From: "Honza Macháček" <Hloupy.Honza@centrum.cz>
To: gentoo-commits@lists.gentoo.org
Subject: [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/, sci-physics/abinit/files/, ...
Date: Thu, 22 Mar 2012 12:39:39 +0000 (UTC) [thread overview]
Message-ID: <1332419960.de11633feb6440593669f655eb088de809b7067f.honza_machacek@gentoo> (raw)
commit: de11633feb6440593669f655eb088de809b7067f
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Mar 22 12:39:20 2012 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Mar 22 12:39:20 2012 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=de11633f
sci-libs/bigdft-1.6.0 corrected, sci-physics/abinit-6.12.1 added and moved to autotools-utils, sci-libs/bigdft-1.6_pre1 it depends on added. Old versions of bigdft needed by old versions of abinit ressurected.
---
sci-libs/bigdft/ChangeLog | 15 +
sci-libs/bigdft/bigdft-1.2.0.2.ebuild | 89 ++++++
.../{bigdft-1.6.0.ebuild => bigdft-1.2.0.5.ebuild} | 77 +++---
sci-libs/bigdft/bigdft-1.6.0.ebuild | 100 ++++--
sci-libs/bigdft/bigdft-1.6_pre0.ebuild | 125 ++++++++
sci-libs/bigdft/bigdft-1.6_pre1.ebuild | 128 ++++++++
.../bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch | 203 ++++++++++++
.../files/bigdft-1.6-tuto-libxc_dir_include.patch | 50 +++
.../bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch | 203 ++++++++++++
.../bigdft-1.6-tuto.1-libxc_dir_include.patch | 50 +++
.../files/bigdft-1.6.0-libxc_dir_include.patch | 50 +++
sci-physics/abinit/ChangeLog | 15 +-
sci-physics/abinit/abinit-6.10.1.ebuild | 211 ------------
sci-physics/abinit/abinit-6.12.1.ebuild | 334 ++++++++++++++++++++
sci-physics/abinit/files/6.12.1-autoconf.patch | 21 ++
sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch | 61 ++++
sci-physics/abinit/files/6.12.1-gui-conf.patch | 12 +
.../abinit/files/6.12.1-libabinit_options.patch | 57 ++++
sci-physics/abinit/files/6.12.1-xmalloc.patch | 48 +++
sci-physics/abinit/metadata.xml | 5 +
20 files changed, 1575 insertions(+), 279 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index ec29389..60bf2cd 100644
--- a/sci-libs/bigdft/ChangeLog
+++ b/sci-libs/bigdft/ChangeLog
@@ -2,6 +2,21 @@
# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*bigdft-1.6_pre1 (22 Mar 2012)
+*bigdft-1.6_pre0 (22 Mar 2012)
+
+ 22 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild, +bigdft-1.6_pre0.ebuild,
+ +bigdft-1.6_pre1.ebuild, bigdft-1.6.0.ebuild,
+ +files/bigdft-1.6.0-libxc_dir_include.patch,
+ +files/bigdft-1.6-tuto.1-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto.1-libxc_dir_include.patch,
+ +files/bigdft-1.6-tuto-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto-libxc_dir_include.patch:
+ Old versions used by old versions of abinit ressurected. May be removed
+ forever if nobody complains about the latest abinit. 1.6.0 corrected,
+ 1.6_pre0 and 1.6_pre1 added; 1.6_pre1 is used by sci-physics/abinit-6.12.1.
+
*bigdft-1.6.0 (18 Feb 2012)
18 Feb 2012; Justin Lecher <jlec@gentoo.org> -bigdft-1.2.0.2.ebuild,
diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
new file mode 100644
index 0000000..208b45d
--- /dev/null
+++ b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
@@ -0,0 +1,89 @@
+# Copyright 1999-2012 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}"/${P}-0002.patch \
+ "${FILESDIR}"/${P}-0003.patch \
+ "${FILESDIR}"/${P}-0004.patch \
+ "${FILESDIR}"/${P}-testH.patch
+
+ rm -r src/PSolver/ABINIT-common
+ mv ../${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_LIBXC=1 || die "make failed"
+ if use doc; then
+ emake HAVE_LIBXC=1 doc || die "make doc failed"
+ fi
+}
+
+src_test() {
+ if use test; then
+ emake check
+ fi
+}
+
+src_install() {
+ emake HAVE_LIBXC=1 DESTDIR="${D}" install || die "install failed"
+ dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed"
+}
diff --git a/sci-libs/bigdft/bigdft-1.6.0.ebuild b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
similarity index 51%
copy from sci-libs/bigdft/bigdft-1.6.0.ebuild
copy to sci-libs/bigdft/bigdft-1.2.0.5.ebuild
index 2def6c6..161d7de 100644
--- a/sci-libs/bigdft/bigdft-1.6.0.ebuild
+++ b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
@@ -4,9 +4,7 @@
EAPI=3
-FORTRAN_STANDARD=90
-
-inherit autotools-utils eutils fortran-2 toolchain-funcs
+inherit eutils fortran-2 toolchain-funcs
DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
@@ -17,14 +15,13 @@ SRC_URI="
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86"
-IUSE="cuda doc mpi static-libs test"
+IUSE="cuda doc mpi test"
RDEPEND="
- sci-libs/libxc[fortran]
+ =sci-libs/libxc-1*[fortran]
virtual/blas
virtual/fortran
virtual/lapack
- virtual/opencl
mpi? ( virtual/mpi )
cuda? ( dev-util/nvidia-cuda-sdk )"
DEPEND="${RDEPEND}
@@ -32,7 +29,20 @@ DEPEND="${RDEPEND}
>=sys-devel/autoconf-2.59
doc? ( virtual/latex-base )"
-pkg_setup() {
+src_prepare() {
+ epatch \
+ "${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"
@@ -40,41 +50,34 @@ pkg_setup() {
else
tc-export FC CC
fi
- fortran-2_pkg_setup
-}
-
-src_prepare() {
- mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/ || die
- sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \
- src/PSolver/ABINIT-common/Makefile.* || die
- sed -i -e's%config\.inc%config.h%g' \
- src/PSolver/ABINIT-common/*.F90 || die
- autotools-utils_src_prepare
-}
-
-src_configure() {
- local myeconfargs=(
- --enable-libpoissonsolver
- --enable-libbigdft
- --enable-binaries
- --with-moduledir=/usr/$(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 mpi)
- $(use_enable cuda cuda-gpu)
- $(use_with cuda cuda-path /opt/cuda)
- $(use_with cuda lib-cutils /opt/cuda/lib)
- FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}"
+ 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)"
- )
- autotools-utils_src_configure
}
src_compile() {
- autotools-utils_src_compile HAVE_ETSF_XC=1
- use doc && autotools-utils_src_compile HAVE_ETSF_XC=1 doc
+ 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() {
diff --git a/sci-libs/bigdft/bigdft-1.6.0.ebuild b/sci-libs/bigdft/bigdft-1.6.0.ebuild
index 2def6c6..66ea41f 100644
--- a/sci-libs/bigdft/bigdft-1.6.0.ebuild
+++ b/sci-libs/bigdft/bigdft-1.6.0.ebuild
@@ -2,82 +2,122 @@
# Distributed under the terms of the GNU General Public License v2
# $Header: $
-EAPI=3
+EAPI="4"
-FORTRAN_STANDARD=90
-
-inherit autotools-utils eutils fortran-2 toolchain-funcs
+inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs
DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
+
+REAL_P="${P/_pre0/-tuto}"
+S="${WORKDIR}/${REAL_P}"
+
SRC_URI="
- http://inac.cea.fr/L_Sim/BigDFT/${P}.tar.gz
- http://inac.cea.fr/L_Sim/BigDFT/${PN}-1.3.2.tar.gz"
+ http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz
+ "
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86"
-IUSE="cuda doc mpi static-libs test"
+IUSE="cuda doc etsf_io mpi netcdf opencl test"
RDEPEND="
- sci-libs/libxc[fortran]
+ =sci-libs/libxc-1*[fortran]
virtual/blas
virtual/fortran
virtual/lapack
- virtual/opencl
mpi? ( virtual/mpi )
- cuda? ( dev-util/nvidia-cuda-sdk )"
+ cuda? ( dev-util/nvidia-cuda-sdk )
+ opencl? (
+ || (
+ dev-util/nvidia-cuda-sdk
+ dev-util/amdstream
+ )
+ )
+ etsf_io? ( sci-libs/etsf_io )
+ netcdf? (
+ sci-libs/netcdf[fortran]
+ )
+ "
DEPEND="${RDEPEND}
dev-util/pkgconfig
>=sys-devel/autoconf-2.59
doc? ( virtual/latex-base )"
+DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
+
+FORTRAN_STANDARD=90
+
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
if use mpi; then
export FC="mpif90"
+ export F77="mpif77"
export CC="mpicc"
else
- tc-export FC CC
+ tc-export FC F77 CC
fi
+
fortran-2_pkg_setup
}
src_prepare() {
- mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/ || die
- sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \
- src/PSolver/ABINIT-common/Makefile.* || die
- sed -i -e's%config\.inc%config.h%g' \
- src/PSolver/ABINIT-common/*.F90 || die
- autotools-utils_src_prepare
+ epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
+ eautoreconf
}
src_configure() {
-
+ local modules="/usr/$(get_libdir)/finclude"
+ local netcdff_libs="-lnetcdff"
+ filter-flags '-m*' '-O*' "-pipe"
+ local nvcflags="${CFLAGS}"
+# _filter-var nvcflags '-m*' '-O*' "-pipe"
local myeconfargs=(
- --enable-libpoissonsolver
+ $(use_enable mpi)
+ --enable-optimised-convolution
+ --enable-pseudo
--enable-libbigdft
--enable-binaries
- --with-moduledir=/usr/$(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"
