1 files changed, 103 insertions, 0 deletions
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild
new file mode 100644
index 000000000000..0ce954f73374
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+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild
@@ -0,0 +1,103 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=2
+
+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
+	virtual/pkgconfig
+	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
+	# 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=${CXXFLAGS}:" \
+		lib/LocalMakefile
+}
+
+src_test() {
+	cd "${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 || die "failed in test routines"
+}
+
+src_install() {
+	emake 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
+		emake -j1 all || die "failed to generate documentation"
+		doman man/man1/* 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
+}