| # Copyright 1999-2013 Gentoo Foundation |
| # Distributed under the terms of the GNU General Public License v2 |
| # $Id$ |
| |
| 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 |
| virtual/pkgconfig |
| 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 check1 |
| } |
| |
| 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 |
| } |
