1 files changed, 151 insertions, 0 deletions
diff --git a/sci-physics/openmx/openmx-3.9.ebuild b/sci-physics/openmx/openmx-3.9.ebuild
new file mode 100644
index 000000000..dd2aa4975
--- /dev/null
+++ b/sci-physics/openmx/openmx-3.9.ebuild
@@ -0,0 +1,151 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit multilib toolchain-funcs flag-o-matic fortran-2
+
+DESCRIPTION="Material eXplorer"
+HOMEPAGE="http://www.openmx-square.org/" # no https, SSL invalid
+SRC_URI="http://t-ozaki.issp.u-tokyo.ac.jp/${PN}${PV}.tar.gz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS=""
+
+IUSE="debug openmp test"
+
+RDEPEND="
+	virtual/blas
+	virtual/lapack
+	virtual/mpi
+	sci-libs/fftw:3.0[mpi,openmp?]"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+S="${WORKDIR}/${PN}${PV}/source"
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+	# Link in the GNU Fortran library for Fortran code.
+	# Other compilers may need other hacks.
+	FC_LIB=""
+	if [[ $(tc-getCC)$ == *gcc* ]]; then
+		FC_LIB="-lgfortran"
+	fi
+	export FC_LIB
+
+	export CC="mpicc"
+	export FC="mpif90"
+
+	if use openmp; then FORTRAN_NEED_OPENMP=1; fi
+
+	fortran-2_pkg_setup
+
+	if use openmp; then
+		# based on _fortran-has-openmp() of fortran-2.eclass
+		local code=ebuild-openmp-flags
+		local ret
+		local openmp
+
+		pushd "${T}"
+		cat <<- EOF > "${code}.c"
+		# include <omp.h>
+		main () {
+			int nthreads;
+			nthreads=omp_get_num_threads();
+		}
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			${CC} ${openmp} "${code}.c" -o "${code}.o" &>> "${T}"/_c_compile_test.log
+			ret=$?
+			(( ${ret} )) || break
+		done
+
+		rm -f "${code}.*"
+		popd
+
+		if (( ${ret} )); then
+			die "Please switch to an openmp compatible C compiler"
+		else
+			export CC="${CC} ${openmp}"
+		fi
+
+		pushd "${T}"
+		cat <<- EOF > "${code}.f"
+		1     call omp_get_num_threads
+		2     end
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			${FC} ${openmp} "${code}.f" -o "${code}.o" &>> "${T}"/_f_compile_test.log
+			ret=$?
+			(( ${ret} )) || break
+		done
+
+		rm -f "${code}.*"
+		popd
+
+		if (( ${ret} )); then
+			die "Please switch to an openmp compatible fortran compiler"
+		else
+			export FC="${FC} ${openmp}"
+		fi
+	fi
+
+}
+
+src_configure() {
+	local FFTW_FLAVOUR=fftw3
+	if use openmp; then
+	   FFTW_FLAVOUR=fftw3_omp
+	else
+	   append-cflag -Dnoomp
+	fi
+	append-cflags $($(tc-getPKG_CONFIG) --cflags lapack)
+	append-cflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
+
+	append-fflags -I/usr/include
+	append-fflags $($(tc-getPKG_CONFIG) --cflags lapack)
+	append-fflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
+
+	# otherwise we get Error: Rank mismatch between actual argument
+	# at (1) and actual argument at (2) (rank-1 and scalar)
+	append-fflags -fallow-argument-mismatch
+
+	local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
+	MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs ${FFTW_FLAVOUR})"
+	MX_LIB="${MX_LIB} $(mpif90 -showme:link)"
+
+	sed \
+		-e "s%^CC *=.*$%CC  = ${CC} ${CFLAGS}%" \
+		-e "s%^FC *=.*$%FC  = ${FC} ${FCFLAGS}%" \
+		-e "s%^LIB *=.*$%LIB = ${MX_LIB} ${FC_LIB}%" \
+		-i makefile || die
+}
+
+src_compile() {
+	# does not properly parallelize
+	# file 1 says can't find file 2
+	# and at the same time file 2 can't find file 3
+	emake -j1
+}
+
+src_test() {
+	cd ../work
+	../source/openmx -runtest || die
+}
+
+src_install() {
+	insinto /usr/share/${P}
+	doins -r DFT_DATA19
+	cd ../work
+	insinto /usr/share/${P}/examples
+	doins -r *
+	cd ../source
+	emake DESTDIR="${D}/usr/bin" install
+	dodoc "${S}/${PN}${PV%.?}.pdf"
+	use test && dodoc "${S}"/work/runtest.result
+}