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# Copyright 1999-2024 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
inherit autotools toolchain-funcs
DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
HOMEPAGE="http://www.mpqc.org/"
SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
IUSE="doc mpi threads tk"
RDEPEND="
virtual/blas
virtual/lapack
mpi? ( virtual/mpi[cxx] )
tk? ( dev-lang/tk:0 )"
DEPEND="${RDEPEND}"
BDEPEND="
dev-lang/perl
app-alternatives/lex
virtual/pkgconfig
doc? (
app-text/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
"${FILESDIR}"/${P}-wformat-security.patch
"${FILESDIR}"/${P}-MPI-3.0.patch
)
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
default
eautoreconf
}
src_configure() {
tc-export CC CXX
if use mpi; then
export CC=mpicc
export CXX=mpicxx
fi
econf \
--enable-shared \
$(use_enable threads) \
$(use_enable mpi parallel)
sed \
-e "s|^CFLAGS =.*$|CFLAGS=${CFLAGS}|" \
-e "s|^FFLAGS =.*$|FFLAGS=${FFLAGS:- -O2}|" \
-e "s|^CXXFLAGS =.*$|CXXFLAGS=${CXXFLAGS}|" \
-i lib/LocalMakefile || die
}
src_test() {
# we'll only run the small test set, since the
# medium and large ones take >10h and >24h on my
# 1.8Ghz P4M
emake -C src/bin/mpqc/validate -j1 check1
}
src_install() {
emake installroot="${D}" install install_devel install_inc
dodoc CHANGES CITATION README
# make extended docs
if use doc; then
cd doc || die
emake all
doman man/man1/* man/man3/*
dodoc -r html
fi
find "${ED}" -name '*.la' -delete || die
}
pkg_postinst() {
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."
}
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