1 files changed, 104 insertions, 0 deletions
diff --git a/sci-physics/elk/elk-1.3.15.ebuild b/sci-physics/elk/elk-1.3.15.ebuild
new file mode 100644
index 000000000..214bbea65
--- /dev/null
+++ b/sci-physics/elk/elk-1.3.15.ebuild
@@ -0,0 +1,104 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="3"
+
+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 test"
+
+RDEPEND="lapack? ( virtual/blas
+		virtual/lapack )
+	libxc? ( =sci-libs/libxc-1.0[fortran] )
+	mpi? ( virtual/mpi )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig"
+
+pkg_setup() {
+	fortran-2_pkg_setup
+	if use openmp; then
+		tc-has-openmp || \
+		die "Please select an openmp capable compiler like gcc[openmp]"
+	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/' "${S}/src/Makefile"
+	fi
+}
+
+src_configure() {
+	if use mpi; then
+		MY_FC="mpif90"
+		MY_CC="mpicc"
+		MY_CXX="mpic++"
+	else
+		MY_FC="$(tc-getFC)"
+		MY_CC="$(tc-getCC)"
+		MY_CXX="$(tc-getCXX)"
+	fi
+	if use openmp; then
+		MY_FC="${MY_FC} -fopenmp"
+		MY_CC="${MY_CC} -fopenmp"
+		MY_CXX="${MY_CXX} -fopenmp"
+	fi
+	MY_FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}"
+	MY_FCFLAGS="${MY_FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude"
+	MY_CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}"
+	MY_CXXFLAGS="${CXXFLAGS:- ${CFLAGS:- -O3 -funroll-loops -ffast-math}}"
+	echo "MAKE = make" > make.inc
+	echo "F90 = $MY_FC" >> make.inc
+	echo "F90_OPTS = $MY_FCFLAGS" >> make.inc
+	echo "F77 = $MY_FC" >> make.inc
+	echo "F77_OPTS = $MY_FCFLAGS" >> make.inc
+	echo "CC = ${MY_CC}" >> make.inc
+	echo "CXX = ${MY_CXX}" >> make.inc
+	echo "CFLAGS = ${MY_CFLAGS}" >> make.inc
+	echo "CXXFLAGS = ${MY_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/eos/eos src/spacegroup/spacegroup utilities/elk-bands
+	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
+}