- $(use_enable mpi)
+ --disable-minima-hopping
+ --with-moduledir="${modules}"
+ --with-ext-linalg="$(pkg-config --libs-only-l lapack) \
+ $(pkg-config --libs-only-l blas)"
+ --with-ext-linalg-path="$(pkg-config --libs-only-L lapack) \
+ $(pkg-config --libs-only-L blas)"
+ --disable-internal-libxc
+ --with-libxc-path="/usr"
+ --with-libxc-include="${modules}"
$(use_enable cuda cuda-gpu)
$(use_with cuda cuda-path /opt/cuda)
- $(use_with cuda lib-cutils /opt/cuda/lib)
- FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}"
+ $(use_with cuda nvcc-flags "${nvcflags}")
+ $(use_enable opencl)
+ $(use_with opencl ocl-path /usr)
+ $(use_with etsf_io etsf-io)
+ $(use_with etsf_io etsf-io-path "/usr")
+ $(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)")
+ "$(use etsf_io && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")"
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}"
LD="$(tc-getLD)"
+ CPP="$(tc-getCPP)"
)
autotools-utils_src_configure
}
src_compile() {
- autotools-utils_src_compile HAVE_ETSF_XC=1
- use doc && autotools-utils_src_compile HAVE_ETSF_XC=1 doc
+ #autotools-utils_src_compile() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ emake -j1 || die 'emake failed'
+ sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
+ popd > /dev/null
+
+ use doc && autotools-utils_src_compile doc
+}
+
+src_test() {
+ use test && autotools-utils_src_test
}
src_install() {
- emake HAVE_ETSF_XC=1 DESTDIR="${D}" install || die "install failed"
- dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed"
+ autotools-utils_src_install HAVE_LIBXC=1
}
diff --git a/sci-libs/bigdft/bigdft-1.6_pre0.ebuild b/sci-libs/bigdft/bigdft-1.6_pre0.ebuild
new file mode 100644
index 0000000..f15fa23
--- /dev/null
+++ b/sci-libs/bigdft/bigdft-1.6_pre0.ebuild
@@ -0,0 +1,125 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs
+
+DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
+HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
+
+REAL_P="${P/_pre/-tuto.}"
+REAL_P="${REAL_P/-tuto.0/-tuto}"
+S="${WORKDIR}/${REAL_P}"
+
+SRC_URI="
+ http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz
+ "
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda doc etsf_io mpi netcdf opencl test"
+
+RDEPEND="
+ =sci-libs/libxc-1*[fortran]
+ virtual/blas
+ virtual/fortran
+ virtual/lapack
+ mpi? ( virtual/mpi )
+ cuda? ( dev-util/nvidia-cuda-sdk )
+ opencl? (
+ || (
+ dev-util/nvidia-cuda-sdk
+ dev-util/amdstream
+ )
+ )
+ etsf_io? ( sci-libs/etsf_io )
+ netcdf? (
+ sci-libs/netcdf[fortran]
+ )
+ "
+DEPEND="${RDEPEND}
+ dev-util/pkgconfig
+ >=sys-devel/autoconf-2.59
+ doc? ( virtual/latex-base )"
+
+DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ else
+ tc-export FC F77 CC
+ fi
+
+ fortran-2_pkg_setup
+}
+
+src_prepare() {
+ epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
+ epatch "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch
+ eautoreconf
+}
+
+src_configure() {
+ local modules="/usr/$(get_libdir)/finclude"
+ local netcdff_libs="-lnetcdff"
+ filter-flags '-m*' '-O*' "-pipe"
+ local nvcflags="${CFLAGS}"
+# _filter-var nvcflags '-m*' '-O*' "-pipe"
+ local myeconfargs=(
+ $(use_enable mpi)
+ --enable-optimised-convolution
+ --enable-pseudo
+ --enable-libbigdft
+ --enable-binaries
+ --disable-minima-hopping
+ --with-moduledir="${modules}"
+ --with-ext-linalg="$(pkg-config --libs-only-l lapack) \
+ $(pkg-config --libs-only-l blas)"
+ --with-ext-linalg-path="$(pkg-config --libs-only-L lapack) \
+ $(pkg-config --libs-only-L blas)"
+ --disable-internal-libxc
+ --with-libxc-path="/usr"
+ --with-libxc-include="${modules}"
+ $(use_enable cuda cuda-gpu)
+ $(use_with cuda cuda-path /opt/cuda)
+ $(use_with cuda nvcc-flags "${nvcflags}")
+ $(use_enable opencl)
+ $(use_with opencl ocl-path /usr)
+ $(use_with etsf_io etsf-io)
+ $(use_with etsf_io etsf-io-path "/usr")
+ $(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)")
+ "$(use etsf_io && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")"
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}"
+ LD="$(tc-getLD)"
+ CPP="$(tc-getCPP)"
+ )
+ autotools-utils_src_configure
+}
+
+src_compile() {
+ #autotools-utils_src_compile() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ emake -j1 || die 'emake failed'
+ sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
+ popd > /dev/null
+
+ use doc && autotools-utils_src_compile doc
+}
+
+src_test() {
+ use test && autotools-utils_src_test
+}
+
+src_install() {
+ autotools-utils_src_install HAVE_LIBXC=1
+}
diff --git a/sci-libs/bigdft/bigdft-1.6_pre1.ebuild b/sci-libs/bigdft/bigdft-1.6_pre1.ebuild
new file mode 100644
index 0000000..21cff15
--- /dev/null
+++ b/sci-libs/bigdft/bigdft-1.6_pre1.ebuild
@@ -0,0 +1,128 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs
+
+DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
+HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
+
+REAL_P="${P/_pre/-tuto.}"
+REAL_P="${REAL_P/-tuto.0/-tuto}"
+S="${WORKDIR}/${REAL_P}"
+
+SRC_URI="
+ http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz
+ "
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda doc etsf_io mpi netcdf opencl test"
+
+RDEPEND="
+ =sci-libs/libxc-1*[fortran]
+ virtual/blas
+ virtual/fortran
+ virtual/lapack
+ mpi? ( virtual/mpi )
+ cuda? ( dev-util/nvidia-cuda-sdk )
+ opencl? (
+ || (
+ dev-util/nvidia-cuda-sdk
+ dev-util/amdstream
+ )
+ )
+ etsf_io? ( sci-libs/etsf_io )
+ netcdf? (
+ sci-libs/netcdf[fortran]
+ )
+ "
+DEPEND="${RDEPEND}
+ dev-util/pkgconfig
+ >=sys-devel/autoconf-2.59
+ doc? ( virtual/latex-base )"
+
+DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ else
+ tc-export FC F77 CC
+ fi
+
+ fortran-2_pkg_setup
+}
+
+src_prepare() {
+ epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
+ epatch "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch
+ sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure
+ sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure.ac
+ eautoreconf
+}
+
+src_configure() {
+ local modules="/usr/$(get_libdir)/finclude"
+ local netcdff_libs="-lnetcdff"
+ filter-flags '-m*' '-O*' "-pipe"
+ local nvcflags="${CFLAGS}"
+# _filter-var nvcflags '-m*' '-O*' "-pipe"
+ local myeconfargs=(
+ $(use_enable mpi)
+ --enable-optimised-convolution
+ --enable-pseudo
+ --enable-libbigdft
+ --enable-binaries
+ --disable-minima-hopping
+ --with-moduledir="${modules}"
+ --with-ext-linalg="$(pkg-config --libs-only-l lapack) \
+ $(pkg-config --libs-only-l blas)"
+ --with-ext-linalg-path="$(pkg-config --libs-only-L lapack) \
+ $(pkg-config --libs-only-L blas)"
+ --enable-libxc
+ --disable-internal-libxc
+ --with-libxc-path="/usr"
+ --with-libxc-include="${modules}"
+ $(use_enable cuda cuda-gpu)
+ $(use_with cuda cuda-path /opt/cuda)
+ $(use_with cuda nvcc-flags "${nvcflags}")
+ $(use_enable opencl)
+ $(use_with opencl ocl-path /usr)
+ $(use_with etsf_io etsf-io)
+ $(use_with etsf_io etsf-io-path "/usr")
+ $(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)")
+ "$(use etsf_io && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")"
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}"
+ LD="$(tc-getLD)"
+ CPP="$(tc-getCPP)"
+ )
+ autotools-utils_src_configure
+}
+
+src_compile() {
+ #autotools-utils_src_compile() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ emake -j1 || die 'emake failed'
+ sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
+ popd > /dev/null
+
+ use doc && autotools-utils_src_compile doc
+}
+
+src_test() {
+ use test && autotools-utils_src_test
+}
+
+src_install() {
+ autotools-utils_src_install HAVE_LIBXC=1
+}
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch
new file mode 100644
index 0000000..3ddde70
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch
@@ -0,0 +1,203 @@
+diff -Naur bigdft-1.6-tuto_orig/Makefile.am bigdft-1.6-tuto/Makefile.am
+--- Makefile.am 2011-10-18 07:39:52.000000000 +0000
++++ Makefile.am 2012-03-21 10:08:44.000000000 +0000
+@@ -4,7 +4,10 @@
+
+ ACLOCAL_AMFLAGS = -I config/m4
+
+-DISTCLEANFILES = config.inc
++DISTCLEANFILES = config.inc bigdft.pc
++
++pkgconfigdir = $(libdir)/pkgconfig
++pkgconfig_DATA = bigdft.pc
+
+ if BUILD_LIBABINIT
+ libABINIT_dir = libABINIT/src
+diff -Naur bigdft-1.6-tuto_orig/Makefile.in bigdft-1.6-tuto/Makefile.in
+--- Makefile.in 2012-03-21 10:03:28.000000000 +0000
++++ Makefile.in 2012-03-21 10:20:48.000000000 +0000
+@@ -33,7 +33,7 @@
+ POST_UNINSTALL = :
+ subdir = .
