* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/
@ 2013-09-19 11:10 Honza Macháček
2013-09-26 9:41 ` Honza Macháček
0 siblings, 1 reply; 6+ messages in thread
From: Honza Macháček @ 2013-09-19 11:10 UTC (permalink / raw
To: gentoo-commits
commit: d770ec44f3dfc7bff0ba35233c14d97f29a0ff1d
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Sep 19 11:10:27 2013 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Sep 19 11:10:27 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d770ec44
sci-libs/bigdft removed. Superseded by sci-physics/bigdft and sci-libs/bigdft-abi
---
sci-libs/bigdft/ChangeLog | 139 --------------
sci-libs/bigdft/bigdft-1.6.0-r2.ebuild | 122 ------------
sci-libs/bigdft/bigdft-1.7_pre12.ebuild | 147 ---------------
.../bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch | 26 ---
.../files/bigdft-1.6-tuto.1-bigdft.pc-1.patch | 207 ---------------------
.../bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch | 67 -------
.../bigdft-1.6-tuto.1-libxc_dir_include.patch | 50 -----
.../files/bigdft-1.6.0-libxc_dir_include.patch | 50 -----
.../bigdft/files/bigdft-1.7-dev.12-GPUlink.patch | 12 --
.../bigdft-1.7-dev.12-libxc_dir_include.patch | 50 -----
.../files/bigdft-1.7-dev.12-nolib_mods.patch | 25 ---
.../bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 | Bin 22103 -> 0 bytes
sci-libs/bigdft/metadata.xml | 10 -
13 files changed, 905 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
deleted file mode 100644
index 8127480..0000000
--- a/sci-libs/bigdft/ChangeLog
+++ /dev/null
@@ -1,139 +0,0 @@
-# ChangeLog for sci-libs/bigdft
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
-# $Header: $
-
- 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
- Fix issue 52
-
- 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
- Fix issue 52
-
- 22 Feb 2013; Justin Lecher <jlec@gentoo.org> -bigdft-1.6_pre1-r4.ebuild,
- bigdft-1.6.0-r2.ebuild, bigdft-1.7_pre12.ebuild, metadata.xml:
- Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
- drop old
-
- 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- bigdft-1.7_pre12.ebuild:
- The setup of python for the compilation of the GPU support in
- bigdft-1.7_pre12 improved.
-
- 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-GPUlink.patch:
- Compilation of GPU support in bigdft-1.7_pre12 improved. Yet to be tested.
-
-*bigdft-1.7_pre12 (17 Jan 2013)
-
- 17 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- +bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-libxc_dir_include.patch,
- +files/bigdft-1.7-dev.12-nolib_mods.patch,
- +files/bigdft-1.7-dev.12-tests.tar.bz2:
- New version 1.7-dev.12 (1.7_pre12) from the Abinit site added; used by
- sci-physics/abinit-7.0.4 but apparently segfaults it.
-
-*bigdft-1.6_pre1-r4 (01 Sep 2012)
-
- 01 Sep 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild,
- -files/bigdft-1.6-tuto.1-GPUlibs.patch,
- +files/bigdft-1.6-tuto.1-GPUlibs-1.patch,
- -files/bigdft-1.6-tuto.1-bigdft.pc.patch,
- +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch:
- Patches to install GPU support corrected not to break linking against the
- compiled libraries
-
- 10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- files/bigdft-1.6-tuto.1-GPUlibs.patch:
- bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
-
-*bigdft-1.6_pre1-r3 (04 Jul 2012)
-
- 04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild,
- +files/bigdft-1.6-tuto.1-GPUlibs.patch,
- +files/bigdft-1.6-tuto.1-gcc-4.6.patch:
- bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for
- GPU support and to compile with gcc-4.6
-
- 22 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> bigdft-1.6.0-r2.ebuild,
- bigdft-1.6_pre1-r2.ebuild:
- [sci-libs/bigdft] add ~amd64-linux
-
-*bigdft-1.6.0-r2 (19 Jun 2012)
-*bigdft-1.6_pre1-r2 (19 Jun 2012)
-
- 19 Jun 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r1.ebuild, +bigdft-1.6_pre1-r2.ebuild,
- -bigdft-1.6.0-r1.ebuild, +bigdft-1.6.0-r2.ebuild:
- Reflect the split of the fortran interface out of sci-libs/netcdf
-
- 22 May 2012; Justin Lecher <jlec@gentoo.org> bigdft-1.6_pre1-r1.ebuild,
- bigdft-1.6.0-r1.ebuild:
- Add missing eutils.eclass, bump to EAPI=4, remove unnecessary bits
-
-*bigdft-1.6.0-r1 (15 May 2012)
-*bigdft-1.6_pre1-r1 (15 May 2012)
-
- 15 May 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1.ebuild, +bigdft-1.6_pre1-r1.ebuild, -bigdft-1.6.0.ebuild,
- +bigdft-1.6.0-r1.ebuild:
- pkg-config file corrected
-
- 30 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.2.0.2.ebuild, -files/bigdft-1.2.0.2-0001.patch,
- -files/bigdft-1.2.0.2-0002.patch, -files/bigdft-1.2.0.2-0003.patch,
- -files/bigdft-1.2.0.2-0004.patch, -files/bigdft-1.2.0.2-testH.patch,
- -bigdft-1.2.0.5.ebuild, -files/bigdft-1.2.0.5-0001.patch,
- -bigdft-1.6_pre0.ebuild, -files/bigdft-1.6-tuto-bigdft.pc.patch,
- -files/bigdft-1.6-tuto-libxc_dir_include.patch:
- Clean-up.
-
-*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,
- -bigdft-1.2.0.5.ebuild, +bigdft-1.6.0.ebuild, metadata.xml:
- Move to EAPI=4 and autotools-util.eclass
-
-*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.
-
- 24 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild:
- Streamlined fortran-2 eclass usage
-
- 21 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild,
- +metadata.xml:
- Added fortran-2.eclass support
-
-*bigdft-1.2.0.2 (17 Jan 2011)
-
- 17 Jan 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
- +bigdft-1.2.0.2.ebuild, +files/bigdft-1.2.0.2-0001.patch,
- +files/bigdft-1.2.0.2-0002.patch, +files/bigdft-1.2.0.2-0003.patch,
- +files/bigdft-1.2.0.2-0004.patch, +files/bigdft-1.2.0.2-testH.patch:
- A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit
- compatible one.
