# 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="https://downloads.sourceforge.net/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."
}