+ DIST_COMMON = README $(am__configure_deps) $(srcdir)/Makefile.am \
+- $(srcdir)/Makefile.in $(srcdir)/config.h.in \
++ $(srcdir)/Makefile.in $(srcdir)/bigdft.pc.in $(srcdir)/config.h.in \
+ $(top_srcdir)/config/Doxyfile.in $(top_srcdir)/configure \
+ AUTHORS COPYING ChangeLog INSTALL NEWS config/depcomp \
+ config/install-sh config/missing
+@@ -48,7 +48,7 @@
+ configure.lineno config.status.lineno
+ mkinstalldirs = $(install_sh) -d
+ CONFIG_HEADER = config.h
+-CONFIG_CLEAN_FILES = config/Doxyfile
++CONFIG_CLEAN_FILES = bigdft.pc config/Doxyfile
+ CONFIG_CLEAN_VPATH_FILES =
+ SOURCES =
+ DIST_SOURCES =
+@@ -59,6 +59,35 @@
+ install-pdf-recursive install-ps-recursive install-recursive \
+ installcheck-recursive installdirs-recursive pdf-recursive \
+ ps-recursive uninstall-recursive
++am__vpath_adj_setup = srcdirstrip=`echo "$(srcdir)" | sed 's|.|.|g'`;
++am__vpath_adj = case $$p in \
++ $(srcdir)/*) f=`echo "$$p" | sed "s|^$$srcdirstrip/||"`;; \
++ *) f=$$p;; \
++ esac;
++am__strip_dir = f=`echo $$p | sed -e 's|^.*/||'`;
++am__install_max = 40
++am__nobase_strip_setup = \
++ srcdirstrip=`echo "$(srcdir)" | sed 's/[].[^$$\\*|]/\\\\&/g'`
++am__nobase_strip = \
++ for p in $$list; do echo "$$p"; done | sed -e "s|$$srcdirstrip/||"
++am__nobase_list = $(am__nobase_strip_setup); \
++ for p in $$list; do echo "$$p $$p"; done | \
++ sed "s| $$srcdirstrip/| |;"' / .*\//!s/ .*/ ./; s,\( .*\)/[^/]*$$,\1,' | \
++ $(AWK) 'BEGIN { files["."] = "" } { files[$$2] = files[$$2] " " $$1; \
++ if (++n[$$2] == $(am__install_max)) \
++ { print $$2, files[$$2]; n[$$2] = 0; files[$$2] = "" } } \
++ END { for (dir in files) print dir, files[dir] }'
++am__base_list = \
++ sed '$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;s/\n/ /g' | \
++ sed '$$!N;$$!N;$$!N;$$!N;s/\n/ /g'
++am__uninstall_files_from_dir = { \
++ test -z "$$files" \
++ || { test ! -d "$$dir" && test ! -f "$$dir" && test ! -r "$$dir"; } \
++ || { echo " ( cd '$$dir' && rm -f" $$files ")"; \
++ $(am__cd) "$$dir" && rm -f $$files; }; \
++ }
++am__installdirs = "$(DESTDIR)$(pkgconfigdir)"
++DATA = $(pkgconfig_DATA)
+ RECURSIVE_CLEAN_TARGETS = mostlyclean-recursive clean-recursive \
+ distclean-recursive maintainer-clean-recursive
+ AM_RECURSIVE_TARGETS = $(RECURSIVE_TARGETS:-recursive=) \
+@@ -232,7 +261,9 @@
+ config/m4
+
+ ACLOCAL_AMFLAGS = -I config/m4
+-DISTCLEANFILES = config.inc
++DISTCLEANFILES = config.inc bigdft.pc
++pkgconfigdir = $(libdir)/pkgconfig
++pkgconfig_DATA = bigdft.pc
+ @BUILD_LIBABINIT_FALSE@libABINIT_dir =
+ @BUILD_LIBABINIT_TRUE@libABINIT_dir = libABINIT/src
+ @BUILD_LIBXC_FALSE@libXC_dir =
+@@ -307,8 +338,28 @@
+
+ distclean-hdr:
+ -rm -f config.h stamp-h1
++bigdft.pc: $(top_builddir)/config.status $(srcdir)/bigdft.pc.in
++ cd $(top_builddir) && $(SHELL) ./config.status $@
+ config/Doxyfile: $(top_builddir)/config.status $(top_srcdir)/config/Doxyfile.in
+ cd $(top_builddir) && $(SHELL) ./config.status $@
++install-pkgconfigDATA: $(pkgconfig_DATA)
++ @$(NORMAL_INSTALL)
++ test -z "$(pkgconfigdir)" || $(MKDIR_P) "$(DESTDIR)$(pkgconfigdir)"
++ @list='$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=; \
++ for p in $$list; do \
++ if test -f "$$p"; then d=; else d="$(srcdir)/"; fi; \
++ echo "$$d$$p"; \
++ done | $(am__base_list) | \
++ while read files; do \
++ echo " $(INSTALL_DATA) $$files '$(DESTDIR)$(pkgconfigdir)'"; \
++ $(INSTALL_DATA) $$files "$(DESTDIR)$(pkgconfigdir)" || exit $$?; \
++ done
++
++uninstall-pkgconfigDATA:
++ @$(NORMAL_UNINSTALL)
++ @list='$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=; \
++ files=`for p in $$list; do echo $$p; done | sed -e 's|^.*/||'`; \
++ dir='$(DESTDIR)$(pkgconfigdir)'; $(am__uninstall_files_from_dir)
+
+ # This directory's subdirectories are mostly independent; you can cd
+ # into them and run `make' without going through this Makefile.