-
diff --git a/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild b/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild
deleted file mode 100644
index e43d7e4..0000000
--- a/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild
+++ /dev/null
@@ -1,122 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=4
-
-inherit autotools-utils eutils flag-o-matic fortran-2 toolchain-funcs
-
-REAL_P="${P/_pre0/-tuto}"
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-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]
- sci-libs/netcdf-fortran
- )
- )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )"
-
-S="${WORKDIR}/${REAL_P}"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
- # fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- else
- tc-export FC F77 CC
- fi
-
- fortran-2_pkg_setup
-}
-
-src_prepare() {
- epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
- eautoreconf
-}
-
-src_configure() {
- local modules="${EPREFIX}/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="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_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)
- $(use_with opencl ocl-path "${EPREFIX}/usr")
- $(use_with etsf_io etsf-io)
- $(use_with etsf_io etsf-io-path "${EPREFIX}/usr")
- $(use_with etsf_io netcdf-path "$($(tc-getPKG_CONFIG) --libs-only-L netcdf)")
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- FCFLAGS+=" -I${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
- sed -i -e's%\$(top_builddir)/[^ ]*/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-1.7_pre12.ebuild b/sci-libs/bigdft/bigdft-1.7_pre12.ebuild
deleted file mode 100644
index 8ff693e..0000000
--- a/sci-libs/bigdft/bigdft-1.7_pre12.ebuild
+++ /dev/null
@@ -1,147 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
-
-inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-
-REAL_P="${P/_pre/-dev.}"
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="http://forge.abinit.org/fallbacks/${REAL_P}.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
-
-RDEPEND="
- =sci-libs/libxc-1*[fortran]
- virtual/blas
- virtual/fortran
- virtual/lapack
- dev-libs/libyaml
- 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]
- sci-libs/netcdf-fortran
- )
- )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )
- cuda? ( ${PYTHON_DEPS} )
- opencl? ( ${PYTHON_DEPS} )
- app-arch/tar
- app-arch/gzip"
-
-S="${WORKDIR}/${REAL_P}"
-
-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
- if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then
- die "Please select an openmp capable compiler like gcc[openmp]"
- fi
- python-any-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch \
- "${FILESDIR}"/"${REAL_P}"-GPUlink.patch \
- "${FILESDIR}"/"${REAL_P}"-nolib_mods.patch
- tar -xjf "${FILESDIR}"/"${REAL_P}"-tests.tar.bz2 -C "${S}"/tests/DFT/postSCF/
- eautoreconf
-}
-
-src_configure() {
- local openmp=""
- use openmp && openmp="-fopenmp"
- local modules="${EPREFIX}/usr/$(get_libdir)/finclude"
- local netcdff_libs="-lnetcdff"
- filter-flags '-m*' '-O*' "-pipe"
- local nvcflags="${CFLAGS}"
- _filter-var nvcflags '-m*' '-O*' "-pipe"
- local myeconfargs=(
- $(use_enable mpi)
- --enable-optimised-convolution
- --enable-pseudo
- --enable-libbigdft
- --enable-binaries
- --disable-minima-hopping
- --disable-internal-libyaml
- --enable-internal-libabinit
- --with-moduledir="${modules}"
- --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-L blas)"
- --enable-libxc
- --disable-internal-libxc
- --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)
- $(use_with etsf_io etsf-io)
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- FCFLAGS="${FCFLAGS} ${openmp} -I${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
- sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
- popd > /dev/null
-
- #autotools-utils_src_compile
- use doc && autotools-utils_src_compile doc
-}
-
-src_test() {
- if use test; then
- #autotools-utils_src_test() expanded
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- # Run default src_test as defined in ebuild.sh
- cd tests
- emake -j1 check
- popd > /dev/null
- fi
-}
-
-src_install() {
- autotools-utils_src_install HAVE_LIBXC=1
-}
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
deleted file mode 100644
index 386e39d..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
+++ /dev/null
@@ -1,26 +0,0 @@
-diff -Naur orig/bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am patched/bigdft-1.6-tuto.1/src/CUDA/Makefile.am
---- bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am 2011-09-27 12:43:06.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/CUDA/Makefile.am 2012-07-04 12:08:27.000000000 +0000
-@@ -43,7 +43,8 @@
- # Not used anymore, to be removed
- #INC_CUDA = -I@LIB_CUTIL_PATH@
- EXTRA_PROGRAMS = conv_check
--noinst_LIBRARIES = libGPU.a libbasef.a
-+lib_LIBRARIES = libGPU.a
-+noinst_LIBRARIES = libbasef.a
-
- libGPU_a_SOURCES = $(SOURCES_CU_CONV1) $(SOURCES_SHARED) $(SOURCES_CONV)
- AM_CPPFLAGS = $(INC_CUDA) -I. -I$(top_builddir) -I@CUDA_PATH@/include/ @LIBSGPU_INCLUDE@ -DCUBLAS_USE_THUNKING
-diff -Naur orig/bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am patched/bigdft-1.6-tuto.1/src/OpenCL/Makefile.am
---- bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am 2011-09-27 12:43:06.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/OpenCL/Makefile.am 2012-07-04 12:09:02.000000000 +0000
-@@ -26,7 +26,8 @@
-
- EXTRA_PROGRAMS = conv_check conv_check_fft bench_conv bench_conv_quick bench_zgemm stream_check
-
--noinst_LIBRARIES = libbasef.a libbasec.a libOCL.a libStream.a
-+lib_LIBRARIES = libOCL.a
-+noinst_LIBRARIES = libbasef.a libbasec.a libStream.a
-
- libbasef_a_SOURCES = $(mpi_source)
- libbasef_a_LIBADD = ../modules/defs.o ../modules/base.o \
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
deleted file mode 100644
index 7c3380a..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
+++ /dev/null
@@ -1,207 +0,0 @@
-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) $(RECURSIVE_TARGETS) all \
- ctags-recursive install-am install-strip tags-recursive
-@@ -733,10 +787,10 @@
- install-data-am install-dvi install-dvi-am install-exec \
- install-exec-am install-html install-html-am install-info \
- install-info-am install-man install-pdf install-pdf-am \
-- install-ps install-ps-am install-strip installcheck \
-+ install-pkgconfigDATA install-ps install-ps-am install-strip installcheck \
- installcheck-am installdirs installdirs-am maintainer-clean \
- maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
-- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am
-+ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-pkgconfigDATA
-
- configure
-
-diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
---- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000
-+++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000
-@@ -0,0 +1,15 @@
-+@USE_CUDA_GPU_FALSE@libs_cuda=
-+@USE_CUDA_GPU_TRUE@libs_cuda=$(top_builddir)/src/CUDA/libGPU.a
-+@USE_OCL_FALSE@libs_ocl=
-+@USE_OCL_TRUE@libs_ocl=$(top_builddir)/src/OpenCL/libOCL.a -lstdc++
-+prefix=@prefix@
-+exec_prefix=@exec_prefix@
-+libdir=@libdir@
-+includedir=@includedir@
-+
-+Name: libbigdft
-+Description: Library for DFT calculation over wavelets.
-+Requires:
-+Version: @VERSION@
-+Libs: -L${libdir} -lbigdft -lpoissonsolver ${libs_cuda} ${libs_ocl} @LIBS@ @FCLIBS@
-+Cflags: -I${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-gcc-4.6.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
deleted file mode 100644
index e89da25..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
+++ /dev/null
@@ -1,67 +0,0 @@
-diff -Naurp bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 bigdft-1.6-tuto.1/src/art/art_lanczos.f90
---- bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 2011-10-17 08:46:50.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/art/art_lanczos.f90 2012-06-22 13:03:49.000000000 +0000
-@@ -80,11 +80,30 @@ subroutine lanczos( maxvec, new_projecti
- integer :: i_min
- real(kind=8) :: e_min
- !_______________________
-+
-+ interface
-+ !> ART center
-+ !! @author
-+ !! Written by EM 2010, see ~/AUTHORS
-+ !! It places the center of mass of a 3D vector at (0,0,0).
