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

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From: "Christoph Junghans" <kleiner_otti@gmx.de>
To: gentoo-commits@lists.gentoo.org
Subject: [gentoo-commits] proj/sci:master commit in: sci-chemistry/gromacs/
Date: Sun,  4 Mar 2012 01:23:40 +0000 (UTC)	[thread overview]
Message-ID: <1330823645.40d68f6aa3078ab6f35aa06be400a4d6ecffabf7.kleiner_otti@gentoo> (raw)

commit:     40d68f6aa3078ab6f35aa06be400a4d6ecffabf7
Author:     Christoph Junghans <ottxor <AT> gentoo <DOT> org>
AuthorDate: Sun Mar  4 01:14:05 2012 +0000
Commit:     Christoph Junghans <kleiner_otti <AT> gmx <DOT> de>
CommitDate: Sun Mar  4 01:14:05 2012 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=40d68f6a

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/ChangeLog
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: $
 
+  04 Mar 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
+  reworked fortran and openmp support
+
   12 Feb 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
   sci-chemistry/gromacs: clean up
 

diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistry/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="0"
 KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux"
 IUSE="X altivec blas doc -double-precision +fftw fkernels gsl lapack
 mpi openmp +single-precision sse2 test +threads xml zsh-completion"
-REQUIRED_USE="fkernels? ( !threads )"
 
 CDEPEND="
 	X? (
@@ -41,7 +40,7 @@ CDEPEND="
 		)
 	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="test"
 
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
+	use openmp && ! tc-has-openmp && \
+		die "Please switch to an openmp compatible compiler"
 }
 
 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
 }
 
 src_prepare() {
@@ -81,17 +97,9 @@ src_prepare() {
 src_configure() {
 	local mycmakeargs_pre=( )
 
-	#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 assembly"
-		ewarn "I hope, you know what are you doing..."
-	fi
-
-	#go from slowest to fasterest acceleration
+	#go from slowest to fastest acceleration
 	local acce="none"
-	use fkernels && acce="fortran"
+	use fkernels && use !threads && acce="fortran"
 	use altivec && acce="altivec"
 	use ia64 && acce="ia64"
 	use sse2 && acce="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="${WORKDIR}/${P}_${x}_mpi" \
 			cmake-utils_src_make install-mdrun DESTDIR="${D}"
 	done

next             reply	other threads:[~2012-03-04  1:24 UTC|newest]

