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# Copyright 1999-2012 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 1.6 2012/11/21 10:59:07 ago Exp $
EAPI=4
AUTOTOOLS_AUTORECONF=yes
inherit autotools-utils toolchain-funcs
DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
HOMEPAGE="http://www.mpqc.org/"
SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="amd64 ppc ppc64 x86"
IUSE="doc mpi threads static-libs tk"
RDEPEND="
virtual/blas
virtual/lapack
mpi? ( virtual/mpi[cxx] )
tk? ( dev-lang/tk )"
DEPEND="${RDEPEND}
dev-lang/perl
sys-devel/flex
sys-apps/sed
doc? (
app-doc/doxygen
media-gfx/graphviz )"
PATCHES=(
"${FILESDIR}"/${P}-as-needed.patch
"${FILESDIR}"/${P}-respect-ldflags.patch
"${FILESDIR}"/${P}-test-failure-hack.patch
"${FILESDIR}"/${P}-blas.patch
)
AUTOTOOLS_IN_SOURCE_BUILD=1
DOCS=(CHANGES CITATION README)
src_prepare() {
# 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
autotools-utils_src_prepare
}
src_configure() {
tc-export CC CXX
if use mpi; then
export CC=mpicc
export CXX=mpicxx
fi
local myeconfargs=(
$(use_enable threads)
$(use_enable mpi parallel) )
autotools-utils_src_configure
sed \
-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
-i lib/LocalMakefile || die
}
src_test() {
cd "${AUTOTOOLS_BUILD_DIR}"/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() {
autotools-utils_src_install installroot="${D}" install install_devel install_inc
# make extended docs
if use doc; then
cd "${AUTOTOOLS_BUILD_DIR}"/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
}
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