-+ subroutine center( vector, vecsize )
-+
-+ use defs, only : natoms, constr
-+ use bigdft_forces, only : in_system
-+ implicit none
-+
-+ !Arguments
-+ integer, intent(in) :: vecsize
-+ real(kind=8), dimension(vecsize), intent(inout), target :: vector
-+
-+ end subroutine center
-+ end interface
-+
- newpos = 0.0d0
- diag = 0.0d0
- offdiag = 0.0d0
- lanc = 0.0d0
--
-+
- boxl = box * scala
- ! We now take the current position as the
- ! reference point and will make a displacement
-diff -Naurp bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 bigdft-1.6-tuto.1/src/art/calcfo_sw.f90
---- bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 2011-10-17 08:46:50.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/art/calcfo_sw.f90 2012-06-22 12:58:35.000000000 +0000
-@@ -475,6 +475,28 @@ function diff_square_force_one(P,numnei,
- integer :: trash_evalf
- real(8), dimension(3*natoms,configs_to_fit) :: force_tempo,tmp_force
-
-+interface
-+! subroutine to compute forces of one atom
-+subroutine SWcalczone(nat,posa,boxl,tmp_force, this_atom,numnei,nei)
-+
-+
-+ use SWpotential
-+ use defs, only : boundary,maxnei,iproc,MPI_COMM_WORLD
-+
-+ implicit none
-+
-+ integer, intent(in) :: nat
-+ real(kind=8), intent(in), dimension(3*nat) :: posa
-+ real(kind=8), dimension(3), intent(inout) :: boxl
-+ integer, intent(in) :: this_atom
-+ real(8), intent(out), dimension(3*nat), target:: tmp_force
-+
-+
-+ integer, dimension(nat),intent(in) :: numnei
-+ integer, dimension(nat,maxnei),intent(in) :: nei
-+end subroutine SWcalczone
-+end interface
-+
- trash_evalf = 0
- my_counter = 0
- force_tempo = force_work_fit
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
deleted file mode 100644
index 6d0f604..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- 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"$ac_libxc_libname
- fi
- else
diff --git a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
deleted file mode 100644
index 7179fcb..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac 2011-11-23 14:09:19.000000000 +0000
-@@ -604,14 +604,17 @@
- ac_build_libxc="no"
- AC_ARG_WITH(libxc, AS_HELP_STRING([--without-libxc], [Do not link with libXC library (default = yes).]), ac_use_libxc=$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-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch
deleted file mode 100644
index f4b0e18..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-diff -Naurp bigdft-1.7-dev.12.orig/S_GPU/src/Makefile.in bigdft-1.7-dev.12/S_GPU/src/Makefile.in
---- bigdft-1.7-dev.12.orig/S_GPU/src/Makefile.in 2012-07-16 08:24:00.000000000 +0000
-+++ bigdft-1.7-dev.12/S_GPU/src/Makefile.in 2013-02-19 15:59:06.142835878 +0000
-@@ -88,7 +88,7 @@ am__objects_1 = libs_gpu_la-s_gpu_C.lo \
- libs_gpu_la-s_gpu_F.lo
- am_libs_gpu_la_OBJECTS = $(am__objects_1)
- libs_gpu_la_OBJECTS = $(am_libs_gpu_la_OBJECTS)
--libs_gpu_la_LINK = $(LIBTOOL) --tag=CXX $(libs_gpu_la_LIBTOOLFLAGS) \
-+libs_gpu_la_LINK = $(LIBTOOL) --tag=CXX $(AM_LIBTOOLFLAGS) \
- $(LIBTOOLFLAGS) --mode=link $(CXXLD) $(AM_CXXFLAGS) \
- $(CXXFLAGS) $(libs_gpu_la_LDFLAGS) $(LDFLAGS) -o $@
- DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
diff --git a/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch
deleted file mode 100644
index 9084d08..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac 2011-11-23 14:09:19.000000000 +0000
-@@ -743,14 +743,17 @@
- ac_build_libxc="no"
- AC_ARG_ENABLE(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"
-@@ -758,6 +761,9 @@
- 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="$ac_libxc_dir"/include
-+ fi
-
- dnl Test the given implementation of libXC.
- ac_libxc_libname="xc"
-@@ -766,13 +772,13 @@
- ac_libxc_libname="dft_xc"
- AC_CHECK_LIB($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-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch
deleted file mode 100644
index 8137a48..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-diff -Naurp bigdft-1.7-dev.12.orig/src/Makefile.am bigdft-1.7-dev.12/src/Makefile.am
---- bigdft-1.7-dev.12.orig/src/Makefile.am 2012-07-16 07:46:11.000000000 +0000
-+++ bigdft-1.7-dev.12/src/Makefile.am 2013-01-09 14:09:58.198905489 +0000
-@@ -45,6 +45,9 @@ EXTRA_DIST = \
- # -------------
- if BUILD_LIB_BIGDFT
- lib_bigdft = libbigdft.a libdft_common.a
-+else
-+lib_bigdft =
-+endif
- PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/xcenergy.f90 \
- PSolver/3Dgradient.f90 \
-@@ -53,11 +56,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/wofz.f90 \
- lib/fft/fft3d.f90
- PS_MODULES = PSolver/Poisson_Solver.f90
--else
--lib_bigdft =
--PS_SOURCES =
--PS_MODULES =
--endif
- if BUILD_BINARIES
- binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo
- local_binaries = test_forces
diff --git a/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 b/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2
deleted file mode 100644
index d74c561..0000000
Binary files a/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 and /dev/null differ
diff --git a/sci-libs/bigdft/metadata.xml b/sci-libs/bigdft/metadata.xml
deleted file mode 100644
index fcc2208..0000000
--- a/sci-libs/bigdft/metadata.xml
+++ /dev/null
@@ -1,10 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-<herd>sci</herd>
-<use>
- <flag name="cuda">Add cuda support</flag>
- <flag name="etsf_io">Undocumented USE</flag>
- <flag name="opencl">Undocumented USE</flag>
-</use>
-</pkgmetadata>
^ permalink raw reply related [flat|nested] 6+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/
2013-09-19 11:10 [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/ Honza Macháček
@ 2013-09-26 9:41 ` Honza Macháček
0 siblings, 0 replies; 6+ messages in thread
From: Honza Macháček @ 2013-09-26 9:41 UTC (permalink / raw
To: gentoo-commits
commit: d770ec44f3dfc7bff0ba35233c14d97f29a0ff1d
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Sep 19 11:10:27 2013 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Sep 19 11:10:27 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d770ec44
sci-libs/bigdft removed. Superseded by sci-physics/bigdft and sci-libs/bigdft-abi
---
sci-libs/bigdft/ChangeLog | 139 --------------
sci-libs/bigdft/bigdft-1.6.0-r2.ebuild | 122 ------------
sci-libs/bigdft/bigdft-1.7_pre12.ebuild | 147 ---------------
.../bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch | 26 ---
.../files/bigdft-1.6-tuto.1-bigdft.pc-1.patch | 207 ---------------------
.../bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch | 67 -------
.../bigdft-1.6-tuto.1-libxc_dir_include.patch | 50 -----
.../files/bigdft-1.6.0-libxc_dir_include.patch | 50 -----
.../bigdft/files/bigdft-1.7-dev.12-GPUlink.patch | 12 --
.../bigdft-1.7-dev.12-libxc_dir_include.patch | 50 -----
.../files/bigdft-1.7-dev.12-nolib_mods.patch | 25 ---
.../bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 | Bin 22103 -> 0 bytes
sci-libs/bigdft/metadata.xml | 10 -
13 files changed, 905 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
deleted file mode 100644
index 8127480..0000000
--- a/sci-libs/bigdft/ChangeLog
+++ /dev/null
@@ -1,139 +0,0 @@
-# ChangeLog for sci-libs/bigdft
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
-# $Header: $
-
- 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
- Fix issue 52
-
- 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
- Fix issue 52
-
- 22 Feb 2013; Justin Lecher <jlec@gentoo.org> -bigdft-1.6_pre1-r4.ebuild,
- bigdft-1.6.0-r2.ebuild, bigdft-1.7_pre12.ebuild, metadata.xml:
- Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
- drop old
-
- 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- bigdft-1.7_pre12.ebuild:
- The setup of python for the compilation of the GPU support in
- bigdft-1.7_pre12 improved.
