diff options
author | 2011-02-25 06:18:11 +0100 | |
---|---|---|
committer | 2011-02-25 06:18:11 +0100 | |
commit | 358522f1ad3cd111c80e38d3f5e72dc81e7a7fcb (patch) | |
tree | 5c374a3501e807f34531f31d55ccf3fa525579fb /sci-physics/atompaw | |
parent | sci-biology/est2uni: current Manifest file (diff) | |
download | sci-358522f1ad3cd111c80e38d3f5e72dc81e7a7fcb.tar.gz sci-358522f1ad3cd111c80e38d3f5e72dc81e7a7fcb.tar.bz2 sci-358522f1ad3cd111c80e38d3f5e72dc81e7a7fcb.zip |
A program to generate atomic data for the Projector Augmented Wave method of DFT calculations. Added to support sci-physics/abinit
Diffstat (limited to 'sci-physics/atompaw')
-rw-r--r-- | sci-physics/atompaw/ChangeLog | 11 | ||||
-rw-r--r-- | sci-physics/atompaw/atompaw-3.0.1.ebuild | 60 |
2 files changed, 71 insertions, 0 deletions
diff --git a/sci-physics/atompaw/ChangeLog b/sci-physics/atompaw/ChangeLog new file mode 100644 index 000000000..4c273869c --- /dev/null +++ b/sci-physics/atompaw/ChangeLog @@ -0,0 +1,11 @@ +# 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 --- /dev/null +++ b/sci-physics/atompaw/atompaw-3.0.1.ebuild @@ -0,0 +1,60 @@ +# 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 +} |