8 files changed, 386 insertions, 12 deletions
diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 88370a151..5fb986c34 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,13 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*abinit-6.10.1 (09 Nov 2011)
+
+  09 Nov 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +abinit-6.10.1.ebuild:
+  Version bump to 6.10.1, sci-physics/atompaw ebuild updated as well, update of
+  bigDFT and other issues still to be done
+
 *abinit-6.8.2 (27 Sep 2011)
 
   27 Sep 2011; Honza Macháček <Hloupy.Honza@centrum.cz> +abinit-6.8.2.ebuild,
diff --git a/sci-physics/abinit/Manifest b/sci-physics/abinit/Manifest
index 204b963ad..07aab8a3f 100644
--- a/sci-physics/abinit/Manifest
+++ b/sci-physics/abinit/Manifest
@@ -1,11 +1,13 @@
 AUX 6.0.3-fftw.patch 571 RMD160 b15b2905fd46a1c0f6fcc99c317b1b52a327ef12 SHA1 b518c2db591d93a425598e780d1edd971fe38e0d SHA256 ad8e1810dcdd19a23baf7d951ce0c7af1b47e19e934c5cc6cb598431cfd2e21c
 AUX 6.2.2-change-default-directories.patch 1006 RMD160 ba252ecc7f5592f4df762716582c6e331a5e994f SHA1 4d79a7a261211c44692c09e63197261bfdb2c06e SHA256 8865966dd0d94b00443faae62b58e9938a5ba5d15bc32b59f79f815922f91c44
 AUX 6.6.1-openmp.patch 19735 RMD160 6e6e42a5f030bdfb859583dd5e72ea434e980bcf SHA1 51c032ca7f52fe4e1c4afe86f2cb019166d4afbb SHA256 9568ace3732159ae395a3eef069338ded1d734becde1b8b382a58adf2f254933
+DIST abinit-6.10.1.tar.gz 44363678 RMD160 44d4aaeb58fdbc81f376025dbf4c13af91e6aa4d SHA1 2fb55ab80b1a90756dd664086c3263636716ef82 SHA256 a28c76829d4230937c3a4e670cebeaf3b8e3989a532c189dddabdafe26da8c8a
 DIST abinit-6.6.3.tar.gz 41161321 RMD160 f9169812cfb2dc30f752bf0ab0ffc41250ea0bbb SHA1 02c9fd6abe1b73164b804b6e0b1f829ec9fd286e SHA256 fad84d3e774e3b4ba16f2a2924e60b8ba42ab21fefd89d8ce4848f9a9e03f774
 DIST abinit-6.8.1.tar.gz 43548991 RMD160 320de2b02862ba5ebf2e0ac209e4f63bf457345f SHA1 00b78334fc6f2859665a720c98cf318eed0d57b2 SHA256 6a8ff5f88ee765b8c71fc80a171c61213f1143399f3de66364d32a9560f22689
 DIST abinit-6.8.2.tar.gz 43565001 RMD160 151fcd3fa3c8aad204aa01a0877b101b7faf0550 SHA1 2b96bb175e1946c48ee3a72064b08ccc1b8dbdea SHA256 7a0e8ebfce50ae18e5c4f25f9bfd534623a41985082efead918a3878464a181c
+EBUILD abinit-6.10.1.ebuild 6788 RMD160 878fed296ae0210a40280b125252e728975282d9 SHA1 7f6f7d8c37e3bc9cdcb92a62cfdd2af1cb334fec SHA256 8d122654453ee55124579bf7e62f61d9a0ce2c19ee9b811dc9083be66641585f
 EBUILD abinit-6.6.3.ebuild 6256 RMD160 88bf466811c42d04a57c1ddc6d3949d3ca6cdabf SHA1 3bdf27623990cb4e2131d333c6e5f690742e034a SHA256 fef385cfc374e619c12918ddcfe3c4c6e9e72eb297c1663e948eedfc2a6e675c
 EBUILD abinit-6.8.1.ebuild 6256 RMD160 88bf466811c42d04a57c1ddc6d3949d3ca6cdabf SHA1 3bdf27623990cb4e2131d333c6e5f690742e034a SHA256 fef385cfc374e619c12918ddcfe3c4c6e9e72eb297c1663e948eedfc2a6e675c
 EBUILD abinit-6.8.2.ebuild 6788 RMD160 878fed296ae0210a40280b125252e728975282d9 SHA1 7f6f7d8c37e3bc9cdcb92a62cfdd2af1cb334fec SHA256 8d122654453ee55124579bf7e62f61d9a0ce2c19ee9b811dc9083be66641585f
-MISC ChangeLog 3461 RMD160 e66ab8d631ebaa59103699d3be9bb0cd197b3048 SHA1 15bfab8b17f2492fe77395ff06e505557fa4a13b SHA256 cdb53d92104bbe7c218fb85d2f9a1252ab62987e5057ffda7b1f9d033530262f