-
- 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-GPUlink.patch:
- Compilation of GPU support in bigdft-1.7_pre12 improved. Yet to be tested.
-
-*bigdft-1.7_pre12 (17 Jan 2013)
-
- 17 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- +bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-libxc_dir_include.patch,
- +files/bigdft-1.7-dev.12-nolib_mods.patch,
- +files/bigdft-1.7-dev.12-tests.tar.bz2:
- New version 1.7-dev.12 (1.7_pre12) from the Abinit site added; used by
- sci-physics/abinit-7.0.4 but apparently segfaults it.
-
-*bigdft-1.6_pre1-r4 (01 Sep 2012)
-
- 01 Sep 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild,
- -files/bigdft-1.6-tuto.1-GPUlibs.patch,
- +files/bigdft-1.6-tuto.1-GPUlibs-1.patch,
- -files/bigdft-1.6-tuto.1-bigdft.pc.patch,
- +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch:
- Patches to install GPU support corrected not to break linking against the
- compiled libraries
-
- 10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- files/bigdft-1.6-tuto.1-GPUlibs.patch:
- bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
-
-*bigdft-1.6_pre1-r3 (04 Jul 2012)
-
- 04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild,
- +files/bigdft-1.6-tuto.1-GPUlibs.patch,
- +files/bigdft-1.6-tuto.1-gcc-4.6.patch:
- bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for
- GPU support and to compile with gcc-4.6
-
- 22 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> bigdft-1.6.0-r2.ebuild,
- bigdft-1.6_pre1-r2.ebuild:
- [sci-libs/bigdft] add ~amd64-linux
-
-*bigdft-1.6.0-r2 (19 Jun 2012)
-*bigdft-1.6_pre1-r2 (19 Jun 2012)
-
- 19 Jun 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r1.ebuild, +bigdft-1.6_pre1-r2.ebuild,
- -bigdft-1.6.0-r1.ebuild, +bigdft-1.6.0-r2.ebuild:
- Reflect the split of the fortran interface out of sci-libs/netcdf
-
- 22 May 2012; Justin Lecher <jlec@gentoo.org> bigdft-1.6_pre1-r1.ebuild,
- bigdft-1.6.0-r1.ebuild:
- Add missing eutils.eclass, bump to EAPI=4, remove unnecessary bits
-
-*bigdft-1.6.0-r1 (15 May 2012)
-*bigdft-1.6_pre1-r1 (15 May 2012)
-
- 15 May 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1.ebuild, +bigdft-1.6_pre1-r1.ebuild, -bigdft-1.6.0.ebuild,
- +bigdft-1.6.0-r1.ebuild:
- pkg-config file corrected
-
- 30 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.2.0.2.ebuild, -files/bigdft-1.2.0.2-0001.patch,
- -files/bigdft-1.2.0.2-0002.patch, -files/bigdft-1.2.0.2-0003.patch,
- -files/bigdft-1.2.0.2-0004.patch, -files/bigdft-1.2.0.2-testH.patch,
- -bigdft-1.2.0.5.ebuild, -files/bigdft-1.2.0.5-0001.patch,
- -bigdft-1.6_pre0.ebuild, -files/bigdft-1.6-tuto-bigdft.pc.patch,
- -files/bigdft-1.6-tuto-libxc_dir_include.patch:
- Clean-up.
-
-*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,
- -bigdft-1.2.0.5.ebuild, +bigdft-1.6.0.ebuild, metadata.xml:
- Move to EAPI=4 and autotools-util.eclass
-
-*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.
-
- 24 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild:
- Streamlined fortran-2 eclass usage
-
- 21 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild,
- +metadata.xml:
- Added fortran-2.eclass support
-
-*bigdft-1.2.0.2 (17 Jan 2011)
-
- 17 Jan 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
- +bigdft-1.2.0.2.ebuild, +files/bigdft-1.2.0.2-0001.patch,
- +files/bigdft-1.2.0.2-0002.patch, +files/bigdft-1.2.0.2-0003.patch,
- +files/bigdft-1.2.0.2-0004.patch, +files/bigdft-1.2.0.2-testH.patch:
- A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit
- compatible one.
-
diff --git a/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild b/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild
deleted file mode 100644
index e43d7e4..0000000
--- a/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild
+++ /dev/null
@@ -1,122 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=4
-
-inherit autotools-utils eutils flag-o-matic fortran-2 toolchain-funcs
-
-REAL_P="${P/_pre0/-tuto}"
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-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]
- sci-libs/netcdf-fortran
- )
- )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )"
-
-S="${WORKDIR}/${REAL_P}"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
- # fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- else
- tc-export FC F77 CC
- fi
-
- fortran-2_pkg_setup
-}
-
-src_prepare() {
- epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
- eautoreconf
-}
-
-src_configure() {
- local modules="${EPREFIX}/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="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_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)
- $(use_with opencl ocl-path "${EPREFIX}/usr")
- $(use_with etsf_io etsf-io)
- $(use_with etsf_io etsf-io-path "${EPREFIX}/usr")
- $(use_with etsf_io netcdf-path "$($(tc-getPKG_CONFIG) --libs-only-L netcdf)")
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- FCFLAGS+=" -I${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
- sed -i -e's%\$(top_builddir)/[^ ]*/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-1.7_pre12.ebuild b/sci-libs/bigdft/bigdft-1.7_pre12.ebuild
deleted file mode 100644
index 8ff693e..0000000
--- a/sci-libs/bigdft/bigdft-1.7_pre12.ebuild
+++ /dev/null
@@ -1,147 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
-
-inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-
-REAL_P="${P/_pre/-dev.}"
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="http://forge.abinit.org/fallbacks/${REAL_P}.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
-
-RDEPEND="
- =sci-libs/libxc-1*[fortran]
- virtual/blas
- virtual/fortran
- virtual/lapack
- dev-libs/libyaml
- 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]
- sci-libs/netcdf-fortran
- )
- )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )
- cuda? ( ${PYTHON_DEPS} )
- opencl? ( ${PYTHON_DEPS} )
- app-arch/tar
- app-arch/gzip"
-
-S="${WORKDIR}/${REAL_P}"
-
-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
- if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then
- die "Please select an openmp capable compiler like gcc[openmp]"
- fi
- python-any-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch \
- "${FILESDIR}"/"${REAL_P}"-GPUlink.patch \
- "${FILESDIR}"/"${REAL_P}"-nolib_mods.patch
- tar -xjf "${FILESDIR}"/"${REAL_P}"-tests.tar.bz2 -C "${S}"/tests/DFT/postSCF/
- eautoreconf
-}
-
-src_configure() {
- local openmp=""
- use openmp && openmp="-fopenmp"
- local modules="${EPREFIX}/usr/$(get_libdir)/finclude"
- local netcdff_libs="-lnetcdff"
- filter-flags '-m*' '-O*' "-pipe"
- local nvcflags="${CFLAGS}"
- _filter-var nvcflags '-m*' '-O*' "-pipe"
- local myeconfargs=(
- $(use_enable mpi)
- --enable-optimised-convolution
- --enable-pseudo
- --enable-libbigdft
- --enable-binaries
- --disable-minima-hopping
- --disable-internal-libyaml
- --enable-internal-libabinit
- --with-moduledir="${modules}"
- --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-L blas)"
- --enable-libxc
- --disable-internal-libxc
- --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)
- $(use_with etsf_io etsf-io)
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- FCFLAGS="${FCFLAGS} ${openmp} -I${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
- sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
- popd > /dev/null
-
- #autotools-utils_src_compile
- use doc && autotools-utils_src_compile doc
-}
-
-src_test() {
- if use test; then
- #autotools-utils_src_test() expanded
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- # Run default src_test as defined in ebuild.sh
- cd tests
- emake -j1 check
- popd > /dev/null
- fi
-}
-
-src_install() {
- autotools-utils_src_install HAVE_LIBXC=1
-}
