Use pkg-config for blas/lapack detection, #262143

Package-Manager: portage-2.2.0_alpha45/cvs/Linux x86_64

6 files changed, 202 insertions, 34 deletions

diff --git a/sci-chemistry/mpqc/ChangeLog b/sci-chemistry/mpqc/ChangeLog
index 775620ab1343..8a1f373bed29 100644
--- a/sci-chemistry/mpqc/ChangeLog
+++ b/sci-chemistry/mpqc/ChangeLog
@@ -1,6 +1,13 @@
 # ChangeLog for sci-chemistry/mpqc
-# Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.22 2010/12/16 15:19:28 jlec Exp $
+# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.23 2011/07/17 12:50:56 jlec Exp $
+
+*mpqc-2.3.1-r3 (17 Jul 2011)
+
+  17 Jul 2011; Justin Lecher <jlec@gentoo.org> mpqc-2.3.1-r1.ebuild,
+  mpqc-2.3.1-r2.ebuild, +mpqc-2.3.1-r3.ebuild, +files/mpqc-2.3.1-blas.patch,
+  metadata.xml:
+  Use pkg-config for blas/lapack detection, #262143
 
   16 Dec 2010; Justin Lecher <jlec@gentoo.org> mpqc-2.3.1-r1.ebuild,
   mpqc-2.3.1-r2.ebuild:
diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch
new file mode 100644
index 000000000000..b99c82fb71da
--- /dev/null
+++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch
@@ -0,0 +1,55 @@
+ configure.in |   36 +++---------------------------------
+ 1 files changed, 3 insertions(+), 33 deletions(-)
+
+diff --git a/configure.in b/configure.in
+index ee82977..caae1f9 100644
+--- a/configure.in
++++ b/configure.in
+@@ -1487,44 +1487,14 @@ AC_LANG_CPLUSPLUS
+ LIBSSAV="$LIBS"
+ LIBS="$LIBSSAV $FLIBS"
+ 
+-LIBBLAS=""
+-F77_DGEMM=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DAXPY`
+-AC_CHECK_FUNC($F77_DGEMM,HAVE_BLAS=yes,[
+-  AC_CHECK_LIB(essl,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lessl"],
+-    AC_CHECK_LIB(blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lblas"])
+-  )]
+-)
+-if test X$HAVE_BLAS != Xyes; then
+-  LIBSSAV2="$LIBS"
+-  LIBS="-latlas $LIBS"
+-  AC_CHECK_LIB(f77blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lf77blas -latlas"],
+-               LIBS="$LIBSSAV2")
+-fi
+-AC_SUBST(HAVE_BLAS)
+-if test X$HAVE_BLAS != Xyes; then
+-  echo "WARNING: Could not link to the BLAS library.  It can be obtained at"
+-  echo "http://www.netlib.org/blas.  Use --with-libdirs and/or --with-libs"
+-  echo "to specify the name of the library."
+-  AC_MSG_ERROR([BLAS is required to complete the build])
+-fi
++PKG_CHECK_MODULES([BLAS], [blas], [LIBBLAS="${BLAS_LIBS}"])
+ 
+ LIBS="$LIBSSAV $LIBBLAS $FLIBS"
+ 
+-LIBLAPACK=""
+-F77_DGESVD=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DGESVD`
+-AC_CHECK_FUNC($F77_DGESVD,HAVE_LAPACK=yes,[
+-  AC_CHECK_LIB(lapack,$F77_DGESVD,[HAVE_LAPACK=yes;LIBLAPACK="-llapack"]
+-  )]
+-)
+-AC_SUBST(HAVE_LAPACK)
+-if test X$HAVE_LAPACK != Xyes; then
+-  echo "Could not link to the LAPACK library.  It can be obtained at"
+-  echo "http://www.netlib.org/lapack.  Use --with-libdirs and/or --with-libs"
+-  echo "to specify the name of the library."
+-  AC_MSG_ERROR([LAPACK is required to complete the build])
+-fi
++PKG_CHECK_MODULES([LAPACK], [lapack], [LIBLAPACK="${LAPACK_LIBS}"])
+ 
+ FLIBS="$LIBLAPACK $LIBBLAS $FLIBS"
++
+ AC_LANG_RESTORE
+ 
+ dnl ----------- check for Scalable BLAS library --------------
diff --git a/sci-chemistry/mpqc/metadata.xml b/sci-chemistry/mpqc/metadata.xml
index dafc7c94643e..ed0fef59f844 100644
--- a/sci-chemistry/mpqc/metadata.xml
+++ b/sci-chemistry/mpqc/metadata.xml
@@ -1,9 +1,9 @@
 <?xml version="1.0" encoding="UTF-8"?>
 <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
 <pkgmetadata>
-    <maintainer>
-        <email>markusle@gentoo.org</email>
-        <name>Markus Dittrich</name>
-    </maintainer>
+	<maintainer>
+		<email>markusle@gentoo.org</email>
+		<name>Markus Dittrich</name>
+	</maintainer>
 	<herd>sci-chemistry</herd>
 </pkgmetadata>
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
index 74f12add7301..49e032af60ec 100644
--- a/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
@@ -1,6 +1,6 @@
-# Copyright 1999-2010 Gentoo Foundation
+# Copyright 1999-2011 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild,v 1.8 2010/12/16 15:19:28 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild,v 1.9 2011/07/17 12:50:56 jlec Exp $
 
 DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
 HOMEPAGE="http://www.mpqc.org/"
@@ -8,18 +8,19 @@ SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
 
 LICENSE="GPL-2"
 SLOT="0"
-# Should work on x86, amd64 and ppc, at least
 KEYWORDS="amd64 ppc ppc64 x86"
 IUSE="doc threads tk"
 
-RDEPEND="virtual/blas
+RDEPEND="
+	virtual/blas
 	virtual/lapack
 	tk? ( dev-lang/tk )"
 DEPEND="${RDEPEND}
 	sys-devel/flex
 	dev-lang/perl
-	>=sys-apps/sed-4
-	doc? ( app-doc/doxygen
+	sys-apps/sed
+	doc? (
+		app-doc/doxygen
 		media-gfx/graphviz )"
 
 src_unpack() {
@@ -28,7 +29,8 @@ src_unpack() {
 
 	# do not install tkmolrender if not requested
 	if ! use tk; then
-		sed -e "s:.*/bin/molrender/tkmolrender.*::" \
+		sed \
+			-e "s:.*/bin/molrender/tkmolrender.*::" \
 			-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
 			-e "s:/bin/rm -f tkmolrender::" \
 			-i "./src/bin/molrender/Makefile" \
@@ -42,9 +44,10 @@ src_compile() {
 	econf \
 		$(use_enable threads) \
 		--enable-shared \
-		${myconf} || die "configure failed"
+		${myconf}
 
-	sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
+	sed \
+		-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
 		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
 		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
 		lib/LocalMakefile
@@ -57,11 +60,11 @@ src_test() {
 	# we'll only run the small test set, since the
 	# medium and large ones take >10h and >24h on my
 	# 1.8Ghz P4M
-	make check0 || die "failed in test routines"
+	emake -j1 check0 || die "failed in test routines"
 }
 
 src_install() {
-	make installroot="${D}" install install_devel install_inc \
+	emake -j1 installroot="${D}" install install_devel install_inc \
 		|| die "install failed"
 
 	dodoc CHANGES CITATION README || die "failed to install docs"
@@ -69,8 +72,8 @@ src_install() {
 	# make extended docs
 	if use doc; then
 		cd "${S}"/doc
-		make all || die "failed to generate documentation"
-		doman man/man1/* && doman man/man3/* || \
+		emake -j1 all || die "failed to generate documentation"
+		doman man/man1/* man/man3/* || \
 			die "failed to install man pages"
 		dohtml -r html/
 	fi
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild
index 2040198dcd4a..92c858c611fa 100644
--- a/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild
@@ -1,6 +1,6 @@
-# Copyright 1999-2010 Gentoo Foundation
+# Copyright 1999-2011 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild,v 1.4 2010/12/16 15:19:28 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild,v 1.5 2011/07/17 12:50:56 jlec Exp $
 
 EAPI=2
 
@@ -23,18 +23,20 @@ RDEPEND="
 DEPEND="${RDEPEND}
 	dev-lang/perl
 	sys-devel/flex
-	>=sys-apps/sed-4
-	doc? ( app-doc/doxygen
+	sys-apps/sed
+	doc? (
+		app-doc/doxygen
 		media-gfx/graphviz )"
 