+MISC ChangeLog 3698 RMD160 f215bffc8661d196b89c0480721eab5e2f0b8275 SHA1 6e638b4f2f868ac76c9741d70aa1d3d0190488b9 SHA256 f2131ad5fd54ff7ca08c9bb218b273e5393b2eb282426450766552efde84d2e7
 MISC metadata.xml 1322 RMD160 116c9176cdc79df1f425a74992f1aebcdbbb3850 SHA1 1c56aa3d3c93d58fdc9d22434970175a08c90562 SHA256 72a4b2eb56651bc52a0ebeea89515dbafcd23ac065e7d9a62a433e8a4c12d5b9
diff --git a/sci-physics/abinit/abinit-6.10.1.ebuild b/sci-physics/abinit/abinit-6.10.1.ebuild
new file mode 100644
index 000000000..cdd495fd1
--- /dev/null
+++ b/sci-physics/abinit/abinit-6.10.1.ebuild
@@ -0,0 +1,211 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="3"
+
+inherit autotools eutils fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
+HOMEPAGE="http://www.abinit.org/"
+SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda -debug +fftw +fftw-threads +fox gsl +hdf5 mpi +netcdf python -test +threads -vdwxc"
+
+RDEPEND=">=sci-libs/bigdft-1.2.0.2
+	sci-libs/etsf_io
+	=sci-libs/libxc-1.0[fortran]
+	sci-physics/atompaw[libxc]
+	fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
+	netcdf? (
+		sci-libs/netcdf[fortran]
+		hdf5? (
+		      sci-libs/netcdf[fortran,hdf5]
+		      )
+		)
+	hdf5? ( sci-libs/hdf5[fortran] )
+	sci-libs/wannier90
+	virtual/blas
+	virtual/lapack
+	gsl? ( sci-libs/gsl )
+	fftw? (
+		sci-libs/fftw:3.0
+		fftw-threads? ( sci-libs/fftw:3.0[threads] )
+		)
+	mpi? ( virtual/mpi )
+	python? ( dev-python/numpy )
+	cuda? ( dev-util/nvidia-cuda-sdk )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig
+	dev-perl/Text-Markdown"
+
+S=${WORKDIR}/${P%[a-z]}
+
+pkg_setup() {
+	fortran-2_pkg_setup
+	# Doesn't compile with gcc-4.0, only >=4.1
+	if [[ $(tc-getFC) == *gfortran ]]; then
+		if [[ $(gcc-major-version) -eq 4 ]] \
+			&& [[ $(gcc-minor-version) -lt 1  ]]; then
+				die "Requires gcc-4.1 or newer"
+		fi
+	fi
+	if use fftw-threads && ! use fftw; then
+		ewarn "fftw-threads set but fftw not used, ignored"
+	fi
+}
+
+src_prepare() {
+	epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
+	epatch "${FILESDIR}"/6.0.3-fftw.patch
+	eautoreconf
+}
+
+src_configure() {
+	local libs="-L/usr/$(get_libdir)"
+	local modules="-I/usr/$(get_libdir)/finclude"
+	local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
+	local trio_flavor="etsf_io"
+	use fox && trio_flavor="${trio_flavor}+fox"
+	use netcdf && trio_flavor="${trio_flavor}+netcdf"
+	local netcdff_libs="-lnetcdff"
+	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
+	local fft_flavor="fftw3"
+	local fft_libs="-L/usr/lib"
+	# The fftw threads support is protected by black magick.
+	# Anybody removes it, dies.
+	# New USE flag "fftw-threads" was added to control usage
+	# of the threaded fftw variant. Since fftw-3.3 has expanded
+	# the paralel options by MPI and OpenMP support, analogical
+	# USE flags should be added to select them in future;
+	# unusable with previous FFTW versions, they are postponed
+	# for now.
+	if use fftw-threads; then
+		fft_flavor="fftw3-threads"
+		if has_version '>=sci-libs/fftw-3.3'; then
+			# pkg-config files for fftw-3.3 are broken
+			# All the parallel stuff is separated
+			# from the main body of common routines,
+			# and -lfftw3 must be always included alongside.