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
deleted file mode 100644
index 386e39d..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
+++ /dev/null
@@ -1,26 +0,0 @@
-diff -Naur orig/bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am patched/bigdft-1.6-tuto.1/src/CUDA/Makefile.am
---- bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am 2011-09-27 12:43:06.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/CUDA/Makefile.am 2012-07-04 12:08:27.000000000 +0000
-@@ -43,7 +43,8 @@
- # Not used anymore, to be removed
- #INC_CUDA = -I@LIB_CUTIL_PATH@
- EXTRA_PROGRAMS = conv_check
--noinst_LIBRARIES = libGPU.a libbasef.a
-+lib_LIBRARIES = libGPU.a
-+noinst_LIBRARIES = libbasef.a
-
- libGPU_a_SOURCES = $(SOURCES_CU_CONV1) $(SOURCES_SHARED) $(SOURCES_CONV)
- AM_CPPFLAGS = $(INC_CUDA) -I. -I$(top_builddir) -I@CUDA_PATH@/include/ @LIBSGPU_INCLUDE@ -DCUBLAS_USE_THUNKING
-diff -Naur orig/bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am patched/bigdft-1.6-tuto.1/src/OpenCL/Makefile.am
---- bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am 2011-09-27 12:43:06.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/OpenCL/Makefile.am 2012-07-04 12:09:02.000000000 +0000
-@@ -26,7 +26,8 @@
-
- EXTRA_PROGRAMS = conv_check conv_check_fft bench_conv bench_conv_quick bench_zgemm stream_check
-
--noinst_LIBRARIES = libbasef.a libbasec.a libOCL.a libStream.a
-+lib_LIBRARIES = libOCL.a
-+noinst_LIBRARIES = libbasef.a libbasec.a libStream.a
-
- libbasef_a_SOURCES = $(mpi_source)
- libbasef_a_LIBADD = ../modules/defs.o ../modules/base.o \
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
deleted file mode 100644
index 7c3380a..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
+++ /dev/null
@@ -1,207 +0,0 @@
-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) $(RECURSIVE_TARGETS) all \
- ctags-recursive install-am install-strip tags-recursive
-@@ -733,10 +787,10 @@
- install-data-am install-dvi install-dvi-am install-exec \
- install-exec-am install-html install-html-am install-info \
- install-info-am install-man install-pdf install-pdf-am \
-- install-ps install-ps-am install-strip installcheck \
-+ install-pkgconfigDATA install-ps install-ps-am install-strip installcheck \
- installcheck-am installdirs installdirs-am maintainer-clean \
- maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
-- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am
-+ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-pkgconfigDATA
-
- configure
-
-diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
---- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000
-+++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000
-@@ -0,0 +1,15 @@
-+@USE_CUDA_GPU_FALSE@libs_cuda=
-+@USE_CUDA_GPU_TRUE@libs_cuda=$(top_builddir)/src/CUDA/libGPU.a
-+@USE_OCL_FALSE@libs_ocl=
-+@USE_OCL_TRUE@libs_ocl=$(top_builddir)/src/OpenCL/libOCL.a -lstdc++
-+prefix=@prefix@
-+exec_prefix=@exec_prefix@
-+libdir=@libdir@
-+includedir=@includedir@
-+
-+Name: libbigdft
-+Description: Library for DFT calculation over wavelets.
-+Requires:
-+Version: @VERSION@
-+Libs: -L${libdir} -lbigdft -lpoissonsolver ${libs_cuda} ${libs_ocl} @LIBS@ @FCLIBS@
-+Cflags: -I${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-gcc-4.6.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
deleted file mode 100644
index e89da25..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
+++ /dev/null
@@ -1,67 +0,0 @@
-diff -Naurp bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 bigdft-1.6-tuto.1/src/art/art_lanczos.f90
---- bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 2011-10-17 08:46:50.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/art/art_lanczos.f90 2012-06-22 13:03:49.000000000 +0000
-@@ -80,11 +80,30 @@ subroutine lanczos( maxvec, new_projecti
- integer :: i_min
- real(kind=8) :: e_min
- !_______________________
-+
-+ interface
-+ !> ART center
-+ !! @author
-+ !! Written by EM 2010, see ~/AUTHORS
-+ !! It places the center of mass of a 3D vector at (0,0,0).
-+ subroutine center( vector, vecsize )
-+
-+ use defs, only : natoms, constr
-+ use bigdft_forces, only : in_system
-+ implicit none
-+
-+ !Arguments
-+ integer, intent(in) :: vecsize
-+ real(kind=8), dimension(vecsize), intent(inout), target :: vector
-+
-+ end subroutine center
-+ end interface
-+
- newpos = 0.0d0
- diag = 0.0d0
- offdiag = 0.0d0
- lanc = 0.0d0
--
-+
- boxl = box * scala
- ! We now take the current position as the
- ! reference point and will make a displacement
-diff -Naurp bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 bigdft-1.6-tuto.1/src/art/calcfo_sw.f90
---- bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 2011-10-17 08:46:50.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/art/calcfo_sw.f90 2012-06-22 12:58:35.000000000 +0000
-@@ -475,6 +475,28 @@ function diff_square_force_one(P,numnei,
- integer :: trash_evalf
- real(8), dimension(3*natoms,configs_to_fit) :: force_tempo,tmp_force
-
-+interface
-+! subroutine to compute forces of one atom
-+subroutine SWcalczone(nat,posa,boxl,tmp_force, this_atom,numnei,nei)
-+
-+
-+ use SWpotential
-+ use defs, only : boundary,maxnei,iproc,MPI_COMM_WORLD
-+
-+ implicit none
-+
-+ integer, intent(in) :: nat
-+ real(kind=8), intent(in), dimension(3*nat) :: posa
-+ real(kind=8), dimension(3), intent(inout) :: boxl
-+ integer, intent(in) :: this_atom
-+ real(8), intent(out), dimension(3*nat), target:: tmp_force
-+
-+
-+ integer, dimension(nat),intent(in) :: numnei
-+ integer, dimension(nat,maxnei),intent(in) :: nei
-+end subroutine SWcalczone
-+end interface
-+
- trash_evalf = 0
- my_counter = 0
- force_tempo = force_work_fit
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
deleted file mode 100644
index 6d0f604..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- 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"$ac_libxc_libname
- fi
- else
diff --git a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
deleted file mode 100644
index 7179fcb..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac 2011-11-23 14:09:19.000000000 +0000
-@@ -604,14 +604,17 @@
- ac_build_libxc="no"
- AC_ARG_WITH(libxc, AS_HELP_STRING([--without-libxc], [Do not link with libXC library (default = yes).]), ac_use_libxc=$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-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch
deleted file mode 100644
index f4b0e18..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-diff -Naurp bigdft-1.7-dev.12.orig/S_GPU/src/Makefile.in bigdft-1.7-dev.12/S_GPU/src/Makefile.in
---- bigdft-1.7-dev.12.orig/S_GPU/src/Makefile.in 2012-07-16 08:24:00.000000000 +0000
-+++ bigdft-1.7-dev.12/S_GPU/src/Makefile.in 2013-02-19 15:59:06.142835878 +0000
-@@ -88,7 +88,7 @@ am__objects_1 = libs_gpu_la-s_gpu_C.lo \
- libs_gpu_la-s_gpu_F.lo
- am_libs_gpu_la_OBJECTS = $(am__objects_1)
- libs_gpu_la_OBJECTS = $(am_libs_gpu_la_OBJECTS)
--libs_gpu_la_LINK = $(LIBTOOL) --tag=CXX $(libs_gpu_la_LIBTOOLFLAGS) \
-+libs_gpu_la_LINK = $(LIBTOOL) --tag=CXX $(AM_LIBTOOLFLAGS) \
- $(LIBTOOLFLAGS) --mode=link $(CXXLD) $(AM_CXXFLAGS) \
- $(CXXFLAGS) $(libs_gpu_la_LDFLAGS) $(LDFLAGS) -o $@
- DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
diff --git a/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch
deleted file mode 100644
index 9084d08..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac 2011-11-23 14:09:19.000000000 +0000
-@@ -743,14 +743,17 @@
- ac_build_libxc="no"
- AC_ARG_ENABLE(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"
-@@ -758,6 +761,9 @@
- 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="$ac_libxc_dir"/include
-+ fi
-
- dnl Test the given implementation of libXC.
