3 files changed, 115 insertions, 1 deletions
diff --git a/sci-chemistry/mpqc/ChangeLog b/sci-chemistry/mpqc/ChangeLog
index b8facb8814e5..96251aa2a67f 100644
--- a/sci-chemistry/mpqc/ChangeLog
+++ b/sci-chemistry/mpqc/ChangeLog
@@ -1,6 +1,15 @@
 # ChangeLog for sci-chemistry/mpqc
 # Copyright 2002-2006 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.10 2006/04/11 16:43:40 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.11 2006/05/13 22:21:12 spyderous Exp $
+
+*mpqc-2.3.1-r1 (13 May 2006)
+
+  13 May 2006; Donnie Berkholz <spyderous@gentoo.org>;
+  +mpqc-2.3.1-r1.ebuild:
+  Always build shared libraries, so other programs can link against them
+  without mixing PIC and non-PIC code. That breaks architectures including
+  ppc, ppc64, amd64. Do some general ebuild cleanup, and add an RDEPEND so not
+  all the build-time tools are required at runtime.
 
 *mpqc-2.3.1 (11 Apr 2006)
 
diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.3.1-r1 b/sci-chemistry/mpqc/files/digest-mpqc-2.3.1-r1
new file mode 100644
index 000000000000..976f0297cdc7
--- /dev/null
+++ b/sci-chemistry/mpqc/files/digest-mpqc-2.3.1-r1
@@ -0,0 +1,3 @@
+MD5 2f9b4f7487387730d78066a53764f848 mpqc-2.3.1.tar.bz2 2521392
+RMD160 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f mpqc-2.3.1.tar.bz2 2521392
+SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc mpqc-2.3.1.tar.bz2 2521392
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
new file mode 100644
index 000000000000..f6e9d5c83322
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
@@ -0,0 +1,102 @@
+# Copyright 1999-2006 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 1.1 2006/05/13 22:21:12 spyderous Exp $
+
+inherit fortran
+
+DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
+HOMEPAGE="http://www.mpqc.org/"
+SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
+
+LICENSE="GPL-2"
+SLOT="0"
+# Should work on x86, amd64 and ppc, at least
+KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
+IUSE="doc threads tcltk"
+
+RDEPEND="virtual/blas
+	virtual/lapack
+	tcltk? ( dev-lang/tk )"
+DEPEND="${RDEPEND}
+	sys-devel/flex
+	dev-lang/perl
+	>=sys-apps/sed-4
+	doc? ( app-doc/doxygen
+		media-gfx/graphviz )"
+
+src_unpack() {
+	unpack ${A}
+	cd "${S}"
+
+	# do not install tkmolrender if not requested
+	if ! use tcltk; 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
+}
+
+
+src_compile() {
+#	CFLAGS_SAVE=${CFLAGS}; CXXFLAGS_SAVE=${CXXFLAGS}
+
+	# Only shared will work on ppc64 - bug #62124
+	# But we always want shared libraries
+	econf \
+		$(use_enable threads) \
+		--enable-shared \
+		${myconf} || die "configure failed"
+
+	sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
+		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
+		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
+		lib/LocalMakefile
+	emake || die "emake failed"
+}
+
+
+src_test() {
+	cd "${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
+	make check0 || die "failed in test routines"
+}
+
+
+
+src_install() {
+	make installroot="${D}" install install_devel install_inc \
+		|| die "install failed"
+
+	dodoc CHANGES CITATION README || die "failed to install docs"
+
+	# make extended docs 
+	if use doc; then
+		cd "${S}"/doc
+		make all || die "failed to generate documentation"
+		doman man/man1/* && doman man/man3/* || \
+			die "failed to install man pages"
+		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
+}
+
+
+
+
+