+			# Until version 3.3 this used to be masked by
+			# .la files.
+			# Bug 384645
+			fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)"
+		else
+			fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
+		fi
+	else
+		fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
+	fi
+	if use mpi; then
+		MY_FC="mpif90"
+		MY_CC="mpicc"
+		MY_CXX="mpic++"
+	else
+		MY_FC="$(tc-getFC)"
+		MY_CC="$(tc-getCC)"
+		MY_CXX="$(tc-getCXX)"
+	fi
+	MARKDOWN=Markdown.pl econf \
+		$(use_enable debug debug enhanced) \
+		$(use_enable mpi) \
+		$(use_enable mpi mpi-io) \
+		--disable-smp \
+		$(use_enable vdwxc) \
+		$(use_enable cuda gpu) \
+		"$(use cuda && echo "--with-gpu-flavor=cuda-single")" \
+		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" \
+		"$(use gsl && echo "--with-math-flavor=gsl")" \
+		"$(use gsl && echo "--with-math-incs=$(pkg-config --cflags gsl)")" \
+		"$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" \
+		--with-linalg-flavor="atlas" \
+		--with-linalg-libs="$(pkg-config --libs lapack)" \
+		--with-trio-flavor="${trio_flavor}" \
+		"$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" \
+		"$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \
+		"$(use fox && echo "--with-fox-incs=${modules}")" \
+		"$(use fox && echo "--with-fox-libs=${FoX_libs}")" \
+		--with-etsf-io-incs="${modules}" \
+		--with-etsf-io-libs="${libs} -letsf_io -letsf_io_utils -letsf_io_low_level" \
+		--with-dft-flavor="libxc+bigdft+atompaw+wannier90" \
+		--with-libxc-incs="${modules}" \
+		--with-libxc-libs="${libs} -lxc" \
+		--with-bigdft-incs="${modules}" \
+		--with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \
+		--with-atompaw-incs="${modules}" \
+		--with-atompaw-libs="${libs} -latompaw" \
+		--with-wannier90-bins="/usr/bin" \
+		--with-wannier90-incs="${modules}" \
+		--with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \
+		"$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" \
+		"$(use fftw && echo "--with-fft-incs=-I/usr/include")" \
+		"$(use fftw && echo "--with-fft-libs=${fft_libs}")" \
+		--with-timer-flavor="abinit" \
+		FC="${MY_FC}" \
+		CC="${MY_CC}" \
+		CXX="${MY_CXX}" \
+		LD="$(tc-getLD)" \
+		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
+}
+
+src_compile() {
+	emake || die
+}
+
+src_test() {
+	einfo "The tests take quite a while, on the order of 1-2 hours"
+	einfo "on an Intel Penryn (2.5 GHz)."
+	cd "${S}"/tests
+	emake tests_min || ewarn "Minimal tests failed"
+	emake tests_paw || ewarn "PAW tests failed"
+	emake tests_gw || ewarn "GW tests failed"
+	emake tests_gw_paw || ewarn "GW-PAW tests failed"
+	emake tests tdft || ewarn "TDFT tests failed"
+	emake tests_bench || ewarn "Benchmarks failed"
+
+	local REPORT
+	for REPORT in $(find . -name report); do
+		REPORT=${REPORT#*/}
+		elog "Parameters and unusual results for ${REPORT%%/*} tests"
+		echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_summary.txt
+		while read line; do
+			elog "${line}"
+			echo "${line}" >>tests_summary.txt
+		done \
+			< <(grep -v -e succeeded -e passed ${REPORT})
+	done
+
+	local testdir
+	find . -name "tmp-test*" -print | \
+		while read testdir; do
+			if [ -e summary_of_tests.tar ]; then
+				tar rvf summary_of_tests.tar ${testdir}
+			else tar cvf summary_of_tests.tar ${testdir}
+			fi
+		done
+
+	elog "The full test results will be installed as summary_of_tests.tar.bz2."
+	elog "Also a concise report tests_summary.txt is installed."
+}
+
+src_install() {
+	emake DESTDIR="${D}" install || die "make install failed"
+
+	if use test; then
+		dodoc tests/tests_summary.txt || ewarn "Copying tests summary failed"
+		dodoc tests/summary_tests.tar || ewarn "Copying tests results failed"
+		dodoc tests/summary_of_tests.tar || ewarn "Copying tests results failed"
+	fi
+
+	dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
+}
+
+pkg_postinst() {
+	if use test; then
+		elog "The full test results will be installed as summary_tests.tar.bz2."