- ac_libxc_libname="xc"
-@@ -766,13 +772,13 @@
- ac_libxc_libname="dft_xc"
- AC_CHECK_LIB($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-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch
deleted file mode 100644
index 8137a48..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-diff -Naurp bigdft-1.7-dev.12.orig/src/Makefile.am bigdft-1.7-dev.12/src/Makefile.am
---- bigdft-1.7-dev.12.orig/src/Makefile.am 2012-07-16 07:46:11.000000000 +0000
-+++ bigdft-1.7-dev.12/src/Makefile.am 2013-01-09 14:09:58.198905489 +0000
-@@ -45,6 +45,9 @@ EXTRA_DIST = \
- # -------------
- if BUILD_LIB_BIGDFT
- lib_bigdft = libbigdft.a libdft_common.a
-+else
-+lib_bigdft =
-+endif
- PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/xcenergy.f90 \
- PSolver/3Dgradient.f90 \
-@@ -53,11 +56,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/wofz.f90 \
- lib/fft/fft3d.f90
- PS_MODULES = PSolver/Poisson_Solver.f90
--else
--lib_bigdft =
--PS_SOURCES =
--PS_MODULES =
--endif
- if BUILD_BINARIES
- binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo
- local_binaries = test_forces
diff --git a/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 b/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2
deleted file mode 100644
index d74c561..0000000
Binary files a/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 and /dev/null differ
diff --git a/sci-libs/bigdft/metadata.xml b/sci-libs/bigdft/metadata.xml
deleted file mode 100644
index fcc2208..0000000
--- a/sci-libs/bigdft/metadata.xml
+++ /dev/null
@@ -1,10 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-<herd>sci</herd>
-<use>
- <flag name="cuda">Add cuda support</flag>
- <flag name="etsf_io">Undocumented USE</flag>
- <flag name="opencl">Undocumented USE</flag>
-</use>
-</pkgmetadata>
^ permalink raw reply related [flat|nested] 6+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/
@ 2013-09-20 9:48 Justin Lecher
0 siblings, 0 replies; 6+ messages in thread
From: Justin Lecher @ 2013-09-20 9:48 UTC (permalink / raw
To: gentoo-commits
commit: c40f9250b16a049e8658c38c05cfa115659042ce
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Sep 19 11:10:27 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Fri Sep 20 09:46:51 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=c40f9250
sci-libs/bigdft removed. Superseded by sci-physics/bigdft and sci-libs/bigdft-abi
---
sci-libs/bigdft/ChangeLog | 139 --------------
sci-libs/bigdft/bigdft-1.6.0-r2.ebuild | 122 ------------
sci-libs/bigdft/bigdft-1.7_pre12.ebuild | 147 ---------------
.../bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch | 26 ---
.../files/bigdft-1.6-tuto.1-bigdft.pc-1.patch | 207 ---------------------
.../bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch | 67 -------
.../bigdft-1.6-tuto.1-libxc_dir_include.patch | 50 -----
.../files/bigdft-1.6.0-libxc_dir_include.patch | 50 -----
.../bigdft/files/bigdft-1.7-dev.12-GPUlink.patch | 12 --
.../bigdft-1.7-dev.12-libxc_dir_include.patch | 50 -----
.../files/bigdft-1.7-dev.12-nolib_mods.patch | 25 ---
.../bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 | Bin 22103 -> 0 bytes
sci-libs/bigdft/metadata.xml | 10 -
13 files changed, 905 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
deleted file mode 100644
index 8127480..0000000
--- a/sci-libs/bigdft/ChangeLog
+++ /dev/null
@@ -1,139 +0,0 @@
-# ChangeLog for sci-libs/bigdft
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
-# $Header: $
-
- 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
- Fix issue 52
-
- 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
- Fix issue 52
-
- 22 Feb 2013; Justin Lecher <jlec@gentoo.org> -bigdft-1.6_pre1-r4.ebuild,
- bigdft-1.6.0-r2.ebuild, bigdft-1.7_pre12.ebuild, metadata.xml:
- Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
- drop old
-
- 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- bigdft-1.7_pre12.ebuild:
- The setup of python for the compilation of the GPU support in
- bigdft-1.7_pre12 improved.
-
- 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-GPUlink.patch:
- Compilation of GPU support in bigdft-1.7_pre12 improved. Yet to be tested.
-
-*bigdft-1.7_pre12 (17 Jan 2013)
-
- 17 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
- +bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-libxc_dir_include.patch,
- +files/bigdft-1.7-dev.12-nolib_mods.patch,
- +files/bigdft-1.7-dev.12-tests.tar.bz2:
- New version 1.7-dev.12 (1.7_pre12) from the Abinit site added; used by
- sci-physics/abinit-7.0.4 but apparently segfaults it.
-
-*bigdft-1.6_pre1-r4 (01 Sep 2012)
-
- 01 Sep 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild,
- -files/bigdft-1.6-tuto.1-GPUlibs.patch,
- +files/bigdft-1.6-tuto.1-GPUlibs-1.patch,
- -files/bigdft-1.6-tuto.1-bigdft.pc.patch,
- +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch:
- Patches to install GPU support corrected not to break linking against the
- compiled libraries
-
- 10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- files/bigdft-1.6-tuto.1-GPUlibs.patch:
- bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
-
-*bigdft-1.6_pre1-r3 (04 Jul 2012)
-
- 04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild,
- +files/bigdft-1.6-tuto.1-GPUlibs.patch,
- +files/bigdft-1.6-tuto.1-gcc-4.6.patch:
- bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for
- GPU support and to compile with gcc-4.6
-
- 22 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> bigdft-1.6.0-r2.ebuild,
- bigdft-1.6_pre1-r2.ebuild:
- [sci-libs/bigdft] add ~amd64-linux
-
-*bigdft-1.6.0-r2 (19 Jun 2012)
-*bigdft-1.6_pre1-r2 (19 Jun 2012)
-
- 19 Jun 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1-r1.ebuild, +bigdft-1.6_pre1-r2.ebuild,
- -bigdft-1.6.0-r1.ebuild, +bigdft-1.6.0-r2.ebuild:
- Reflect the split of the fortran interface out of sci-libs/netcdf
-
- 22 May 2012; Justin Lecher <jlec@gentoo.org> bigdft-1.6_pre1-r1.ebuild,
- bigdft-1.6.0-r1.ebuild:
- Add missing eutils.eclass, bump to EAPI=4, remove unnecessary bits
-
-*bigdft-1.6.0-r1 (15 May 2012)
-*bigdft-1.6_pre1-r1 (15 May 2012)
-
- 15 May 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.6_pre1.ebuild, +bigdft-1.6_pre1-r1.ebuild, -bigdft-1.6.0.ebuild,
- +bigdft-1.6.0-r1.ebuild:
- pkg-config file corrected
-
- 30 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
- -bigdft-1.2.0.2.ebuild, -files/bigdft-1.2.0.2-0001.patch,
- -files/bigdft-1.2.0.2-0002.patch, -files/bigdft-1.2.0.2-0003.patch,
- -files/bigdft-1.2.0.2-0004.patch, -files/bigdft-1.2.0.2-testH.patch,
- -bigdft-1.2.0.5.ebuild, -files/bigdft-1.2.0.5-0001.patch,
- -bigdft-1.6_pre0.ebuild, -files/bigdft-1.6-tuto-bigdft.pc.patch,
- -files/bigdft-1.6-tuto-libxc_dir_include.patch:
- Clean-up.
