sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild


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# Copyright 1999-2013 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 1.10 2013/02/27 14:38:40 jlec Exp $

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 threads tk"

RDEPEND="
	virtual/blas
	virtual/lapack
	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_unpack() {
	unpack ${A}
	cd "${S}"

	# 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
}

src_compile() {
	# Only shared will work on ppc64 - bug #62124
	# But we always want shared libraries
	econf \
		$(use_enable threads) \
		--enable-shared \
		${myconf}

	sed \
		-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
	emake -j1 check0 || die "failed in test routines"
}

src_install() {
	emake -j1 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
}