+@@ -622,9 +673,12 @@
+ exit 1; } >&2
+ check-am: all-am
+ check: check-recursive
+-all-am: Makefile config.h
++all-am: Makefile $(DATA) config.h
+ installdirs: installdirs-recursive
+ installdirs-am:
++ for dir in "$(DESTDIR)$(pkgconfigdir)"; do \
++ test -z "$$dir" || $(MKDIR_P) "$$dir"; \
++ done
+ install: install-recursive
+ install-exec: install-exec-recursive
+ install-data: install-data-recursive
+@@ -672,7 +726,7 @@
+
+ info-am:
+
+-install-data-am:
++install-data-am: install-pkgconfigDATA
+
+ install-dvi: install-dvi-recursive
+
+@@ -718,7 +772,7 @@
+
+ ps-am:
+
+-uninstall-am:
++uninstall-am: uninstall-pkgconfigDATA
+
+ .MAKE: $(RECURSIVE_CLEAN_TARGETS) $(RECURSIVE_TARGETS) all \
+ ctags-recursive install-am install-strip tags-recursive
+@@ -733,10 +787,10 @@
+ install-data-am install-dvi install-dvi-am install-exec \
+ install-exec-am install-html install-html-am install-info \
+ install-info-am install-man install-pdf install-pdf-am \
+- install-ps install-ps-am install-strip installcheck \
++ install-pkgconfigDATA install-ps install-ps-am install-strip installcheck \
+ installcheck-am installdirs installdirs-am maintainer-clean \
+ maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
+- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am
++ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-pkgconfigDATA
+
+ configure
+
+diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
+--- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000
++++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000
+@@ -0,0 +1,11 @@
++prefix=@prefix@
++exec_prefix=@exec_prefix@
++libdir=@libdir@
++includedir=@includedir@
++
++Name: libbigdft
++Description: Library for DFT calculation over wavelets.
++Requires:
++Version: @VERSION@
++Libs: -L${libdir} -lbigdft -lpoissonsolver @LIBS@ @FCLIBS@
++Cflags: -I${includedir}
+diff -Naur bigdft-1.6-tuto_orig/configure bigdft-1.6-tuto/configure
+--- configure 2012-03-21 10:03:26.000000000 +0000
++++ configure 2012-03-21 11:04:52.000000000 +0000
+@@ -8512,7 +8512,7 @@
+ docdir="${docdir}"
+
+
+-ac_config_files="$ac_config_files Makefile libABINIT/src/Makefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile"
++ac_config_files="$ac_config_files Makefile bigdft.pc libABINIT/src/Makefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile"
+
+
+ # Call libXC ./configure script recursively.
+@@ -9349,6 +9349,7 @@
+ "config.h") CONFIG_HEADERS="$CONFIG_HEADERS config.h" ;;
+ "depfiles") CONFIG_COMMANDS="$CONFIG_COMMANDS depfiles" ;;
+ "Makefile") CONFIG_FILES="$CONFIG_FILES Makefile" ;;
++ "bigdft.pc") CONFIG_FILES="$CONFIG_FILES bigdft.pc" ;;
+ "libABINIT/src/Makefile") CONFIG_FILES="$CONFIG_FILES libABINIT/src/Makefile" ;;
+ "config/Doxyfile") CONFIG_FILES="$CONFIG_FILES config/Doxyfile" ;;
+ "src/Makefile") CONFIG_FILES="$CONFIG_FILES src/Makefile" ;;
+diff -Naur bigdft-1.6-tuto_orig/configure.ac bigdft-1.6-tuto/configure.ac
+--- configure.ac 2012-03-21 10:03:02.000000000 +0000
++++ configure.ac 2012-03-21 10:48:53.000000000 +0000
+@@ -715,6 +715,7 @@
+ dnl Give the name of file.in to transform to file
+ AC_CONFIG_FILES([
+ Makefile
++bigdft.pc
+ libABINIT/src/Makefile
+ config/Doxyfile
+ src/Makefile
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch
new file mode 100644
index 0000000..16aca5e
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch
@@ -0,0 +1,50 @@
+--- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
++++ configure.ac 2011-11-23 14:09:19.000000000 +0000
+@@ -564,14 +564,17 @@
+ dnl Test the libXC library
+ ac_internal_libxc="yes"
+ AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc], [Do not build and link with internal libXC library (default = yes).]), ac_internal_libxc=$enableval, ac_internal_libxc="yes")
+-AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib and module files (default = None).]),
++AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib files (default = None).]),
+ ac_libxc_dir=$withval, ac_libxc_dir=)
++AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give the path for an external libXC library module files (default = None).]),
++ ac_libxc_dir_include=$withval, ac_libxc_dir_include=)
+ ac_use_libxc="no"
+ ac_build_libxc=$ac_internal_libxc
+ if test "$ac_internal_libxc" = "yes" ; then
+ ac_build_libxc="yes"
+ ac_use_libxc="yes"
+ ac_libxc_dir="$top_builddir"/libxc-1.1.0/src
++ ac_libxc_dir_include="$ac_libxc_dir"/include
+ AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src)
+ AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src)
+ LDFLAGS="$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs"
+@@ -579,6 +582,9 @@
+ else
+ if test -n "$ac_libxc_dir" ; then
+ LDFLAGS="$LDFLAGS -L$ac_libxc_dir/lib"
++ if test x"$ac_libxc_dir_include" = x ; then
++ ac_libxc_dir_include="$ac_libxc_dir"/include
++ fi
+
+ dnl Test the given implementation of libXC.
+ ac_libxc_libname="xc"
+@@ -587,13 +593,13 @@
+ ac_libxc_libname="dft_xc"
+ AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=yes, withlibxc=no)
+ fi
+- AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$capitalize_module_ext, funcs="yes", funcs="no")
+- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$capitalize_module_ext, lib="yes", lib="no")
+- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$capitalize_module_ext, types="yes", types="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$capitalize_module_ext, funcs="yes", funcs="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$capitalize_module_ext, lib="yes", lib="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$capitalize_module_ext, types="yes", types="no")
+ if test "$withlibxc" = "yes" -a "$funcs" = "yes" -a "$lib" = "yes" -a "$types" = "yes"; then
+ ac_use_libxc="yes"
+- AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include)
+- AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include)
++ AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include)
++ AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include)
+ LIBXC_LIBS="-l"$ac_libxc_libname
+ fi
+ else
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch
new file mode 100644
index 0000000..3ddde70
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch
@@ -0,0 +1,203 @@
+diff -Naur bigdft-1.6-tuto_orig/Makefile.am bigdft-1.6-tuto/Makefile.am
+--- Makefile.am 2011-10-18 07:39:52.000000000 +0000
++++ Makefile.am 2012-03-21 10:08:44.000000000 +0000
+@@ -4,7 +4,10 @@
+
+ ACLOCAL_AMFLAGS = -I config/m4
+
+-DISTCLEANFILES = config.inc
++DISTCLEANFILES = config.inc bigdft.pc
++
++pkgconfigdir = $(libdir)/pkgconfig
++pkgconfig_DATA = bigdft.pc
+
+ if BUILD_LIBABINIT
+ libABINIT_dir = libABINIT/src
+diff -Naur bigdft-1.6-tuto_orig/Makefile.in bigdft-1.6-tuto/Makefile.in
+--- Makefile.in 2012-03-21 10:03:28.000000000 +0000
++++ Makefile.in 2012-03-21 10:20:48.000000000 +0000
+@@ -33,7 +33,7 @@
+ POST_UNINSTALL = :
+ subdir = .