-
-*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,
- -bigdft-1.2.0.5.ebuild, +bigdft-1.6.0.ebuild, metadata.xml:
- Move to EAPI=4 and autotools-util.eclass
-
-*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.
-
- 24 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild:
- Streamlined fortran-2 eclass usage
-
- 21 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild,
- +metadata.xml:
- Added fortran-2.eclass support
-
-*bigdft-1.2.0.2 (17 Jan 2011)
-
- 17 Jan 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
- +bigdft-1.2.0.2.ebuild, +files/bigdft-1.2.0.2-0001.patch,
- +files/bigdft-1.2.0.2-0002.patch, +files/bigdft-1.2.0.2-0003.patch,
- +files/bigdft-1.2.0.2-0004.patch, +files/bigdft-1.2.0.2-testH.patch:
- A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit
- compatible one.
-
diff --git a/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild b/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild
deleted file mode 100644
index e43d7e4..0000000
--- a/sci-libs/bigdft/bigdft-1.6.0-r2.ebuild
+++ /dev/null
@@ -1,122 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=4
-
-inherit autotools-utils eutils flag-o-matic fortran-2 toolchain-funcs
-
-REAL_P="${P/_pre0/-tuto}"
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-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]
- sci-libs/netcdf-fortran
- )
- )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )"
-
-S="${WORKDIR}/${REAL_P}"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
- # fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- else
- tc-export FC F77 CC
- fi
-
- fortran-2_pkg_setup
-}
-
-src_prepare() {
- epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
- eautoreconf
-}
-
-src_configure() {
- local modules="${EPREFIX}/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="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_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)
- $(use_with opencl ocl-path "${EPREFIX}/usr")
- $(use_with etsf_io etsf-io)
- $(use_with etsf_io etsf-io-path "${EPREFIX}/usr")
- $(use_with etsf_io netcdf-path "$($(tc-getPKG_CONFIG) --libs-only-L netcdf)")
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- FCFLAGS+=" -I${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
- sed -i -e's%\$(top_builddir)/[^ ]*/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-1.7_pre12.ebuild b/sci-libs/bigdft/bigdft-1.7_pre12.ebuild
deleted file mode 100644
index 8ff693e..0000000
--- a/sci-libs/bigdft/bigdft-1.7_pre12.ebuild
+++ /dev/null
@@ -1,147 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
-
-inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-
-REAL_P="${P/_pre/-dev.}"
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="http://forge.abinit.org/fallbacks/${REAL_P}.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
-
-RDEPEND="
- =sci-libs/libxc-1*[fortran]
- virtual/blas
- virtual/fortran
- virtual/lapack
- dev-libs/libyaml
- 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]
- sci-libs/netcdf-fortran
- )
- )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )
- cuda? ( ${PYTHON_DEPS} )
- opencl? ( ${PYTHON_DEPS} )
- app-arch/tar
- app-arch/gzip"
-
-S="${WORKDIR}/${REAL_P}"
-
-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
- if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then
- die "Please select an openmp capable compiler like gcc[openmp]"
- fi
- python-any-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch \
- "${FILESDIR}"/"${REAL_P}"-GPUlink.patch \
- "${FILESDIR}"/"${REAL_P}"-nolib_mods.patch
- tar -xjf "${FILESDIR}"/"${REAL_P}"-tests.tar.bz2 -C "${S}"/tests/DFT/postSCF/
- eautoreconf
-}
-
-src_configure() {
- local openmp=""
- use openmp && openmp="-fopenmp"
- local modules="${EPREFIX}/usr/$(get_libdir)/finclude"
- local netcdff_libs="-lnetcdff"
- filter-flags '-m*' '-O*' "-pipe"
- local nvcflags="${CFLAGS}"
- _filter-var nvcflags '-m*' '-O*' "-pipe"
- local myeconfargs=(
- $(use_enable mpi)
- --enable-optimised-convolution
- --enable-pseudo
- --enable-libbigdft
- --enable-binaries
- --disable-minima-hopping
- --disable-internal-libyaml
- --enable-internal-libabinit
- --with-moduledir="${modules}"
- --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-L blas)"
- --enable-libxc
- --disable-internal-libxc
- --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)
- $(use_with etsf_io etsf-io)
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- FCFLAGS="${FCFLAGS} ${openmp} -I${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
- sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
- popd > /dev/null
-
- #autotools-utils_src_compile
- use doc && autotools-utils_src_compile doc
-}
-
-src_test() {
- if use test; then
- #autotools-utils_src_test() expanded
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- # Run default src_test as defined in ebuild.sh
- cd tests
- emake -j1 check
- popd > /dev/null
- fi
-}
-
-src_install() {
- autotools-utils_src_install HAVE_LIBXC=1
-}
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
deleted file mode 100644
index 386e39d..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
+++ /dev/null
@@ -1,26 +0,0 @@
-diff -Naur orig/bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am patched/bigdft-1.6-tuto.1/src/CUDA/Makefile.am
---- bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am 2011-09-27 12:43:06.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/CUDA/Makefile.am 2012-07-04 12:08:27.000000000 +0000
-@@ -43,7 +43,8 @@
- # Not used anymore, to be removed
- #INC_CUDA = -I@LIB_CUTIL_PATH@
- EXTRA_PROGRAMS = conv_check
--noinst_LIBRARIES = libGPU.a libbasef.a
-+lib_LIBRARIES = libGPU.a
-+noinst_LIBRARIES = libbasef.a
-
- libGPU_a_SOURCES = $(SOURCES_CU_CONV1) $(SOURCES_SHARED) $(SOURCES_CONV)
- AM_CPPFLAGS = $(INC_CUDA) -I. -I$(top_builddir) -I@CUDA_PATH@/include/ @LIBSGPU_INCLUDE@ -DCUBLAS_USE_THUNKING
-diff -Naur orig/bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am patched/bigdft-1.6-tuto.1/src/OpenCL/Makefile.am
---- bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am 2011-09-27 12:43:06.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/OpenCL/Makefile.am 2012-07-04 12:09:02.000000000 +0000
-@@ -26,7 +26,8 @@
-
- EXTRA_PROGRAMS = conv_check conv_check_fft bench_conv bench_conv_quick bench_zgemm stream_check
-
--noinst_LIBRARIES = libbasef.a libbasec.a libOCL.a libStream.a
-+lib_LIBRARIES = libOCL.a
-+noinst_LIBRARIES = libbasef.a libbasec.a libStream.a
-
- libbasef_a_SOURCES = $(mpi_source)
- libbasef_a_LIBADD = ../modules/defs.o ../modules/base.o \
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
deleted file mode 100644
index 7c3380a..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
+++ /dev/null
@@ -1,207 +0,0 @@
-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) $(RECURSIVE_TARGETS) all \
- ctags-recursive install-am install-strip tags-recursive
-@@ -733,10 +787,10 @@
- install-data-am install-dvi install-dvi-am install-exec \
- install-exec-am install-html install-html-am install-info \
- install-info-am install-man install-pdf install-pdf-am \
-- install-ps install-ps-am install-strip installcheck \
-+ install-pkgconfigDATA install-ps install-ps-am install-strip installcheck \
- installcheck-am installdirs installdirs-am maintainer-clean \
- maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
-- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am
-+ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-pkgconfigDATA
-
- configure
-
-diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
---- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000
-+++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000
-@@ -0,0 +1,15 @@
-+@USE_CUDA_GPU_FALSE@libs_cuda=
-+@USE_CUDA_GPU_TRUE@libs_cuda=$(top_builddir)/src/CUDA/libGPU.a
-+@USE_OCL_FALSE@libs_ocl=
-+@USE_OCL_TRUE@libs_ocl=$(top_builddir)/src/OpenCL/libOCL.a -lstdc++
-+prefix=@prefix@
-+exec_prefix=@exec_prefix@
-+libdir=@libdir@
-+includedir=@includedir@
-+
-+Name: libbigdft
-+Description: Library for DFT calculation over wavelets.