+		elog "Also a concise report tests_summary.txt is installed."
+	fi
+}
diff --git a/sci-physics/atompaw/ChangeLog b/sci-physics/atompaw/ChangeLog
index ebf5c9300..4687ce8d7 100644
--- a/sci-physics/atompaw/ChangeLog
+++ b/sci-physics/atompaw/ChangeLog
@@ -2,6 +2,18 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*atompaw-3.0.1.3 (09 Nov 2011)
+
+  09 Nov 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +atompaw-3.0.1.3.ebuild:
+  Version bump to 3.0.1.3
+
+*atompaw-3.0.1-r1 (09 Nov 2011)
+
+  09 Nov 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+  +files/3.0.1-longplot.patch, +atompaw-3.0.1-r1.ebuild:
+  A small patch added to produce longer plots
+
   21 Jun 2011; Justin Lecher <jlec@gentoo.org> atompaw-3.0.1.ebuild,
   +metadata.xml:
   Added fortran-2.eclass support
diff --git a/sci-physics/atompaw/Manifest b/sci-physics/atompaw/Manifest
index fe68cc103..5ee666abe 100644
--- a/sci-physics/atompaw/Manifest
+++ b/sci-physics/atompaw/Manifest
@@ -1,17 +1,11 @@
------BEGIN PGP SIGNED MESSAGE-----
-Hash: SHA1
-
+AUX 3.0.1-longplot.patch 556 RMD160 9f5b3585d6b5a91c986d7cd078f87f93757af64e SHA1 aeede992c662e71c1a0afdba865d3cf5a7f414c2 SHA256 cf79b2b08f1c44f84657a47d4e0f245386a7a1bb568cdd4202fdf2479b29c083
+DIST atompaw-3.0.1.3.tar.gz 3786758 RMD160 28fb2e2180060aea7250636ac4d144d5fd0de2b1 SHA1 8fa1978d7fb1a6dd7682053fe38852f154e1dacd SHA256 1b5bcdf2c3927c93f518ef23b448c04513c74a71f32454c3f381e0fc2b7163b8
 DIST atompaw-3.0.1.tar.gz 3785332 RMD160 68c8f80be0f86fab7373f299fee54f0b5680ead3 SHA1 86d1259a516e7daa0902e259d07a4de93021de2a SHA256 ec1cf11d72227e16ada9b695c1cdd160fee8d58a10b10ba903029779bc5ea73f
 DIST atompaw-usersguide.pdf 164947 RMD160 41a3e4691a33820ce566cd99b9c0bc1f9a4a5f0f SHA1 304788ec317ecda0472a767fd001f885e677982c SHA256 cdd33185faa37bde41a875b02d62e05ac647ccec4bd800fc15848135b1c5a426
 DIST atompaw.pdf 334715 RMD160 63ad12eecbfeca830eac57ea70d38e94ded3db6b SHA1 5d7d4a420dfb2f222cc3c441323a130f59e772f8 SHA256 10a70f0c31e4a0a06e31b2b922b938742daf8635c87b95f5a48609555d9397ed
 DIST atompawEqns.pdf 198480 RMD160 8f0c5a5f4b75f9527fbec368243d6059968c1188 SHA1 5bf54dd4a67a02cd7698bdd1d1c84202b5b0beba SHA256 181af33190b77b630c1fb94882d0cbc5f79281346f93c25ef4d645806f2c1dc6
+EBUILD atompaw-3.0.1-r1.ebuild 1680 RMD160 bc965ab050c6ac58a7d21381d68ac59b4ec511d4 SHA1 030819ac5d4773b3f71efc0801d4f4cd98431f97 SHA256 0e6151d305913e2dbddc330f4ce33fcd628fadae52253f970dc1a696f4162a4e
+EBUILD atompaw-3.0.1.3.ebuild 1680 RMD160 bc965ab050c6ac58a7d21381d68ac59b4ec511d4 SHA1 030819ac5d4773b3f71efc0801d4f4cd98431f97 SHA256 0e6151d305913e2dbddc330f4ce33fcd628fadae52253f970dc1a696f4162a4e
 EBUILD atompaw-3.0.1.ebuild 1610 RMD160 1ab02dde5e4a031f08a677019caea5d0f5d145e8 SHA1 5c2f77116f4a2f81f6e8035babc218b29adb2fff SHA256 4979553af18fd06d7b24dc1f0bf11d0ab61e0e45374c562adc00995467400715
-MISC ChangeLog 489 RMD160 260fc389c038c2a74efa20f2ead2ed1873107e38 SHA1 1f75957c5e65f66b251ea71b40b1d2e618844b69 SHA256 b5284be3694ea98f241a1b5f3451c9577f0ab4b338ea4823ab8054bb31d266fe
+MISC ChangeLog 828 RMD160 0098c0ab383a7b5b3a5ae36e6f113aa552bf35df SHA1 65c951b21100efa2287ac6be11d6bb92a8c77cc6 SHA256 c09a63c8dfa7c44c186af12b66d849e282be9d3b4bc0a3004f467d2deb94053c
