abinit-5.6.5-r2.ebuild

abinit-5.6.5-r2.ebuild (text/plain), 4.32 KB, created by Honza Macháček on 2009-04-12 20:42:29 UTC

# Copyright 1999-2009 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2

inherit fortran toolchain-funcs

DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
HOMEPAGE="http://www.abinit.org/"
SRC_URI="ftp://ftp.abinit.org/pub/abinitio/ABINIT_v${PV}/${P}.tar.gz"

LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~ppc ~x86"
IUSE="mpi fox netcdf etsf_io libxc bigdft wannier90 test"

RDEPEND="virtual/blas
	virtual/lapack
	mpi? ( virtual/mpi )
	fox? ( sci-libs/fox )
	netcdf? ( sci-libs/netcdf )
	etsf_io? ( sci-libs/etsf_io )
	libxc? ( =sci-libs/libxc-0.9-r1 )
	bigdft? ( =sci-libs/bigdft-1.0.1 )
	wannier90? ( sci-libs/wannier90 )"
DEPEND="${RDEPEND}"

# F90 code, g77 won't work
FORTRAN="gfortran ifc mpif90"

pkg_setup() {
	fortran_pkg_setup

	# Doesn't compile with gcc-4.0, only >=4.1
	local diemsg="Requires gcc-4.1 or newer"
	if [[ "${FORTRANC}" = "gfortran" ]]; then
		if [[ $(gcc-major-version) -eq 4 ]] \
			&& [[ $(gcc-minor-version) -lt 1  ]]; then
				die "${diemsg}"
		fi
	fi

	if use etsf_io && ! use netcdf; then
		eerror "USE etsf_io depends on USE netcdf, but USE netcdf disabled"
		eerror "Pleas, enable USE netcdf or disable USE etsf_io"
		die
	fi
}

src_unpack() {
	unpack ${A}
	cd "${S}"
	epatch "${FILESDIR}"/5.3.4-change-default-directories.patch
	epatch "${FILESDIR}"/5.6.4-FoX.patch

	# Yea for breaking compatibility with no ChangeLog entry in 2.60
	if has_version '>=sys-devel/autoconf-2.60'; then
		sed -i -e "s:_AC_SRCPATHS:_AC_SRCDIRS:g" config/m4/init.m4
	fi

	eautoreconf
}

src_compile() {
	local FoX_fcflags=""
	local FoX_libs=""
	if use fox; then
		FoX_fcflags=`FoX-config --fcflags`
		FoX_libs="-L/usr/lib `FoX-config --libs \
			|sed -e's/\S*\/lib\([^/]\+\>\)\.a/-l\1/g'`"
	fi

# --with-<plugin>-includes apparently not respected
# passing -I/usr/lib/finclude with FFLAGS
#		--with-plugins-prefix=/usr \
	econf \
		$(use_enable mpi) \
		$(use_enable fox) \
		$(use_enable netcdf) \
		$(use_enable etsf_io etsf-io) \
		$(use_enable libxc etsf-xc) \
		$(use_enable bigdft) \
		$(use_enable wannier90) \
		--with-linalg-libs="`pkg-config --libs lapack`" \
		--with-fox-includes="${FoX_fcflags}" \
		--with-fox-libs="${FoX_libs}" \
		--with-netcdf-includes="-I/usr/include" \
		--with-netcdf-libs="-L/usr/lib -lnetcdff" \
		--with-etsf-io-includes="-I/usr/lib/finclude" \
		--with-etsf-io-libs="-L/usr/lib -letsf_io -letsf_io_low_level -letsf_io_utils" \
		--with-etsf-xc-includes="-I/usr/lib/finclude" \
		--with-etsf-xc-libs="-L/usr/lib -lxc -lstring_f" \
		--with-bigdft-includes="-I/usr/include/gcc" \
		--with-bigdft-libs="-L/usr/lib -lpoissonsolver -lbigdft" \
		--with-wannier90="/usr/bin/wannier90.x" \
		--with-wannier90-includes="-I/usr/lib/finclude" \
		--with-wannier90-libs="-L/usr/lib -lwannier" \
		--with-cc-optflags="${CFLAGS}" \
		--with-fc-optflags="${FFLAGS}" \
		--with-fc-ld-optlibs='-lpthread' \
		FC="${FORTRANC}" \
		CC="$(tc-getCC)" \
		LD="$(tc-getLD)" \
		|| die "configure failed"

	if use mpi; then
		emake multi || die "make multi failed"
	else
		emake || die "make failed"
	fi
}

src_test() {
	einfo "The tests take quite a while, on the order of 1-2 hours"
	einfo "on an Intel Penryn (2.5 GHz)."
	cd "${S}"/tests
	emake tests_dev

	local REPORT
	for REPORT in $(find . -name report); do
		REPORT=${REPORT#*/}
		elog "Parameters and unusual results for ${REPORT%%/*} tests"
		while read line; do
			elog "${line}"
			echo "${line}" >>tests_summary.txt
		done \
			< <(grep -v -e succeeded -e passed ${REPORT})
	done

	local testdir
	find . -name ",,test*" -print | \
		while read testdir; do
			if [ -e tests_summary.tar ]; then
				tar rvf tests_summary.tar ${testdir}
			else tar cvf tests_summary.tar ${testdir}
			fi
		done
	gzip tests_summary.tar

	elog "The full test results will be installed as summary_tests.tar.gz."
	elog "Also a concise report tests_summary.txt is installed."
}

src_install() {
	emake DESTDIR="${D}" install || die "make install failed"

	if use test; then
		dodoc tests/tests_summary.txt || die "Copying tests summary failed"
		dodoc tests/summary_tests.tar.gz || die "Copying tests summary failed"
	fi

	dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
}

pkg_postinst() {
	if use test; then
		elog "The full test results will be installed as summary_tests.tar.gz."
		elog "Also a concise report tests_summary.txt is installed."
	fi
}