sci-physics/elk updated to 2.1.25. OpenMP detection improved, python script installation added, obsolete usage of LIBDIR/finclude removed.

Package-Manager: portage-2.1.12.13

4 files changed, 149 insertions, 0 deletions

diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 2a837bcdd..9f01d7650 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -2,6 +2,13 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*elk-2.1.25 (23 Jul 2013)
+
+  23 Jul 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-2.1.25.ebuild,
+  metadata.xml:
+  Version bump to 2.1.25. OpenMP detection improved, python script installation
+  added, obsolete usage of LIBDIR/finclude removed.
+
   18 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz> elk-1.4.22.ebuild:
   The dependency on sci-libs/libxc adapted to its recent change in the upgrade
   of sci-physics/abinit & friends.
diff --git a/sci-physics/elk/Manifest b/sci-physics/elk/Manifest
index 9d7ce0e72..d2413cac9 100644
--- a/sci-physics/elk/Manifest
+++ b/sci-physics/elk/Manifest
@@ -1 +1,2 @@
 DIST elk-1.4.22.tgz 1866287 SHA256 bc8b70d42924c77c9328418bd133285fe2caa4a8b14df4016eecff647ca15ec0 SHA512 7c512ac6738d883fe1c76964c8bd44ef34269f58f4c8d97ee63949949391ef1040dc41cf0c2626492f6c94649b696d7b67eef8292011dc75c312a3c4b3c21da6 WHIRLPOOL 392804fc8bc3ce03208f9689ffafb84d4a61b343d80c09d787adcd23f25ab824dd0d6477bbad41ae2e61ab0acc9cba2f965d6c576fd7d69bb976fd29770e4a1d
+DIST elk-2.1.25.tgz 1932025 SHA256 66a50eff4c9aad02a3e0b0719a6c22d072ade33675045887348631116c4176fb SHA512 ef121946f992a6de2d05681a08a94a50eeab72d0dc6cc81de82ccd3460020eccd266f5f584e7e52c8c79eb8ad1d29ed8a0decc9fa0ecf9ae07fb54c3235b389c WHIRLPOOL fb7a888358aa8f4af185d20f8c17ea7ed8957e9bb5cbc366fd55db504e54b0095133496f5556e1e1137989b518f1b1d7b76457641f4eb04510eb36ec474dfe57
diff --git a/sci-physics/elk/elk-2.1.25.ebuild b/sci-physics/elk/elk-2.1.25.ebuild
new file mode 100644
index 000000000..ebab9ffa3
--- /dev/null
+++ b/sci-physics/elk/elk-2.1.25.ebuild
@@ -0,0 +1,131 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
+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 python test"
+
+RDEPEND="
+	lapack? (
+		virtual/blas
+		virtual/lapack )
+	libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )
+	perl? ( dev-lang/perl )
+	python? ( dev-lang/python )
+	mpi? ( virtual/mpi )"
+DEPEND="${RDEPEND}
+	virtual/pkgconfig"
+
+DOCS=( README  )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+	# fortran-2.eclass does not handle mpi wrappers
+	if use mpi; then
+		export FC="mpif90"
+		export F77="mpif77"
+		export CC="mpicc"
+		export CXX="mpic++"
+	else
+		tc-export FC F77 CC CXX
+	fi
+
+	use openmp && FORTRAN_NEED_OPENMP=1
+
+	fortran-2_pkg_setup
+
+	if use openmp; then
+		# based on _fortran-has-openmp() of fortran-2.eclass
+		local openmp=""
+		local fcode=ebuild-openmp-flags.f
+		local _fc=$(tc-getFC)
+
+		pushd "${T}"
+		cat <<- EOF > "${fcode}"
+		1     call omp_get_num_threads
+		2     end
+		EOF
+
+		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+			"${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
+		done
+
+		rm -f "${fcode}.*"
+		popd
+
+		append-flags "${openmp}"
+	fi
+}
+
+src_prepare() {
+	rm -rf src/{BLAS,LAPACK} || die
+	if use libxc; then
+		sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" || die
+	fi
+	if use mpi; then
+		sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" || die
+	fi
+
+	sed \
+		-e "s: -o : ${LDFLAGS} -o :g" \
+		-i src/{,eos,spacegroup}/Makefile || die
+}
+
+src_configure() {
+	append-fflags -I/usr/include
+
+	cat > make.inc <<- EOF
+	MAKE = make
+	F90 = $(tc-getFC)
+	F90_OPTS = ${FCFLAGS}
+	F77 = $(tc-getF77)
+	F77_OPTS = ${FFLAGS}
+	CC = $(tc-getCC)
+	CXX = $(tc-getCXX)
+	CFLAGS = ${CFLAGS}
+	CXXFLAGS = ${CXXFLAGS}
+	LD = $(tc-getLD)
+	AR = $(tc-getAR)
+	LIB_SYS =
+	LIB_LPK = $($(tc-getPKG_CONFIG) --libs lapack)
+	LIB_FFT = fftlib.a
+	EOF
+
+	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
+}
+
+MAKEOPTS+=" -j1"
+
+src_compile() {
+	emake -C src fft
+	emake -C src elk
+	emake -C src/eos
+	emake -C src/spacegroup
+}
+
+src_install() {
+	dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup
+	dobin utilities/elk-bands/elk-bands
+	use perl && dobin utilities/xps/xps_exc.pl utilities/wien2k-elk/se.pl
+	use python && dobin utilities/blocks2columns/blocks2columns.py
+	dodoc README
+	for doc in docs/*; do
+		dodoc $doc
+	done
+	insinto /usr/share/${P}
+	doins -r species utilities examples tests
+}
diff --git a/sci-physics/elk/metadata.xml b/sci-physics/elk/metadata.xml
index 992e40730..a7ed67ff3 100644
--- a/sci-physics/elk/metadata.xml
+++ b/sci-physics/elk/metadata.xml
@@ -10,4 +10,14 @@ Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW)
    Use sci-libs/libxc library of exchange-correlation functionals by ETSF.
   </flag>
   </use>
+  <use>
+    <flag name="perl">
+   Install perl scripts.
+  </flag>
+  </use>
+  <use>
+    <flag name="python">
+   Install python scripts.
+  </flag>
+  </use>
 </pkgmetadata>