 MISC metadata.xml 276 RMD160 a25096484f1bc1725d690365c1e34c9db122ba7a SHA1 c4f45385788f2c6564c74ffebb021c80b15d127d SHA256 4ef0c357c4c532c67c0f818a263e305493db24c8ce3abdd9f01ac39dcb5eb070
------BEGIN PGP SIGNATURE-----
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diff --git a/sci-physics/atompaw/atompaw-3.0.1-r1.ebuild b/sci-physics/atompaw/atompaw-3.0.1-r1.ebuild
new file mode 100644
index 000000000..1b26df15b
--- /dev/null
+++ b/sci-physics/atompaw/atompaw-3.0.1-r1.ebuild
@@ -0,0 +1,68 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=3
+
+inherit eutils fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="PAW atomic data generator"
+HOMEPAGE="http://www.wfu.edu/~natalie/papers/pwpaw/man.html"
+SRC_URI="http://www.wfu.edu/~natalie/papers/pwpaw/${P}.tar.gz
+	doc? ( http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf
+		http://www.wfu.edu/~natalie/papers/pwpaw/atompaw-usersguide.pdf
+		http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="doc libxc"
+
+RDEPEND="virtual/lapack
+	virtual/blas
+	libxc? ( sci-libs/libxc[fortran] )"
+DEPEND="${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_prepare() {
+	cd ${S}
+	epatch ${FILESDIR}/3.0.1-longplot.patch	      
+}
+
+src_configure() {
+	local modules="-I/usr/$(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
+}
diff --git a/sci-physics/atompaw/atompaw-3.0.1.3.ebuild b/sci-physics/atompaw/atompaw-3.0.1.3.ebuild
new file mode 100644
index 000000000..1b26df15b
--- /dev/null
+++ b/sci-physics/atompaw/atompaw-3.0.1.3.ebuild
@@ -0,0 +1,68 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=3
+
+inherit eutils fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="PAW atomic data generator"
+HOMEPAGE="http://www.wfu.edu/~natalie/papers/pwpaw/man.html"
+SRC_URI="http://www.wfu.edu/~natalie/papers/pwpaw/${P}.tar.gz
+	doc? ( http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf
+		http://www.wfu.edu/~natalie/papers/pwpaw/atompaw-usersguide.pdf
+		http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="doc libxc"
+
+RDEPEND="virtual/lapack
+	virtual/blas
+	libxc? ( sci-libs/libxc[fortran] )"
+DEPEND="${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_prepare() {
+	cd ${S}
+	epatch ${FILESDIR}/3.0.1-longplot.patch	      
+}
+
+src_configure() {
+	local modules="-I/usr/$(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
+}
diff --git a/sci-physics/atompaw/files/3.0.1-longplot.patch b/sci-physics/atompaw/files/3.0.1-longplot.patch
new file mode 100644
index 000000000..7e316bc90
--- /dev/null
+++ b/sci-physics/atompaw/files/3.0.1-longplot.patch
@@ -0,0 +1,12 @@
+diff -Naur atompaw-3.0.1-orig/src/atompaw_prog.f90 atompaw-3.0.1/src/atompaw_prog.f90
+--- src/atompaw_prog.f90	2011-01-29 22:53:52.000000000 +0000
++++ src/atompaw_prog.f90	2011-06-03 12:12:36.000000000 +0000
+@@ -485,7 +485,7 @@
+      CALL mkname(io,flnm)
+      OPEN(ifout,file='wfn'//TRIM(flnm),form='formatted')
+      WRITE(ifout,*) '# l=',PAW%l(io),'basis function with energy  ',PAW%eig(io)
+-       DO i=1,irc+50
++       DO i=1,n
+           WRITE(ifout,'(1p,5e12.4)') r(i),PAW%ophi(i,io),PAW%otphi(i,io),PAW%otp(i,io)
+        ENDDO
+        CLOSE(ifout)