# Copyright 1999-2013 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Id$ 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 }