+ DIST_COMMON = README $(am__configure_deps) $(srcdir)/Makefile.am \
+- $(srcdir)/Makefile.in $(srcdir)/config.h.in \
++ $(srcdir)/Makefile.in $(srcdir)/bigdft.pc.in $(srcdir)/config.h.in \
+ $(top_srcdir)/config/Doxyfile.in $(top_srcdir)/configure \
+ AUTHORS COPYING ChangeLog INSTALL NEWS config/depcomp \
+ config/install-sh config/missing
+@@ -48,7 +48,7 @@
+ configure.lineno config.status.lineno
+ mkinstalldirs = $(install_sh) -d
+ CONFIG_HEADER = config.h
+-CONFIG_CLEAN_FILES = config/Doxyfile
++CONFIG_CLEAN_FILES = bigdft.pc config/Doxyfile
+ CONFIG_CLEAN_VPATH_FILES =
+ SOURCES =
+ DIST_SOURCES =
+@@ -59,6 +59,35 @@
+ install-pdf-recursive install-ps-recursive install-recursive \
+ installcheck-recursive installdirs-recursive pdf-recursive \
+ ps-recursive uninstall-recursive
++am__vpath_adj_setup = srcdirstrip=`echo "$(srcdir)" | sed 's|.|.|g'`;
++am__vpath_adj = case $$p in \
++ $(srcdir)/*) f=`echo "$$p" | sed "s|^$$srcdirstrip/||"`;; \
++ *) f=$$p;; \
++ esac;
++am__strip_dir = f=`echo $$p | sed -e 's|^.*/||'`;
++am__install_max = 40
++am__nobase_strip_setup = \
++ srcdirstrip=`echo "$(srcdir)" | sed 's/[].[^$$\\*|]/\\\\&/g'`
++am__nobase_strip = \
++ for p in $$list; do echo "$$p"; done | sed -e "s|$$srcdirstrip/||"
++am__nobase_list = $(am__nobase_strip_setup); \
++ for p in $$list; do echo "$$p $$p"; done | \
++ sed "s| $$srcdirstrip/| |;"' / .*\//!s/ .*/ ./; s,\( .*\)/[^/]*$$,\1,' | \
++ $(AWK) 'BEGIN { files["."] = "" } { files[$$2] = files[$$2] " " $$1; \
++ if (++n[$$2] == $(am__install_max)) \
++ { print $$2, files[$$2]; n[$$2] = 0; files[$$2] = "" } } \
++ END { for (dir in files) print dir, files[dir] }'
++am__base_list = \
++ sed '$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;s/\n/ /g' | \
++ sed '$$!N;$$!N;$$!N;$$!N;s/\n/ /g'
++am__uninstall_files_from_dir = { \
++ test -z "$$files" \
++ || { test ! -d "$$dir" && test ! -f "$$dir" && test ! -r "$$dir"; } \
++ || { echo " ( cd '$$dir' && rm -f" $$files ")"; \
++ $(am__cd) "$$dir" && rm -f $$files; }; \
++ }
++am__installdirs = "$(DESTDIR)$(pkgconfigdir)"
++DATA = $(pkgconfig_DATA)
+ RECURSIVE_CLEAN_TARGETS = mostlyclean-recursive clean-recursive \
+ distclean-recursive maintainer-clean-recursive
+ AM_RECURSIVE_TARGETS = $(RECURSIVE_TARGETS:-recursive=) \
+@@ -232,7 +261,9 @@
+ config/m4
+
+ ACLOCAL_AMFLAGS = -I config/m4
+-DISTCLEANFILES = config.inc
++DISTCLEANFILES = config.inc bigdft.pc
++pkgconfigdir = $(libdir)/pkgconfig
++pkgconfig_DATA = bigdft.pc
+ @BUILD_LIBABINIT_FALSE@libABINIT_dir =
+ @BUILD_LIBABINIT_TRUE@libABINIT_dir = libABINIT/src
+ @BUILD_LIBXC_FALSE@libXC_dir =
+@@ -307,8 +338,28 @@
+
+ distclean-hdr:
+ -rm -f config.h stamp-h1
++bigdft.pc: $(top_builddir)/config.status $(srcdir)/bigdft.pc.in
++ cd $(top_builddir) && $(SHELL) ./config.status $@
+ config/Doxyfile: $(top_builddir)/config.status $(top_srcdir)/config/Doxyfile.in
+ cd $(top_builddir) && $(SHELL) ./config.status $@
++install-pkgconfigDATA: $(pkgconfig_DATA)
++ @$(NORMAL_INSTALL)
++ test -z "$(pkgconfigdir)" || $(MKDIR_P) "$(DESTDIR)$(pkgconfigdir)"
++ @list='$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=; \
++ for p in $$list; do \
++ if test -f "$$p"; then d=; else d="$(srcdir)/"; fi; \
++ echo "$$d$$p"; \
++ done | $(am__base_list) | \
++ while read files; do \
++ echo " $(INSTALL_DATA) $$files '$(DESTDIR)$(pkgconfigdir)'"; \
++ $(INSTALL_DATA) $$files "$(DESTDIR)$(pkgconfigdir)" || exit $$?; \
++ done
++
++uninstall-pkgconfigDATA:
++ @$(NORMAL_UNINSTALL)
++ @list='$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=; \
++ files=`for p in $$list; do echo $$p; done | sed -e 's|^.*/||'`; \
++ dir='$(DESTDIR)$(pkgconfigdir)'; $(am__uninstall_files_from_dir)
+
+ # This directory's subdirectories are mostly independent; you can cd
+ # into them and run `make' without going through this Makefile.
+@@ -622,9 +673,12 @@
+ exit 1; } >&2
+ check-am: all-am
+ check: check-recursive
+-all-am: Makefile config.h
++all-am: Makefile $(DATA) config.h
+ installdirs: installdirs-recursive
+ installdirs-am:
++ for dir in "$(DESTDIR)$(pkgconfigdir)"; do \
++ test -z "$$dir" || $(MKDIR_P) "$$dir"; \
++ done
+ install: install-recursive
+ install-exec: install-exec-recursive
+ install-data: install-data-recursive
+@@ -672,7 +726,7 @@
+
+ info-am:
+
+-install-data-am:
++install-data-am: install-pkgconfigDATA
+
+ install-dvi: install-dvi-recursive
+
+@@ -718,7 +772,7 @@
+
+ ps-am:
+
+-uninstall-am:
++uninstall-am: uninstall-pkgconfigDATA
+
+ .MAKE: $(RECURSIVE_CLEAN_TARGETS) $(RECURSIVE_TARGETS) all \
+ ctags-recursive install-am install-strip tags-recursive
+@@ -733,10 +787,10 @@
+ install-data-am install-dvi install-dvi-am install-exec \
+ install-exec-am install-html install-html-am install-info \
+ install-info-am install-man install-pdf install-pdf-am \
+- install-ps install-ps-am install-strip installcheck \
++ install-pkgconfigDATA install-ps install-ps-am install-strip installcheck \
+ installcheck-am installdirs installdirs-am maintainer-clean \
+ maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
+- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am
++ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-pkgconfigDATA
+
+ configure
+
+diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
+--- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000
++++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000
+@@ -0,0 +1,11 @@
++prefix=@prefix@
++exec_prefix=@exec_prefix@
++libdir=@libdir@
++includedir=@includedir@
++
++Name: libbigdft
++Description: Library for DFT calculation over wavelets.
++Requires:
++Version: @VERSION@
++Libs: -L${libdir} -lbigdft -lpoissonsolver @LIBS@ @FCLIBS@
++Cflags: -I${includedir}
+diff -Naur bigdft-1.6-tuto_orig/configure bigdft-1.6-tuto/configure
+--- configure 2012-03-21 10:03:26.000000000 +0000
++++ configure 2012-03-21 11:04:52.000000000 +0000
+@@ -8512,7 +8512,7 @@
+ docdir="${docdir}"
+
+
+-ac_config_files="$ac_config_files Makefile libABINIT/src/Makefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile"
++ac_config_files="$ac_config_files Makefile bigdft.pc libABINIT/src/Makefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile"
+
+
+ # Call libXC ./configure script recursively.
+@@ -9349,6 +9349,7 @@
+ "config.h") CONFIG_HEADERS="$CONFIG_HEADERS config.h" ;;
+ "depfiles") CONFIG_COMMANDS="$CONFIG_COMMANDS depfiles" ;;
+ "Makefile") CONFIG_FILES="$CONFIG_FILES Makefile" ;;
++ "bigdft.pc") CONFIG_FILES="$CONFIG_FILES bigdft.pc" ;;
+ "libABINIT/src/Makefile") CONFIG_FILES="$CONFIG_FILES libABINIT/src/Makefile" ;;
+ "config/Doxyfile") CONFIG_FILES="$CONFIG_FILES config/Doxyfile" ;;
+ "src/Makefile") CONFIG_FILES="$CONFIG_FILES src/Makefile" ;;
+diff -Naur bigdft-1.6-tuto_orig/configure.ac bigdft-1.6-tuto/configure.ac
+--- configure.ac 2012-03-21 10:03:02.000000000 +0000
++++ configure.ac 2012-03-21 10:48:53.000000000 +0000
+@@ -715,6 +715,7 @@
+ dnl Give the name of file.in to transform to file
+ AC_CONFIG_FILES([
+ Makefile
++bigdft.pc
+ libABINIT/src/Makefile
+ config/Doxyfile
+ src/Makefile
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch
new file mode 100644
index 0000000..6d0f604
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch
@@ -0,0 +1,50 @@
+--- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
++++ configure.ac 2011-11-23 14:09:19.000000000 +0000
+@@ -551,14 +551,17 @@
+ ac_build_libxc="no"
+ AC_ARG_ENABLE(libxc, AS_HELP_STRING([--disable-libxc], [Do not link with libXC library (default = yes).]), ac_use_libxc=$enableval, ac_use_libxc="yes")
+ AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc], [Do not build and link with internal libXC library (default = yes).]), ac_internal_libxc=$enableval, ac_internal_libxc="yes")
+-AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib and module files (default = None).]),
++AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib files (default = None).]),
+ ac_libxc_dir=$withval, ac_libxc_dir=)
++AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give the path for an external libXC library module files (default = None).]),
++ ac_libxc_dir_include=$withval, ac_libxc_dir_include=)
+ if test x"$ac_use_libxc" = x"yes" ; then
+ ac_build_libxc=$ac_internal_libxc
+ if test "$ac_internal_libxc" = "yes" ; then
+ ac_build_libxc="yes"
+ ac_use_libxc="yes"
+ ac_libxc_dir="$top_builddir"/libxc-1.1.0/src
++ ac_libxc_dir_include="$ac_libxc_dir"/include
+ AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src)
+ AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src)
+ LDFLAGS="$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs"
+@@ -566,6 +569,9 @@
+ else
+ if test -n "$ac_libxc_dir" ; then
+ LDFLAGS="$LDFLAGS -L$ac_libxc_dir/lib"
++ if test x"$ac_libxc_dir_include" = x ; then
++ ac_libxc_dir_include="$ac_libxc_dir"/include
++ fi
+
+ dnl Test the given implementation of libXC.
