1 files changed, 115 insertions, 0 deletions
diff --git a/sci-physics/elk/elk-1.4.18.ebuild b/sci-physics/elk/elk-1.4.18.ebuild
new file mode 100644
index 000000000..27b3f3af5
--- /dev/null
+++ b/sci-physics/elk/elk-1.4.18.ebuild
@@ -0,0 +1,115 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit eutils fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW) code with advanced features."
+HOMEPAGE="http://elk.sourceforge.net/"
+SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="-debug lapack libxc mpi openmp perl test"
+
+RDEPEND="lapack? ( virtual/blas
+		virtual/lapack )
+	libxc? ( =sci-libs/libxc-1*[fortran] )
+	mpi? ( virtual/mpi )"
+DEPEND="${RDEPEND}
+	perl? ( dev-lang/perl )
+	dev-util/pkgconfig"
+
+DOCS=( README  )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+	# fortran-2.eclass does not handle mpi wrappers
+	if use mpi; then
+		export FC="mpif90"
+		export F77="mpif77"
+		export CC="mpicc"
+		export CXX="mpic++"
+	else
+		tc-export FC F77 CC CXX
+	fi
+
+	if use openmp; then
+		FORTRAN_NEED_OPENMP=1
+	fi
+
+	fortran-2_pkg_setup
+
+	if use openmp; then
+		export FC="${FC} -fopenmp"
+		export F77="${F77} -fopenmp"
+		export CC="${CC} -fopenmp"
+		export CXX="${CXX} -fopenmp"
+	fi
+}
+
+src_prepare() {
+	if use libxc; then
+		sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile"
+	fi
+	if use mpi; then
+		sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile"
+	fi
+}
+
+src_configure() {
+	FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}"
+	FCFLAGS="${FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude"
+	CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}"
+	CXXFLAGS="${CXXFLAGS:- ${CFLAGS}}"
+	export FCFLAGS CFLAGS CXXFLAGS
+	echo "MAKE = make" > make.inc
+	echo "F90 = $FC" >> make.inc
+	echo "F90_OPTS = $FCFLAGS" >> make.inc
+	echo "F77 = $FC" >> make.inc
+	echo "F77_OPTS = $FCFLAGS" >> make.inc
+	echo "CC = ${CC}" >> make.inc
+	echo "CXX = ${CXX}" >> make.inc
+	echo "CFLAGS = ${CFLAGS}" >> make.inc
+	echo "CXXFLAGS = ${CXXFLAGS}" >> make.inc
+	echo "LD = $(tc-getLD)" >> make.inc
+	echo "AR = ar" >> make.inc
+	echo "LIB_SYS = " >> make.inc
+	if use lapack; then
+		echo "LIB_LPK = $(pkg-config --libs lapack)" >> make.inc
+	else
+		echo "LIB_LPK = lapack.a blas.a" >> make.inc
+	fi
+	echo "LIB_FFT = fftlib.a" >> make.inc
+	if use libxc; then
+		echo "LIB_XC = -L/usr/$(get_libdir) -lxc" >> make.inc
+		echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >>make.inc
+	fi
+}
+
+src_compile() {
+	emake -j1 || die "make failed"
+}
+
+src_test() {
+	emake test
+}
+
+src_install() {
+	dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup
+	dobin utilities/elk-bands
+	use perl && dobin utilities/xps_exc.pl utilities/se.pl
+	dodoc README
+	for doc in docs/*; do
+		dodoc $doc
+	done
+	insinto /usr/share/${P}
+	doins -r species
+	doins -r utilities
+	doins -r examples
+	doins -r tests
+}