Thread overview: 102+ messages / expand[flat|nested]  mbox.gz  Atom feed  top
2012-03-04  1:23 Christoph Junghans [this message]
  -- strict thread matches above, loose matches on Subject: below --
2016-07-11 19:40 [gentoo-commits] proj/sci:master commit in: sci-chemistry/gromacs/ Alexey Shvetsov
2016-07-11 18:41 Alexey Shvetsov
2016-07-11 18:41 Alexey Shvetsov
2016-03-14  2:17 Christoph Junghans
2016-02-11  9:11 Justin Lecher
2015-12-15  0:24 Christoph Junghans
2015-08-20 23:28 Christoph Junghans
2015-06-21 13:01 Christoph Junghans
2015-06-16 17:53 Alexey Shvetsov
2015-03-08  0:06 Christoph Junghans
2015-01-31 20:19 Christoph Junghans
2014-12-21 23:12 Christoph Junghans
2014-11-25 16:05 Christoph Junghans
2014-10-09  9:32 Alexey Shvetsov
2014-09-07 18:49 Christoph Junghans
2014-09-06 18:45 Christoph Junghans
2014-09-04 15:06 Christoph Junghans
2014-09-03 22:53 Christoph Junghans
2014-09-03 22:53 Christoph Junghans
2014-07-07 19:57 Christoph Junghans
2014-06-26  5:36 Christoph Junghans
2014-04-14 23:59 Christoph Junghans
2014-04-08  8:14 Alexey Shvetsov
2014-03-05  0:44 Christoph Junghans
2014-02-20 13:26 Alexey Shvetsov
2014-02-16 23:04 Christoph Junghans
2014-02-05 12:09 Alexey Shvetsov
2014-02-05 12:02 Alexey Shvetsov
2014-01-28  7:55 Justin Lecher
2014-01-06 19:27 Justin Lecher
2014-01-06 18:48 Justin Lecher
2013-12-07 16:22 Justin Lecher
2013-12-06  9:34 Alexey Shvetsov
2013-12-05  6:00 Alexey Shvetsov
2013-12-05  3:41 Alexey Shvetsov
2013-12-05  3:40 Alexey Shvetsov
2013-12-03  4:47 Alexey Shvetsov
2013-12-03  4:16 Alexey Shvetsov
2013-12-03  4:06 Alexey Shvetsov
2013-12-03  4:00 Alexey Shvetsov
2013-06-02 17:40 Christoph Junghans
2013-05-05 17:34 Christoph Junghans
2013-03-15  9:34 Alexey Shvetsov
2013-03-15  9:30 Alexey Shvetsov
2013-03-10  1:04 Christoph Junghans
2013-03-09  1:48 Christoph Junghans
2013-03-06  2:04 Christoph Junghans
2013-02-12  4:21 Christoph Junghans
2013-01-30  3:29 Christoph Junghans
2013-01-30  3:29 Christoph Junghans
2013-01-28  4:48 Christoph Junghans
2013-01-21 20:30 Christoph Junghans
2013-01-21 19:19 Christoph Junghans
2013-01-21 14:33 Alexey Shvetsov
2013-01-21 14:00 Alexey Shvetsov
2013-01-18  2:58 Christoph Junghans
2013-01-18  1:56 Christoph Junghans
2012-12-30 23:31 Christoph Junghans
2012-12-29 22:59 Christoph Junghans
2012-12-27 21:44 Christoph Junghans
2012-12-26 22:36 Christoph Junghans
2012-12-26 18:58 Christoph Junghans
2012-12-26  3:59 Christoph Junghans
2012-12-26  1:03 Christoph Junghans
2012-12-22 19:46 Christoph Junghans
2012-12-20  5:51 Christoph Junghans
2012-12-08 22:15 Christoph Junghans
2012-11-30 21:18 Christoph Junghans
2012-11-27  5:43 Christoph Junghans
2012-11-19  0:48 Christoph Junghans
2012-10-04 14:39 Christoph Junghans
2012-10-03 14:54 Christoph Junghans
2012-08-09  5:15 Christoph Junghans
2012-07-25  1:25 Christoph Junghans
2012-06-19 14:10 Alexey Shvetsov
2012-06-11  2:15 Christoph Junghans
2012-04-28  1:21 Christoph Junghans
2012-04-19 19:43 Alexey Shvetsov
2012-03-04  1:23 Christoph Junghans
2012-03-04  1:23 Christoph Junghans
2012-02-12  1:34 Christoph Junghans
2012-02-05 21:31 Christoph Junghans
2012-02-05  0:30 Christoph Junghans
2011-09-28  7:32 Christoph Junghans
2011-09-10 14:52 Christoph Junghans
2011-07-18 18:30 Christoph Junghans
2011-06-25 17:22 Justin Lecher
2011-06-25 12:58 Christoph Junghans
2011-06-21 20:26 Christoph Junghans
2011-06-21 11:54 Justin Lecher
2011-06-19 20:28 Christoph Junghans
2011-05-01 15:13 Christoph Junghans
2011-04-10 12:28 Christoph Junghans
2011-03-17 23:18 Alexey Shvetsov
2011-03-08 20:59 Christoph Junghans
2011-03-07 12:01 Justin Lecher
2011-03-01 15:31 Alexey Shvetsov
2011-02-19 14:50 Christoph Junghans
2011-02-17 22:29 Christoph Junghans
2011-02-14 21:00 Christoph Junghans
2011-02-13 17:27 Christoph Junghans

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