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

8 files changed, 171 insertions, 14 deletions

diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index 49be94c5e..74f12e7c3 100644
--- a/sci-libs/bigdft/ChangeLog
+++ b/sci-libs/bigdft/ChangeLog
@@ -2,6 +2,14 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*bigdft-1.2.0.5 (14 Dec 2011)
+
+  14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+  bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild,
+  +files/bigdft-1.2.0.5-0001.patch:
+  Version bump to 1.2.0.5 for sci-physics/abinit-6.10.3; still not much
+  progress towards the current version (1.5.2 and 1.6-tuto)
+
   11 Jul 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
   bigdft-1.2.0.2.ebuild:
   The MPI support, broken by fortran-2.eclass usage, made work again.
diff --git a/sci-libs/bigdft/Manifest b/sci-libs/bigdft/Manifest
index c4adc7f28..a4ac8f8e5 100644
--- a/sci-libs/bigdft/Manifest
+++ b/sci-libs/bigdft/Manifest
@@ -3,8 +3,11 @@ AUX bigdft-1.2.0.2-0002.patch 557 RMD160 caefc2a1a789f5d8a9bc0349a975cfcb5330fef
 AUX bigdft-1.2.0.2-0003.patch 620 RMD160 c2db417e0bf660fed15ebe79580afa9e60549497 SHA1 d12621e14c02c963937d14b12f9f5e02fdb98186 SHA256 d87ba1010e739e2d951b1a1a8208058a9c51ce28ed8e507e93ae36f215d3d237
 AUX bigdft-1.2.0.2-0004.patch 833 RMD160 df98d7fcda945d11ea787b85bfaa79f457371f57 SHA1 87edef506096c8be9d7ebc951b196383abcb51a5 SHA256 2ce96234baeb63c697ca759d8ea4ccac1ac527d5de0d6c6849af06a4755246cb
 AUX bigdft-1.2.0.2-testH.patch 29091 RMD160 535dcd1c160863570991b26c194c707766233645 SHA1 682454d1986cc3963ee16b65f6d3a85f1642ec3a SHA256 dd7311f2ec7c4dde01131d8b22b375a74e0de73c7865172a79e83373e849fb52
+AUX bigdft-1.2.0.5-0001.patch 384 RMD160 6dbf48ed5253fd314e15cc094ea5266f2e78b2cd SHA1 277d08b6905416f86ea092795686043ecb02bf31 SHA256 8a3bc6eb8d6e455d86fcda6c03529884dc58057cf87423983a671439b9ec7afd
 DIST bigdft-1.2.0.2.tar.gz 944219 RMD160 fbd2fd53e4c684e560769d7aaf2ac9d17954bc62 SHA1 1a3754261c6229be17d3cecb70720fefaf843642 SHA256 3143e203879a2f8b1f05789336ceed91250960ef0681c1530868011fc16f56df
+DIST bigdft-1.2.0.5.tar.gz 959834 RMD160 0adad5fbb2e89f89a34cf10735700c28a1cae3a2 SHA1 18e38558ee552535456caf346d7f27deb0c3598d SHA256 e0e6e905b21d784265f812619bfe081388e16eb385a8a502404e39a559a32a92
 DIST bigdft-1.3.2.tar.gz 1370869 RMD160 6967df2a837af540149aa452166ea16e25ee7aa7 SHA1 b219b4c2b4bee5a936eadcee0ea1faeb4f78b2cb SHA256 b18234c321bee98450ea0b6a3c249480ecec66d18dadcc32a7ba0d2d019c820d
-EBUILD bigdft-1.2.0.2.ebuild 2171 RMD160 e8c5ff213a9a6e24a7102abf081fc0c518f33c3e SHA1 268a045507ce74ee40921a017a4521b21479a454 SHA256 1ff082cb082c978ff8a1e67b06a72d92a0c9ba98f05725fa3b612a3a594c10d0
-MISC ChangeLog 888 RMD160 50755d78343525cc0ca8cdeafdbef47e938f2b07 SHA1 932d0a9f7389c8c6453fdbd9cd0ad5f8fe8074e4 SHA256 27e66ca6cdeafc64a532c542b4e5490db899f3cef02b9583365acda35b95cc07
+EBUILD bigdft-1.2.0.2.ebuild 2170 RMD160 c39fdb2d1d5c7879ad196d834952b1cfc67c7d8b SHA1 830cec4ae3cf9027932785aac43e4b41b867b976 SHA256 9ea9564316d01b6b00be85e8e1017d5eeaa5cd02713992954b29368b3a426980
+EBUILD bigdft-1.2.0.5.ebuild 2083 RMD160 f72a66256385fb669ab5a792917d23e6aa8b961a SHA1 a50faeebcdd354be7fade8233dd2e30646f04b1b SHA256 1e603e0b084ac4335a2de50090b8357c739e9beae2bd917503570997aaa4239d
+MISC ChangeLog 1195 RMD160 f1ede026ae105c26fc94aed9864bcf93383159fc SHA1 18a0fc67059873c83a47f06b279ffe248d290df0 SHA256 146f9615165f932405dba22ce9ecc87b0a386d7a1ace7466b28de0e8c7d72131
 MISC metadata.xml 268 RMD160 a08ddac9bdb423a2a25e1a855118e1c1b7b4b1c3 SHA1 80806343ce9cacc256261167cc9a463c33b8f5b1 SHA256 8dc5093d7d2cd59f19de2421464b9d6ad5dff8526ec018d33c0f22874608938a
diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
index dc03955c7..fc3d383d1 100644
--- a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
+++ b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
@@ -18,7 +18,7 @@ KEYWORDS="~amd64 ~x86"
 IUSE="cuda doc mpi test"
 