+ ac_libxc_libname="xc"
+@@ -574,13 +580,13 @@
+ ac_libxc_libname="dft_xc"
+ AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=yes, withlibxc=no)
+ fi
+- AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$capitalize_module_ext, funcs="yes", funcs="no")
+- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$capitalize_module_ext, lib="yes", lib="no")
+- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$capitalize_module_ext, types="yes", types="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$capitalize_module_ext, funcs="yes", funcs="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$capitalize_module_ext, lib="yes", lib="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$capitalize_module_ext, types="yes", types="no")
+ if test "$withlibxc" = "yes" -a "$funcs" = "yes" -a "$lib" = "yes" -a "$types" = "yes"; then
+ ac_use_libxc="yes"
+- AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include)
+- AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include)
++ AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include)
++ AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include)
+ LIBXC_LIBS="-l"$ac_libxc_libname
+ fi
+ else
diff --git a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
new file mode 100644
index 0000000..7179fcb
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
@@ -0,0 +1,50 @@
+--- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
++++ configure.ac 2011-11-23 14:09:19.000000000 +0000
+@@ -604,14 +604,17 @@
+ ac_build_libxc="no"
+ AC_ARG_WITH(libxc, AS_HELP_STRING([--without-libxc], [Do not link with libXC library (default = yes).]), ac_use_libxc=$enableval, ac_use_libxc="yes")
+ AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc], [Do not build and link with internal libXC library (default = yes).]), ac_internal_libxc=$enableval, ac_internal_libxc="yes")
+-AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib and module files (default = None).]),
++AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib files (default = None).]),
+ ac_libxc_dir=$withval, ac_libxc_dir=)
++AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give the path for an external libXC library module files (default = None).]),
++ ac_libxc_dir_include=$withval, ac_libxc_dir_include=)
+ if test x"$ac_use_libxc" = x"yes" ; then
+ ac_build_libxc=$ac_internal_libxc
+ if test "$ac_internal_libxc" = "yes" ; then
+ ac_build_libxc="yes"
+ ac_use_libxc="yes"
+ ac_libxc_dir="$top_builddir"/libxc-1.1.0/src
++ ac_libxc_dir_include="$ac_libxc_dir"/include
+ AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src)
+ AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src)
+ LDFLAGS="$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs"
+@@ -619,6 +622,9 @@
+ else
+ if test -n "$ac_libxc_dir" ; then
+ LDFLAGS="$LDFLAGS -L$ac_libxc_dir/lib"
++ if test x"$ac_libxc_dir_include" = x ; then
++ ac_libxc_dir_include="$ac_libxc_dir"/include
++ fi
+
+ dnl Test the given implementation of libXC.
+ ac_libxc_libname="xc"
+@@ -587,13 +593,13 @@
+ ac_libxc_libname="dft_xc"
+ AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=yes, withlibxc=no)
+ fi
+- AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$ax_fc_mod_ext, funcs="yes", funcs="no")
+- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$ax_fc_mod_ext, lib="yes", lib="no")
+- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$ax_fc_mod_ext, types="yes", types="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$ax_fc_mod_ext, funcs="yes", funcs="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$ax_fc_mod_ext, lib="yes", lib="no")
++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$ax_fc_mod_ext, types="yes", types="no")
+ if test "$withlibxc" = "yes" -a "$funcs" = "yes" -a "$lib" = "yes" -a "$types" = "yes"; then
+ ac_use_libxc="yes"
+- AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include)
+- AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include)
++ AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include)
++ AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include)
+ LIBXC_LIBS="-l"$ac_libxc_libname
+ fi
+ else
diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index b6b8822..2a5c1ee 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -1,7 +1,20 @@
# ChangeLog for sci-physics/abinit
-# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*abinit-6.12.1 (22 Mar 2012)
+
+ 22 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +files/6.12.1-autoconf.patch, -abinit-6.10.1.ebuild,
+ +files/6.12.1-gui-conf.patch, +abinit-6.12.1.ebuild,
+ +files/6.12.1-libabinit_options.patch, +files/6.12.1-xmalloc.patch,
+ +files/6.12.1-bigDFT-1.6.0.patch, metadata.xml:
+ 6.12.1 added, moved towards autotools-utils. Uses sci-libs/bigdft-1.6_pre1,
+ patching to use the latest 1.6.0 still not done. Libraries installed,
+ pkg-config file corrected; libabinit made an option, but for now would
+ conflict with sci-libs/bigdft. TO DO: Make sci-libs/bigdft compile against
+ libabinit of sci-physics/abinit, solve the resulting circular dependency.
+
*abinit-6.10.3 (14 Dec 2011)
14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> -abinit-6.8.1.ebuild,
diff --git a/sci-physics/abinit/abinit-6.10.1.ebuild b/sci-physics/abinit/abinit-6.10.1.ebuild
deleted file mode 100644
index cdd495f..0000000
--- a/sci-physics/abinit/abinit-6.10.1.ebuild
+++ /dev/null
@@ -1,211 +0,0 @@
-# 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/abinit/abinit-6.12.1.ebuild b/sci-physics/abinit/abinit-6.12.1.ebuild
new file mode 100644
index 0000000..00e1fa2
--- /dev/null
+++ b/sci-physics/abinit/abinit-6.12.1.ebuild
@@ -0,0 +1,334 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit autotools-utils 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/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gui +hdf5 libabinit mpi +netcdf python -test +threads -vdwxc"
+
+RDEPEND="=sci-libs/bigdft-1.6_pre1
+ sci-libs/etsf_io
+ =sci-libs/libxc-1*[fortran]
+ sci-physics/atompaw[libxc]
+ etsf_io? ( sci-libs/etsf_io )
+ fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
+ netcdf? (
+ sci-libs/netcdf[fortran]
+ hdf5? (
+ sci-libs/netcdf[fortran,hdf5]
+ )
+ )
+ hdf5? ( sci-libs/hdf5[fortran] )
+ sci-libs/wannier90
+ virtual/blas
+ virtual/lapack
+ gsl? ( sci-libs/gsl )
+ fftw? (
+ sci-libs/fftw:3.0
+ fftw-threads? ( sci-libs/fftw:3.0[threads] )
+ )
+ mpi? ( virtual/mpi )
+ python? ( dev-python/numpy )
+ cuda? ( dev-util/nvidia-cuda-sdk )"
+DEPEND="${RDEPEND}
+ dev-util/pkgconfig
+ gui? ( >=virtual/jdk-1.6.0
+ app-arch/sharutils
+ sys-apps/gawk )
+ dev-perl/Text-Markdown"
+
+S=${WORKDIR}/${P%[a-z]}
+
+lat1loc=""
+
+DOCS=( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING
+ README README.ChangeLog README.GPU README.xlf RELNOTES THANKS )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
+ else
+ tc-export FC F77 CC CXX
+ fi
+ 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 ]] \
+ && [[ $(gcc-minor-version) -lt 1 ]]; then
+ die "Requires gcc-4.1 or newer"
+ fi
+ fi
+
+ # Sort out some USE options
+ if use fftw-threads && ! use fftw; then
+ ewarn "fftw-threads set but fftw not used, ignored"
+ fi
+ if use cuda-double && ! use cuda; then
+ ewarn "cuda-double set but cuda not used, ignored"
+ fi
+ if use gui; then
+ lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')"
+ if locale charmap |grep -i "\<iso885915\?\>"; then
+ einfo "Good, locale compatible with the GUI build"
+ else
+ ewarn "The locale ${lat1loc} incompatible with the GUI build"
+ if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then
+ if echo "${latloc}" |grep -q "^fr"; then
+ lat1loc="$(echo "${latloc}" | grep -im1 "^fr")"
+ else
+ lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")"
+ fi
+ einfo "Will use ${lat1loc} to build the GUI"
+ else
+ ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash"
+ fi
+ fi
+ fi
+}
+
+src_prepare() {
+ epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
+ epatch "${FILESDIR}"/6.0.3-fftw.patch
+ epatch "${FILESDIR}"/6.12.1-autoconf.patch
+ epatch "${FILESDIR}"/6.12.1-xmalloc.patch
+ epatch "${FILESDIR}"/6.12.1-libabinit_options.patch
+ eautoreconf
+
+ if use gui; then
+ epatch "${FILESDIR}"/6.12.1-gui-conf.patch
+# pushd "${S}"/gui
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ "${S}"/gui/autogen.sh
+ popd
+ fi
+}
+
+src_configure() {
+ local libs="-L/usr/$(get_libdir)"
+ local modules="-I/usr/$(get_libdir)/finclude"
+ local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
+ local trio_flavor=""
+ use etsf_io && trio_flavor="${trio_flavor}+etsf_io"
+ use fox && trio_flavor="${trio_flavor}+fox"
+ use netcdf && trio_flavor="${trio_flavor}+netcdf"
+ test "no${trio_flavor}" = "no" && trio_flavor="none"
+ local netcdff_libs="-lnetcdff"
+ use hdf5 && netcdff_libs="${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
+ local gpu_flavor="none"
+ if use cuda; then
+ gpu_flavor="cuda-single"
+ if use cuda-double; then
+ gpu_flavor="cuda-double"
+ fi
+ fi
+
+ local myeconfargs=(
+ --enable-clib
+ --enable-exports
+ $(use_enable gui)
+ $(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=${gpu_flavor}")"
+ "$(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=${FoX_libs}")"
+ "$(use etsf_io && echo "--with-etsf-io-incs=${modules}")"
+ "$(use etsf_io && echo "--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="$(pkg-config --libs bigdft)"
+ --with-atompaw-incs="${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"
+ LD="$(tc-getLD)"
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
+ )
+
+ MARKDOWN=Markdown.pl autotools-utils_src_configure
+
+ if use gui; then
+ # autotools-utils_src_configure() part expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ mkdir -p gui
+ cd gui
+ ECONF_SOURCE="${S}"/gui econf
+ fi
+}
+
+src_compile() {
+ autotools-utils_src_compile
+
+ # Apparently libabinit.a is not built by default
+ # Used by BigDFT. Should probably be built separately,
+ # as a package of its own: BigDFT used by Abinit.
