A program to generate atomic data for the Projector Augmented Wave method of DFT calculations. Added to support sci-physics/abinit

2 files changed, 71 insertions, 0 deletions

diff --git a/sci-physics/atompaw/ChangeLog b/sci-physics/atompaw/ChangeLog
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+# ChangeLog for sci-physics/atompaw
+# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*atompaw-3.0.1 (25 Feb 2011)
+
+  25 Feb 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +atompaw-3.0.1.ebuild:
+  A program to generate atomic data for the Projector Augmented Wave method of
+  DFT calculations. Added to support sci-physics/abinit
+
diff --git a/sci-physics/atompaw/atompaw-3.0.1.ebuild b/sci-physics/atompaw/atompaw-3.0.1.ebuild
new file mode 100644
index 000000000..51a4d99f7
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+++ b/sci-physics/atompaw/atompaw-3.0.1.ebuild
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+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=3
+
+inherit eutils multilib toolchain-funcs
+
+DESCRIPTION="PAW atomic data generator"
+HOMEPAGE="http://www.wfu.edu/~natalie/papers/pwpaw/man.html"
+IUSE="doc libxc"
+SRC_URI="http://www.wfu.edu/~natalie/papers/pwpaw/${P}.tar.gz
+	doc? ( http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf
+		http://www.wfu.edu/~natalie/papers/pwpaw/atompaw-usersguide.pdf
+		http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )"
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+RDEPEND="virtual/lapack
+	virtual/blas
+	libxc? ( sci-libs/libxc[fortran] )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig"
+
+src_unpack() {
+	unpack ${P}.tar.gz
+	if use doc; then
+		cp ${DISTDIR}/atompaw.pdf ${S}/
+		cp ${DISTDIR}/atompaw-usersguide.pdf ${S}/
+		cp ${DISTDIR}/atompawEqns.pdf ${S}/
+	fi
+}
+
+src_configure() {
+	local modules="-I/usr/$(get_libdir)/finclude"
+	econf $(use_enable libxc) \
+	--with-linalg-flavor=atlas \
+	--with-linalg-libs="$(pkg-config --libs lapack)" \
+	--with-libxc-incs="${modules}" \
+	--with-libxc-libs="${libs} -lxc" \
+	FC="$(tc-getFC)" FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" \
+	CC="$(tc-getCC)" LDFLAGS="${LDFLAGS:- ${CFLAGS:- -O2}}"
+}
+
+src_compile() {
+	emake -j1 || die "Make failed"
+}
+
+src_test() {
+	emake check || die "Test failed"
+}
+
+src_install() {
+	emake DESTDIR="${D}" install || die "make install failed"
+
+	dodoc README || die "dodoc failed"
+
+	if use doc; then
+		dodoc atompaw.pdf atompaw-usersguide.pdf atompawEqns.pdf || die "PDF doc failed"
+	fi
+}