 RDEPEND="
-	=sci-libs/libxc-1.0[fortran]
+	=sci-libs/libxc-1*[fortran]
 	virtual/blas
 	virtual/fortran
 	virtual/lapack
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"
+}
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch b/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch
new file mode 100644
index 000000000..32f95af52
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch
@@ -0,0 +1,13 @@
+--- bigdft-1.2.0.5/configure	2011-11-04 15:35:33.000000000 +0100
++++ bigdft-1.2.0.5-new/configure	2011-11-19 21:06:31.000000000 +0100
+@@ -4736,6 +4736,9 @@
+   "mipspro")
+      capitalize_module=yes
+      capitalize_module_ext="mod" ;;
++  "open64")
++     capitalize_module=yes
++     capitalize_module_ext="mod" ;;
+   *)
+      capitalize_module=no
+      capitalize_module_ext="mod" ;;
+
diff --git a/sci-libs/libxc/ChangeLog b/sci-libs/libxc/ChangeLog
index 3b4cab98e..efe5b5583 100644
--- a/sci-libs/libxc/ChangeLog
+++ b/sci-libs/libxc/ChangeLog
@@ -2,6 +2,11 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*libxc-1.1.0 (14 Dec 2011)
+
+  14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> +libxc-1.1.0.ebuild:
+  Version bump to 1.1.0
+
   21 Jun 2011; Justin Lecher <jlec@gentoo.org> libxc-1.0.ebuild,
   libxc-9999.ebuild:
   Added fortran-2.eclass support
diff --git a/sci-libs/libxc/Manifest b/sci-libs/libxc/Manifest
index a05ee2553..5ca20a361 100644
--- a/sci-libs/libxc/Manifest
+++ b/sci-libs/libxc/Manifest
@@ -1,15 +1,7 @@
------BEGIN PGP SIGNED MESSAGE-----
-Hash: SHA1
-
 DIST libxc-1.0.tar.gz 502757 RMD160 0e48a6ab484d1c9f6e305dfc9c860e46c01aa330 SHA1 48a54c718bfb8784bf5e6aadf82d62ffb70bc5a2 SHA256 890544853fc8ff81d895fc973b5f1ed293f957b035301aad2d6caea1ce1efdaa
+DIST libxc-1.1.0.tar.gz 543168 RMD160 a74ee2d9325f66e66711f6a121caff13342d4276 SHA1 7cafa212d38b5adafc33cf5a4ee0ac2e29c3178c SHA256 b75fb2a73a9e2d75e250cc77b71d5485c8e9b11c3b25c91899c366e217283c57
 EBUILD libxc-1.0.ebuild 1162 RMD160 5674df7a4941c3b32c24244ba8ea753d7a3da1b1 SHA1 4378ca34fe816d5b05c9e2d13fa5228f5ad26367 SHA256 093d4e23b4990a1d8b5b0f651fb8f7ec47ea4220a7cb9c0d3843359dbc492c69
+EBUILD libxc-1.1.0.ebuild 1162 RMD160 5674df7a4941c3b32c24244ba8ea753d7a3da1b1 SHA1 4378ca34fe816d5b05c9e2d13fa5228f5ad26367 SHA256 093d4e23b4990a1d8b5b0f651fb8f7ec47ea4220a7cb9c0d3843359dbc492c69
 EBUILD libxc-9999.ebuild 885 RMD160 13f5478d73d625aea9c382ddfeb5d18870c2fb82 SHA1 cfd09fb873970f87acc8d7a5ef3a72c403257162 SHA256 500d9aa1a88b7fdec449c387e2f95af8dc79a8f1c9921e6a0ee7d993bfaeaf01
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+MISC ChangeLog 796 RMD160 868e720edb9a108cc390b823230db50bb19ae705 SHA1 6b74fd2a3f13e0cef295932aa5ce71457efb25b6 SHA256 1c422609161f944dcd10f95e91072c18936e8211fbc4402f303809ad01944763
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diff --git a/sci-libs/libxc/libxc-1.1.0.ebuild b/sci-libs/libxc/libxc-1.1.0.ebuild
new file mode 100644
index 000000000..576307c38
--- /dev/null
+++ b/sci-libs/libxc/libxc-1.1.0.ebuild
@@ -0,0 +1,50 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=3
+
+inherit fortran-2 multilib toolchain-funcs
+
+MY_P=${P//_/-}
+
+DESCRIPTION="A library of exchange-correlation functionals for use in DFT"
+HOMEPAGE="http://www.tddft.org/programs/octopus/wiki/index.php/Libxc/"
+SRC_URI="http://www.tddft.org/programs/octopus/download/${PN}/${P}.tar.gz"
+
+LICENSE="LGPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="fortran"
+
+S="${WORKDIR}"/${MY_P}
+
+src_configure() {
+	econf \
+		$(use_enable fortran) \
+		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}"
+}
+
+## Upstream recommends not running the test suite because it requires
+## human expert interpretation to determine whether output is an error or
+## expected under certain circumstances.
+# src_test() { :; }
+
+src_compile() {
+	emake -j1 || die
+}
+
+src_install() {
+	emake DESTDIR="${D}" install || die
+
+	dodoc README ChangeLog AUTHORS || die
+
+	if use fortran; then
+		# argument for this: --with-moduledir from etsf_io/bigdft
+		insinto /usr/$(get_libdir)/finclude
+		pushd src >/dev/null
+		doins *.mod || die
+		rm -f "${D}"/usr/include/*.mod || die
+		popd >/dev/null
+	fi
+}