+ # Does libabinit.a depend on BigDFT, if used?
+ # Can Abinit use external libabinit.a?
+ use libabinit && autotools-utils_src_compile libabinit.a
+
+ if use gui; then
+ #autotools-utils_src_compile() expanded
+ # _check_build_dir has already been called
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ # now what the function cannot be called to do
+ cd gui
+ LC_CTYPE="${lat1loc}" emake || die "Making GUI failed"
+ popd > /dev/null
+ fi
+
+ sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc
+}
+
+src_test() {
+ einfo "The tests take quite a while, easily several hours"
+ # autotools-utils_src_test() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ # again something the autotools-utils function cannot be called to do
+ # now quite a lot of work actually
+ cd 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 ${testdir}
+ fi
+ done
+ popd > /dev/null
+
+ elog "The full test results will be installed as summary_of_tests.tar.bz2."
+ elog "Also a concise report tests_summary.txt is installed."
+}
+
+src_install() {
+ #autotools-utils_src_install() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ emake DESTDIR="${D}" install || die "make install failed"
+
+ use libabinit && dolib libabinit.a
+
+ if use gui; then
+ pushd gui
+ emake DESTDIR="${D}" install || die "The GUI install failed"
+ popd
+ fi
+
+ if use test; then
+ for dc in tests_summary.txt summary_tests.tar summary_of_tests.tar; do
+ test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results failed"
+ done
+ fi
+
+ popd > /dev/null
+
+ # XXX: support installing them from builddir as well!!!
+ if [[ ${DOCS} ]]; then
+ dodoc "${DOCS[@]}" || die "dodoc failed"
+ else
+ local f
+ # same list as in PMS
+ for f in README* ChangeLog AUTHORS NEWS TODO CHANGES \
+ THANKS BUGS FAQ CREDITS CHANGELOG; do
+ if [[ -s ${f} ]]; then
+ dodoc "${f}" || die "(default) dodoc ${f} failed"
+ fi
+ done
+ fi
+ if [[ ${HTML_DOCS} ]]; then
+ dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed"
+ fi
+
+ # Remove libtool files and unnecessary static libs
+ remove_libtool_files
+}
+
+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/abinit/files/6.12.1-autoconf.patch b/sci-physics/abinit/files/6.12.1-autoconf.patch
new file mode 100644
index 0000000..7e0169f
--- /dev/null
+++ b/sci-physics/abinit/files/6.12.1-autoconf.patch
@@ -0,0 +1,21 @@
+diff -Naur old/fallbacks/configure.ac new/fallbacks/configure.ac
+--- old/fallbacks/configure.ac 2012-01-30 19:40:41.000000000 +0000
++++ new/fallbacks/configure.ac 2012-02-13 08:16:08.000000000 +0000
+@@ -114,6 +114,17 @@
+
+ # ---------------------------------------------------------------------------- #
+
++AM_CONDITIONAL([DO_BUILD_FOX],[test "${enable_fox}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_LIBXC],[test "${enable_libxc}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_LINALG],[test "${enable_linalg}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_NETCDF],[test "${enable_netcdf}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_ETSF_IO],[test "${enable_etsf_io}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_ATOMPAW],[test "${enable_atompaw}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_WANNIER90],[test "${enable_wannier90}" = "yes"])
++AM_CONDITIONAL([DO_BUILD_BIGDFT],[test "${enable_bigdft}" = "yes"])
++
++# ---------------------------------------------------------------------------- #
++
+ #
+ # Downloading support
+ #
diff --git a/sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch b/sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch
new file mode 100644
index 0000000..857a27a
--- /dev/null
+++ b/sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch
@@ -0,0 +1,61 @@
+diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_descr_psp_set.F90 abinit-6.12.1/src/42_wvl_wrappers/wvl_descr_psp_set.F90
+--- src/42_wvl_wrappers/wvl_descr_psp_set.F90 2012-01-30 20:43:51.000000000 +0000
++++ src/42_wvl_wrappers/wvl_descr_psp_set.F90 2012-03-19 13:06:59.000000000 +0000
+@@ -105,7 +105,7 @@
+ ! Missing currently read radii_cf.
+ wvl%atoms%donlcc = .false.
+ ! TODO: add symmetry support
+- wvl%atoms%symObj = -1
++ wvl%atoms%sym%symObj = -1
+ #endif
+ end subroutine wvl_descr_psp_set
+ !!***
+diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_projectors_set.F90 abinit-6.12.1/src/42_wvl_wrappers/wvl_projectors_set.F90
+--- src/42_wvl_wrappers/wvl_projectors_set.F90 2012-01-30 20:43:50.000000000 +0000
++++ src/42_wvl_wrappers/wvl_projectors_set.F90 2012-03-19 13:17:37.000000000 +0000
+@@ -122,7 +122,7 @@
+ ABI_ALLOCATE(xcart,(3, natom))
+ call xredxcart(natom, 1, rprimd, xcart, xred)
+
+- call createProjectorsArrays(me, wfs%Glr%d%n1, wfs%Glr%d%n2, wfs%Glr%d%n3, &
++ call createProjectorsArrays(me, wfs%Glr, &
+ & xcart, wvl%atoms, wfs%orbs, psps%gth_params%radii_cf, &
+ & wvl_frmult, wvl_frmult, wvl%h(1), wvl%h(2), wvl%h(3), proj%keys, proj%proj)
+ write(message, '(a,a,a,a,I0)' ) ch10,&
+diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_wfs_free.F90 abinit-6.12.1/src/42_wvl_wrappers/wvl_wfs_free.F90
+--- src/42_wvl_wrappers/wvl_wfs_free.F90 2012-01-30 20:43:50.000000000 +0000
++++ src/42_wvl_wrappers/wvl_wfs_free.F90 2012-03-19 13:01:03.000000000 +0000
+@@ -68,7 +68,7 @@
+ #if defined HAVE_DFT_BIGDFT
+ call deallocate_lr(wfs%Glr, sub)
+ call deallocate_orbs(wfs%orbs, sub)
+- call deallocate_diis_objects(wfs%diis, sub)
++ ! call deallocate_diis_objects(wfs%diis, sub)
+ call deallocate_comms(wfs%comms, sub)
+ if (associated(wfs%orbs%eval)) then
+ ABI_DEALLOCATE(wfs%orbs%eval)
+diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_wfs_set.F90 abinit-6.12.1/src/42_wvl_wrappers/wvl_wfs_set.F90
+--- src/42_wvl_wrappers/wvl_wfs_set.F90 2012-01-30 20:43:55.000000000 +0000
++++ src/42_wvl_wrappers/wvl_wfs_set.F90 2012-03-19 12:58:54.000000000 +0000
+@@ -59,7 +59,7 @@
+ use defs_wvltypes
+ #if defined HAVE_DFT_BIGDFT
+ use BigDFT_API, only: createWavefunctionsDescriptors, orbitals_descriptors, &
+- & orbitals_communicators, allocate_diis_objects, wvl_timing => timing
++ & orbitals_communicators, wvl_timing => timing
+ #endif
+
+ !This section has been created automatically by the script Abilint (TD).
