[gentoo-commits] proj/sci:master commit in: sci-chemistry/gromacs/

["Alexey Shvetsov" <alexxy@gentoo.org>]

commit:     b068ed3581fa74b2e1c3cc3519e8dcfd6afffe22
Author:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Tue Jun 19 14:09:33 2012 +0000
Commit:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Tue Jun 19 14:09:33 2012 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=b068ed35

[sci-chemistry/gromacs] Add new acceleration use flags for gromacs

(Portage version: 2.2.0_alpha110/git/Linux x86_64, unsigned Manifest commit)

---
 sci-chemistry/gromacs/ChangeLog               |    4 ++++
 sci-chemistry/gromacs/gromacs-4.6.9999.ebuild |   18 +++++++++++-------
 sci-chemistry/gromacs/gromacs-9999.ebuild     |   18 +++++++++++-------
 sci-chemistry/gromacs/metadata.xml            |    7 ++++++-
 4 files changed, 32 insertions(+), 15 deletions(-)

diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
index 2395fef..61418cf 100644
--- a/sci-chemistry/gromacs/ChangeLog
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -2,6 +2,10 @@
 # Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+  19 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.6.9999.ebuild,
+  gromacs-9999.ebuild, metadata.xml:
+  [sci-chemistry/gromacs] Add new acceleration use flags for gromacs
+
   11 Jun 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
   metadata.xml:
   add support for new hybrid kernels

diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild
index 791d1c5..752c56e 100644
--- a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild
@@ -27,14 +27,16 @@ else
 	SRC_URI="${SRC_URI} ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
 fi
 
+ACCE_IUSE="fkernels power6 sse2 sse41 avx128fma avx256"
+
 DESCRIPTION="The ultimate molecular dynamics simulation package"
 HOMEPAGE="http://www.gromacs.org/"
 
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux"
-IUSE="X altivec blas cuda doc -double-precision +fftw fkernels gsl hybrid lapack
-mpi openmp +single-precision sse2 test +threads xml zsh-completion"
+IUSE="X blas cuda doc -double-precision +fftw gsl hybrid lapack
+mpi openmp +single-precision test +threads xml zsh-completion ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
@@ -109,11 +111,13 @@ src_configure() {
 	local mycmakeargs_pre=( )
 
 	#go from slowest to fastest acceleration
-	local acce="none"
-	use fkernels && use !threads && acce="fortran"
-	use altivec && acce="altivec"
-	use ia64 && acce="ia64"
-	use sse2 && acce="sse"
+	local acce="None"
+	use fkernels && use !threads && acce="Fortran"
+	use power6 && acce="Power6"
+	use sse2 && acce="SSE2"
+	use sse41 && acce="SSE4.1"
+	use avx128fma && acce="AVX_128_FMA"
+	use avx256 && acce="AVX_256"
 
 	#workaround for now
 	use sse2 && use hybrid && CFLAGS+=" -msse2"

diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
index 24e0e14..f9891ea 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -9,6 +9,8 @@ TEST_PV="4.0.4"
 EGIT_REPO_URI="git://git.gromacs.org/gromacs http://repo.or.cz/r/gromacs.git"
 EGIT_BRANCH="master"
 
+ACCE_IUSE="fkernels power6 sse2 sse41 avx128fma avx256"
+
 #to find external blas/lapack
 CMAKE_MIN_VERSION="2.8.5-r2"
 
@@ -21,8 +23,8 @@ SRC_URI="test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${TEST_PV}.tgz )"
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux"
-IUSE="X altivec blas doc -double-precision +fftw fkernels gsl lapack
-mpi +single-precision sse2 test +threads xml zsh-completion"
+IUSE="X blas doc -double-precision +fftw gsl lapack mpi +single-precision  test
++threads xml zsh-completion ${ACCE_IUSE}"
 REQUIRED_USE="fkernels? ( !threads )"
 
 CDEPEND="
@@ -122,11 +124,13 @@ src_configure() {
 	fi
 
 	#go from slowest to fasterest acceleration
-	local acce="none"
-	use fkernels && acce="fortran"
-	use altivec && acce="altivec"
-	use ia64 && acce="ia64"
-	use sse2 && acce="sse"
+	local acce="None"
+	use fkernels && use !threads && acce="Fortran"
+	use power6 && acce="Power6"
+	use sse2 && acce="SSE2"
+	use sse41 && acce="SSE4.1"
+	use avx128fma && acce="AVX_128_FMA"
+	use avx256 && acce="AVX_256"
 
 	mycmakeargs_pre+=(
 		$(cmake-utils_use X GMX_X11)

diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
index 444d47e..dd3f082 100644
--- a/sci-chemistry/gromacs/metadata.xml
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -9,8 +9,13 @@
 	<use>
 		<flag name="cuda">Enable cuda non-bonded kernels</flag>
 		<flag name="double-precision">More precise calculations at the expense of speed</flag>
-		<flag name="fkernels">Enable building of Fortran Kernels for platforms that dont have assembly loops</flag>
 		<flag name="hybrid">Enable hybrid acceleration kernels</flag>
 		<flag name="single-precision">Single precision version of gromacs (default)</flag>
+		<!-- acceleration optimization flags -->
+		<flag name="fkernels">Enable building of Fortran Kernels for platforms that dont have assembly loops</flag>
+		<flag name="sse41">Enable sse4.1 acceleration</flag>
+		<flag name="avx128fma">Enable 128bit avx with fma (e.g. AMD BullDozer)</flag>
+		<flag name="avx256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag>
+		<flag name="power6">Enable Power6 optimizations</flag>
 	</use>
 </pkgmetadata>