 src_prepare() {
-	epatch "${FILESDIR}/${P}-as-needed.patch"
-	epatch "${FILESDIR}/${P}-respect-ldflags.patch"
-	# it's a nasty workaround rather than patch
-	epatch "${FILESDIR}/${P}-test-failure-hack.patch"
+	epatch \
+		"${FILESDIR}"/${P}-as-needed.patch \
+		"${FILESDIR}"/${P}-respect-ldflags.patch \
+		"${FILESDIR}"/${P}-test-failure-hack.patch
 	# do not install tkmolrender if not requested
 	if ! use tk; then
-		sed -e "s:.*/bin/molrender/tkmolrender.*::" \
+		sed \
+			-e "s:.*/bin/molrender/tkmolrender.*::" \
 			-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
 			-e "s:/bin/rm -f tkmolrender::" \
 			-i "./src/bin/molrender/Makefile" \
@@ -44,8 +46,7 @@ src_prepare() {
 }
 
 src_configure() {
-	tc-export CC
-	tc-export CXX
+	tc-export CC CXX
 	if use mpi; then
 		export CC=mpicc
 		export CXX=mpicxx
@@ -56,7 +57,8 @@ src_configure() {
 		--enable-shared \
 		${myconf}
 
-	sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
+	sed \
+		-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
 		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
 		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
 		lib/LocalMakefile
@@ -68,7 +70,7 @@ src_test() {
 	# we'll only run the small test set, since the
 	# medium and large ones take >10h and >24h on my
 	# 1.8Ghz P4M
-	make check0 || die "failed in test routines"
+	emake -j1 check0 || die "failed in test routines"
 }
 
 src_install() {
@@ -80,8 +82,8 @@ src_install() {
 	# make extended docs
 	if use doc; then
 		cd "${S}"/doc
-		make all || die "failed to generate documentation"
-		doman man/man1/* && doman man/man3/* || \
+		emake -j1 all || die "failed to generate documentation"
+		doman man/man1/* man/man3/* || \
 			die "failed to install man pages"
 		dohtml -r html/
 	fi
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild
new file mode 100644
index 000000000000..5956831ef6fa
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild
@@ -0,0 +1,101 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild,v 1.1 2011/07/17 12:50:56 jlec Exp $
+
+EAPI=4
+
+inherit autotools eutils toolchain-funcs
+
+DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
+HOMEPAGE="http://www.mpqc.org/"
+SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
+IUSE="doc mpi threads tk"
+
+RDEPEND="
+	virtual/blas
+	virtual/lapack
+	mpi? ( virtual/mpi[cxx] )
+	tk? ( dev-lang/tk )"
+DEPEND="${RDEPEND}
+	dev-lang/perl
+	sys-devel/flex
+	sys-apps/sed
+	doc? (
+		app-doc/doxygen
+		media-gfx/graphviz )"
+
+src_prepare() {
+	epatch \
+		"${FILESDIR}"/${P}-as-needed.patch \
+		"${FILESDIR}"/${P}-respect-ldflags.patch \
+		"${FILESDIR}"/${P}-test-failure-hack.patch \
+		"${FILESDIR}"/${P}-blas.patch
+	# do not install tkmolrender if not requested
+	if ! use tk; then
+		sed \
+			-e "s:.*/bin/molrender/tkmolrender.*::" \
+			-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
+			-e "s:/bin/rm -f tkmolrender::" \
+			-i "./src/bin/molrender/Makefile" \
+			|| die "failed to disable tkmolrender"
+	fi
+	eautoreconf
+}
+
+src_configure() {
+	tc-export CC CXX
+	if use mpi; then
+		export CC=mpicc
+		export CXX=mpicxx
+	fi
+	econf \
+		$(use_enable threads) \
+		$(use_enable mpi parallel) \
+		--enable-shared \
+		${myconf}
+
+	sed \
+		-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
+		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
+		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
+		-i lib/LocalMakefile || die
+}
+
+src_test() {
+	cd "${S}"/src/bin/mpqc/validate
+
+	# we'll only run the small test set, since the
+	# medium and large ones take >10h and >24h on my
+	# 1.8Ghz P4M
+	emake -j1 check0
+}
+
+src_install() {
+	emake installroot="${D}" install install_devel install_inc
+
+	dodoc CHANGES CITATION README
+
+	# make extended docs
+	if use doc; then
+		cd "${S}"/doc
+		emake -j1 all
+		doman man/man1/* man/man3/*
+		dohtml -r html
+	fi
+}
+
+pkg_postinst() {
+	echo
+	einfo "MPQC can be picky with regard to compilation flags."
+	einfo "If during mpqc runs you have trouble converging or "
+	einfo "experience oscillations during SCF interations, "
+	einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
+	einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
+	einfo "might help if you encounter problems with correlation "
+	einfo "consistent basis sets."
+	echo
+}