+@@ -179,9 +179,9 @@
+ call wvl_timing(me,'CrtDescriptors','OF')
+
+ ! allocate arrays necessary for DIIS convergence acceleration
+- call allocate_diis_objects(nwfshist,1._dp,&
+- & sum(wfs%comms%ncntt(0:nproc-1)), wfs%orbs%nkptsp, wfs%orbs%nspinor, &
+- & wfs%orbs%norbd, wfs%diis, "wvl_init_wfs_type")
++ ! call allocate_diis_objects(nwfshist,1._dp,&
++ ! & sum(wfs%comms%ncntt(0:nproc-1)), wfs%orbs%nkptsp, wfs%orbs%nspinor, &
++ ! & wfs%orbs%norbd, wfs%diis, "wvl_init_wfs_type")
+
+ #else
+ write(message, '(a,a,a,a)' ) ch10,&
diff --git a/sci-physics/abinit/files/6.12.1-gui-conf.patch b/sci-physics/abinit/files/6.12.1-gui-conf.patch
new file mode 100644
index 0000000..95c12b3
--- /dev/null
+++ b/sci-physics/abinit/files/6.12.1-gui-conf.patch
@@ -0,0 +1,12 @@
+diff -Naur abinit-6.12.1_orig/gui/configure abinit-6.12.1/gui/configure
+--- gui/configure 2012-01-30 19:42:26.000000000 +0000
++++ gui/configure 2012-03-16 13:38:54.000000000 +0000
+@@ -3143,7 +3143,7 @@
+ test -z "$as_dir" && as_dir=.
+ for ac_exec_ext in '' $ac_executable_extensions; do
+ if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then
+- ac_cv_prog_UUDECODE="no"
++ ac_cv_prog_UUDECODE="$as_dir/$ac_word$ac_exec_ext"
+ $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
+ break 2
+ fi
diff --git a/sci-physics/abinit/files/6.12.1-libabinit_options.patch b/sci-physics/abinit/files/6.12.1-libabinit_options.patch
new file mode 100644
index 0000000..ad28a81
--- /dev/null
+++ b/sci-physics/abinit/files/6.12.1-libabinit_options.patch
@@ -0,0 +1,57 @@
+diff -Naur abinit-6.12.1_orig/Makefile.am abinit-6.12.1/Makefile.am
+--- Makefile.am 2012-01-30 19:42:26.000000000 +0000
++++ Makefile.am 2012-03-22 10:32:50.000000000 +0000
+@@ -1279,12 +1279,16 @@
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/12_hide_mpi/lib12_hide_mpi.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/13_memory_mpi/lib13_memory_mpi.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/14_hidewrite/lib14_hidewrite.a
++if DO_BUILD_15_GPU_TOOLBOX
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
++endif
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/16_hideleave/lib16_hideleave.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/18_timing/lib18_timing.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/27_toolbox_oop/lib27_toolbox_oop.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/28_numeric_noabirule/lib28_numeric_noabirule.a
++if DO_BUILD_32_CONTRACT
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_contract/lib32_contract.a
++endif
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_util/lib32_util.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_geometry/lib42_geometry.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_nlstrain/lib42_nlstrain.a
+@@ -1298,7 +1302,9 @@
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/49_gw_toolbox_oop/lib49_gw_toolbox_oop.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/51_manage_mpi/lib51_manage_mpi.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a
++if DO_BUILD_52_MANAGE_CUDA
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
++endif
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_abiutil/lib53_abiutil.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_ffts/lib53_ffts.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_spacepar/lib53_spacepar.a
+diff -Naur abinit-6.12.1_orig/Makefile.in abinit-6.12.1/Makefile.in
+--- Makefile.in 2012-03-22 09:23:51.000000000 +0000
++++ Makefile.in 2012-03-22 10:33:22.000000000 +0000
+@@ -2638,12 +2638,12 @@
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/12_hide_mpi/lib12_hide_mpi.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/13_memory_mpi/lib13_memory_mpi.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/14_hidewrite/lib14_hidewrite.a
+- cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
++@DO_BUILD_15_GPU_TOOLBOX_TRUE@ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/16_hideleave/lib16_hideleave.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/18_timing/lib18_timing.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/27_toolbox_oop/lib27_toolbox_oop.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/28_numeric_noabirule/lib28_numeric_noabirule.a
+- cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_contract/lib32_contract.a
++@DO_BUILD_32_CONTRACT_TRUE@ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_contract/lib32_contract.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_util/lib32_util.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_geometry/lib42_geometry.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_nlstrain/lib42_nlstrain.a
+@@ -2657,7 +2657,7 @@
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/49_gw_toolbox_oop/lib49_gw_toolbox_oop.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/51_manage_mpi/lib51_manage_mpi.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a
+- cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
++@DO_BUILD_52_MANAGE_CUDA_TRUE@ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_abiutil/lib53_abiutil.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_ffts/lib53_ffts.a
+ cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_spacepar/lib53_spacepar.a
diff --git a/sci-physics/abinit/files/6.12.1-xmalloc.patch b/sci-physics/abinit/files/6.12.1-xmalloc.patch
new file mode 100644
index 0000000..0c8d98e
--- /dev/null
+++ b/sci-physics/abinit/files/6.12.1-xmalloc.patch
@@ -0,0 +1,48 @@
+diff -Naur abinit-6.12.1_orig/src/02_clib/fsi_posix.c abinit-6.12.1/src/02_clib/fsi_posix.c
+--- src/02_clib/fsi_posix.c 2012-01-30 19:40:41.000000000 +0000
++++ src/02_clib/fsi_posix.c 2012-03-22 08:21:46.000000000 +0000
+@@ -19,7 +19,7 @@
+ */
+
+ #include "abi_clib.h"
+-#include "xmalloc.h"
++/* #include "xmalloc.h" */
+ #include "string_f.h"
+
+ /* Create a directory */
+diff -Naur abinit-6.12.1_orig/src/02_clib/intrinsics.c abinit-6.12.1/src/02_clib/intrinsics.c
+--- src/02_clib/intrinsics.c 2012-01-30 19:40:41.000000000 +0000
++++ src/02_clib/intrinsics.c 2012-03-22 08:20:26.000000000 +0000
+@@ -18,7 +18,7 @@
+ */
+
+ #include "abi_clib.h"
+-#include "xmalloc.h"
++/* #include "xmalloc.h" */
+ #include "string_f.h"
+
+ /*
+diff -Naur abinit-6.12.1_orig/src/02_clib/progress_bar.c abinit-6.12.1/src/02_clib/progress_bar.c
+--- src/02_clib/progress_bar.c 2012-01-30 19:40:41.000000000 +0000
++++ src/02_clib/progress_bar.c 2012-03-22 08:21:06.000000000 +0000
+@@ -20,7 +20,7 @@
+ */
+
+ #include "abi_clib.h"
+-#include "xmalloc.h"
++/* #include "xmalloc.h" */
+
+ #include <sys/time.h>
+ #include <sys/ioctl.h>
+diff -Naur abinit-6.12.1_orig/src/02_clib/xmalloc.c abinit-6.12.1/src/02_clib/xmalloc.c
+--- src/02_clib/xmalloc.c 2012-01-30 19:40:41.000000000 +0000
++++ src/02_clib/xmalloc.c 2012-03-22 08:22:09.000000000 +0000
+@@ -19,7 +19,7 @@
+ */
+
+ #include "abi_clib.h"
+-#include "xmalloc.h"
++/* #include "xmalloc.h" */
+
+ static void
+ memory_error_and_abort (const char *fname)
diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml
index c14bc68..0a34647 100644
--- a/sci-physics/abinit/metadata.xml
+++ b/sci-physics/abinit/metadata.xml
@@ -11,6 +11,11 @@ ABINIT is a package whose main program allows one to find the total energy, char
</flag>
</use>
<use>
+ <flag name="cuda-double">
+ Enable support for double precision nVidia CUDA
+ </flag>
+</use>
+<use>
<flag name="fftw-threads">
Use the threaded version of sci-libs/fftw
</flag>
next reply other threads:[~2012-03-22 12:39 UTC|newest]
Thread overview: 2+ messages / expand[flat|nested] mbox.gz Atom feed top
2012-03-22 12:39 Honza Macháček [this message]
-- strict thread matches above, loose matches on Subject: below --
2012-03-30 4:11 [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/, sci-physics/abinit/files/, Honza Macháček
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