv1 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id 757861B402D for ; Sun, 4 Mar 2012 01:23:41 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by hornbill.gentoo.org (Postfix) with ESMTP id 41979E542A for ; Sun, 4 Mar 2012 01:23:40 +0000 (UTC) From: "Christoph Junghans" To: gentoo-commits@lists.gentoo.org Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Christoph Junghans" Message-ID: <1330823645.40d68f6aa3078ab6f35aa06be400a4d6ecffabf7.kleiner_otti@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-chemistry/gromacs/ X-VCS-Repository: proj/sci X-VCS-Files: sci-chemistry/gromacs/ChangeLog sci-chemistry/gromacs/gromacs-4.6.9999.ebuild X-VCS-Directories: sci-chemistry/gromacs/ X-VCS-Committer: kleiner_otti X-VCS-Committer-Name: Christoph Junghans X-VCS-Revision: 40d68f6aa3078ab6f35aa06be400a4d6ecffabf7 X-VCS-Branch: master Date: Sun, 4 Mar 2012 01:23:40 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: quoted-printable X-Archives-Salt: 5db70c7b-6450-4920-8ffc-cd8c80c93f75 X-Archives-Hash: c01a90fc02fc9724b85a15939a8e8677 commit: 40d68f6aa3078ab6f35aa06be400a4d6ecffabf7 Author: Christoph Junghans gentoo org> AuthorDate: Sun Mar 4 01:14:05 2012 +0000 Commit: Christoph Junghans gmx de> CommitDate: Sun Mar 4 01:14:05 2012 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=3Dproj/sci.git;a=3Dc= ommit;h=3D40d68f6a reworked fortran and openmp support (Portage version: 2.2.0_alpha89/git/Linux i686, unsigned Manifest commit) --- sci-chemistry/gromacs/ChangeLog | 3 ++ sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | 36 +++++++++++++++----= ----- 2 files changed, 25 insertions(+), 14 deletions(-) diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/Chan= geLog index c508a38..62edd24 100644 --- a/sci-chemistry/gromacs/ChangeLog +++ b/sci-chemistry/gromacs/ChangeLog @@ -2,6 +2,9 @@ # Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ =20 + 04 Mar 2012; Christoph Junghans gromacs-4.6.9999.e= build: + reworked fortran and openmp support + 12 Feb 2012; Christoph Junghans gromacs-4.6.9999.e= build: sci-chemistry/gromacs: clean up =20 diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistr= y/gromacs/gromacs-4.6.9999.ebuild index 9ecb639..a036dca 100644 --- a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild @@ -31,7 +31,6 @@ SLOT=3D"0" KEYWORDS=3D"~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux" IUSE=3D"X altivec blas doc -double-precision +fftw fkernels gsl lapack mpi openmp +single-precision sse2 test +threads xml zsh-completion" -REQUIRED_USE=3D"fkernels? ( !threads )" =20 CDEPEND=3D" X? ( @@ -41,7 +40,7 @@ CDEPEND=3D" ) blas? ( virtual/blas ) fftw? ( sci-libs/fftw:3.0 ) - fkernels? ( virtual/fortran ) + fkernels? ( !threads? ( !altivec? ( !ia64? ( !sse2? ( virtual/fortran )= ) ) ) ) gsl? ( sci-libs/gsl ) lapack? ( virtual/lapack ) mpi? ( virtual/mpi ) @@ -55,10 +54,27 @@ RESTRICT=3D"test" =20 pkg_pretend() { [[ $(gcc-version) =3D=3D "4.1" ]] && die "gcc 4.1 is not supported by g= romacs" + use openmp && ! tc-has-openmp && \ + die "Please switch to an openmp compatible compiler" } =20 pkg_setup() { - use fkernels && fortran-2_pkg_setup + #notes/todos + # -on apple: there is framework support + # -mkl support + # -there are power6 kernels + if use fkernels; then + if use altivec || use ia64 || use sse2; then + ewarn "Gromacs only supports one acceleration method, in your case" + ewarn "the fortran kernel will be overwritten by (altivec|ia64|sse2)" + ewarn "so it is save to disable fkernels use flag!" + elif use threads; then + ewarn "Fortran kernels and threads do not work together, disabling" + ewarn "fortran kernels" + else + fortran-2_pkg_setup + fi + fi } =20 src_prepare() { @@ -81,17 +97,9 @@ src_prepare() { src_configure() { local mycmakeargs_pre=3D( ) =20 - #note for gentoo-PREFIX on apple: use --enable-apple-64bit - - #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster - if use fkernels; then - ewarn "Fortran kernels are usually not faster than C kernels and assem= bly" - ewarn "I hope, you know what are you doing..." - fi - - #go from slowest to fasterest acceleration + #go from slowest to fastest acceleration local acce=3D"none" - use fkernels && acce=3D"fortran" + use fkernels && use !threads && acce=3D"fortran" use altivec && acce=3D"altivec" use ia64 && acce=3D"ia64" use sse2 && acce=3D"sse" @@ -158,7 +166,7 @@ src_install() { cmake-utils_src_install use mpi || continue #cmake-utils_src_install does not support args - #using cmake-utils_src_compile instead + #using cmake-utils_src_make instead CMAKE_BUILD_DIR=3D"${WORKDIR}/${P}_${x}_mpi" \ cmake-utils_src_make install-mdrun DESTDIR=3D"${D}" done