sci-physics/abinit updated to 6.10.3, sci-libs/bigdft to 1.2.0.5, and sci-libs/libxc to 1.1.0

1 files changed, 86 insertions, 0 deletions

diff --git a/sci-libs/bigdft/bigdft-1.2.0.5.ebuild b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
new file mode 100644
index 000000000..43b4bd9b3
--- /dev/null
+++ b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
@@ -0,0 +1,86 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=3
+
+inherit eutils fortran-2 toolchain-funcs
+
+DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
+HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
+SRC_URI="
+	http://inac.cea.fr/L_Sim/BigDFT/${P}.tar.gz
+	http://inac.cea.fr/L_Sim/BigDFT/${PN}-1.3.2.tar.gz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda doc mpi test"
+
+RDEPEND="
+	=sci-libs/libxc-1*[fortran]
+	virtual/blas
+	virtual/fortran
+	virtual/lapack
+	mpi? ( virtual/mpi )
+	cuda? ( dev-util/nvidia-cuda-sdk )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig
+	>=sys-devel/autoconf-2.59
+	doc? ( virtual/latex-base )"
+
+src_prepare() {
+	epatch \
+		"${FILESDIR}"/${P}-0001.patch \
+		"${FILESDIR}"/${PN}-1.2.0.2-testH.patch
+
+	rm -r src/PSolver/ABINIT-common
+	mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/
+	sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \
+		src/PSolver/ABINIT-common/Makefile.*
+	sed -i -e's%config\.inc%config.h%g' \
+		src/PSolver/ABINIT-common/*.F90
+}
+
+src_configure() {
+	# fortran-2.eclass does not handle mpi wrappers
+	if use mpi; then
+		export FC="mpif90"
+		export CC="mpicc"
+	else
+		tc-export FC CC
+	fi
+
+	econf \
+		$(use_enable mpi) \
+		--enable-libpoissonsolver \
+		--enable-libbigdft \
+		--enable-binaries \
+		--with-moduledir=/usr/$(get_libdir)/finclude \
+		--with-ext-linalg="`pkg-config --libs-only-l lapack`" \
+		--with-ext-linalg-path="`pkg-config --libs-only-L lapack`" \
+		--with-xc-module-path="/usr/lib/finclude" \
+		$(use_enable cuda cuda-gpu) \
+		$(use_with cuda cuda-path /opt/cuda) \
+		$(use_with cuda lib-cutils /opt/cuda/lib) \
+		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" \
+		LD="$(tc-getLD)"
+}
+
+src_compile() {
+	emake -j1 HAVE_ETSF_XC=1 || die "make failed"
+	if use doc; then
+		emake HAVE_ETSF_XC=1 doc || die "make doc failed"
+	fi
+}
+
+src_test() {
+	if use test; then
+		emake check
+	fi
+}
+
+src_install() {
+	emake HAVE_ETSF_XC=1 DESTDIR="${D}" install || die "install failed"
+	dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed"
+}