1 files changed, 96 insertions, 0 deletions
diff --git a/sci-physics/openmx/openmx-3.6.ebuild b/sci-physics/openmx/openmx-3.6.ebuild
new file mode 100644
index 000000000..78f65a3c0
--- /dev/null
+++ b/sci-physics/openmx/openmx-3.6.ebuild
@@ -0,0 +1,96 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit eutils multilib toolchain-funcs
+
+DESCRIPTION="Open source package for Material eXplorer using DFT, norm-conserving
+pseudopotentials, and pseudo-atomic localized basis functions."
+HOMEPAGE="http://www.openmx-square.org/"
+SRC_URI="http://www.openmx-square.org/${PN}${PV}.tar.gz
+		http://www.openmx-square.org/bugfixed/11Nov14/patch${PV}.1.tar.gz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="-debug mpi openmp test"
+S="${WORKDIR}/${PN}${PV}"
+
+RDEPEND="virtual/blas
+		virtual/lapack
+		sci-libs/fftw:3
+		mpi? ( virtual/mpi
+		     sci-libs/fftw:3[mpi] )
+		openmp? ( sys-devel/gcc[openmp]
+		     sci-libs/fftw:3[openmp] )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig"
+
+
+pkg_setup() {
+	if use mpi; then
+		export CC="mpicc"
+	else
+		tc-export CC
+	fi
+
+	if use openmp; then
+		export CC="${CC} -fopenmp"
+	fi
+}
+
+src_prepare() {
+	cd "${WORKDIR}"
+	mv *.out "${PN}${PV}"/work/input_example
+	mv *.[hc] "${PN}${PV}"/source
+}
+
+src_configure() {
+	CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}"
+	local FFTW_FLAVOUR=fftw3
+	if use openmp; then
+	   FFTW_FLAVOUR=fftw3_omp
+	else
+	   export CFLAGS="${CFLAGS} -Dnoomp"
+	fi
+	if use mpi; then
+	   FFTW_FLAVOUR=fftw3_mpi
+	else
+	   export CFLAGS="${CFLAGS} -Dnompi"
+	fi
+	CFLAGS="${CFLAGS} $(pkg-config --cflags lapack)"
+	CFLAGS="${CFLAGS} $(pkg-config --cflags ${FFTW_FLAVOUR})"
+	export CFLAGS
+
+	local MX_LIB="$(pkg-config --static --libs lapack)"
+	local MX_LIB="${MX_LIB} $(pkg-config --static --libs ${FFTW_FLAVOUR})"
+
+	sed -i -e "s%^CC *=.*$%CC  = ${CC} ${CFLAGS}%" \
+	    -e "s%^LIB *=.*$%LIB = ${MX_LIB}%" \
+	    source/makefile
+}
+
+src_compile() {
+	cd source
+	emake || die "make failed"
+}
+
+src_test() {
+	cd work
+	../source/openmx -runtest
+}
+
+src_install() {
+	insinto /usr/share/${P}
+	doins -r DFT_DATA11
+	cd work
+	insinto /usr/share/${P}/examples
+	doins -r *
+	cd ../source
+	dodir /usr/bin
+	emake DESTDIR="${D}/usr/bin" install
+	dodoc "${S}/${PN}${PV}.pdf"
+	use test && dodoc "${S}"/work/runtest.result
+}
+\ No newline at end of file