-+Requires:
-+Version: @VERSION@
-+Libs: -L${libdir} -lbigdft -lpoissonsolver ${libs_cuda} ${libs_ocl} @LIBS@ @FCLIBS@
-+Cflags: -I${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-gcc-4.6.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
deleted file mode 100644
index e89da25..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
+++ /dev/null
@@ -1,67 +0,0 @@
-diff -Naurp bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 bigdft-1.6-tuto.1/src/art/art_lanczos.f90
---- bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 2011-10-17 08:46:50.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/art/art_lanczos.f90 2012-06-22 13:03:49.000000000 +0000
-@@ -80,11 +80,30 @@ subroutine lanczos( maxvec, new_projecti
- integer :: i_min
- real(kind=8) :: e_min
- !_______________________
-+
-+ interface
-+ !> ART center
-+ !! @author
-+ !! Written by EM 2010, see ~/AUTHORS
-+ !! It places the center of mass of a 3D vector at (0,0,0).
-+ subroutine center( vector, vecsize )
-+
-+ use defs, only : natoms, constr
-+ use bigdft_forces, only : in_system
-+ implicit none
-+
-+ !Arguments
-+ integer, intent(in) :: vecsize
-+ real(kind=8), dimension(vecsize), intent(inout), target :: vector
-+
-+ end subroutine center
-+ end interface
-+
- newpos = 0.0d0
- diag = 0.0d0
- offdiag = 0.0d0
- lanc = 0.0d0
--
-+
- boxl = box * scala
- ! We now take the current position as the
- ! reference point and will make a displacement
-diff -Naurp bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 bigdft-1.6-tuto.1/src/art/calcfo_sw.f90
---- bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 2011-10-17 08:46:50.000000000 +0000
-+++ bigdft-1.6-tuto.1/src/art/calcfo_sw.f90 2012-06-22 12:58:35.000000000 +0000
-@@ -475,6 +475,28 @@ function diff_square_force_one(P,numnei,
- integer :: trash_evalf
- real(8), dimension(3*natoms,configs_to_fit) :: force_tempo,tmp_force
-
-+interface
-+! subroutine to compute forces of one atom
-+subroutine SWcalczone(nat,posa,boxl,tmp_force, this_atom,numnei,nei)
-+
-+
-+ use SWpotential
-+ use defs, only : boundary,maxnei,iproc,MPI_COMM_WORLD
-+
-+ implicit none
-+
-+ integer, intent(in) :: nat
-+ real(kind=8), intent(in), dimension(3*nat) :: posa
-+ real(kind=8), dimension(3), intent(inout) :: boxl
-+ integer, intent(in) :: this_atom
-+ real(8), intent(out), dimension(3*nat), target:: tmp_force
-+
-+
-+ integer, dimension(nat),intent(in) :: numnei
-+ integer, dimension(nat,maxnei),intent(in) :: nei
-+end subroutine SWcalczone
-+end interface
-+
- trash_evalf = 0
- my_counter = 0
- force_tempo = force_work_fit
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
deleted file mode 100644
index 6d0f604..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- 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"$ac_libxc_libname
- fi
- else
diff --git a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
deleted file mode 100644
index 7179fcb..0000000
--- a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac 2011-11-23 14:09:19.000000000 +0000
-@@ -604,14 +604,17 @@
- ac_build_libxc="no"
- AC_ARG_WITH(libxc, AS_HELP_STRING([--without-libxc], [Do not link with libXC library (default = yes).]), ac_use_libxc=$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-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch
deleted file mode 100644
index f4b0e18..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-GPUlink.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-diff -Naurp bigdft-1.7-dev.12.orig/S_GPU/src/Makefile.in bigdft-1.7-dev.12/S_GPU/src/Makefile.in
---- bigdft-1.7-dev.12.orig/S_GPU/src/Makefile.in 2012-07-16 08:24:00.000000000 +0000
-+++ bigdft-1.7-dev.12/S_GPU/src/Makefile.in 2013-02-19 15:59:06.142835878 +0000
-@@ -88,7 +88,7 @@ am__objects_1 = libs_gpu_la-s_gpu_C.lo \
- libs_gpu_la-s_gpu_F.lo
- am_libs_gpu_la_OBJECTS = $(am__objects_1)
- libs_gpu_la_OBJECTS = $(am_libs_gpu_la_OBJECTS)
--libs_gpu_la_LINK = $(LIBTOOL) --tag=CXX $(libs_gpu_la_LIBTOOLFLAGS) \
-+libs_gpu_la_LINK = $(LIBTOOL) --tag=CXX $(AM_LIBTOOLFLAGS) \
- $(LIBTOOLFLAGS) --mode=link $(CXXLD) $(AM_CXXFLAGS) \
- $(CXXFLAGS) $(libs_gpu_la_LDFLAGS) $(LDFLAGS) -o $@
- DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
diff --git a/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch
deleted file mode 100644
index 9084d08..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac 2011-11-23 14:09:19.000000000 +0000
-@@ -743,14 +743,17 @@
- ac_build_libxc="no"
- AC_ARG_ENABLE(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"
-@@ -758,6 +761,9 @@
- 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="$ac_libxc_dir"/include
-+ fi
-
- dnl Test the given implementation of libXC.
- ac_libxc_libname="xc"
-@@ -766,13 +772,13 @@
- ac_libxc_libname="dft_xc"
- AC_CHECK_LIB($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-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch b/sci-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch
deleted file mode 100644
index 8137a48..0000000
--- a/sci-libs/bigdft/files/bigdft-1.7-dev.12-nolib_mods.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-diff -Naurp bigdft-1.7-dev.12.orig/src/Makefile.am bigdft-1.7-dev.12/src/Makefile.am
---- bigdft-1.7-dev.12.orig/src/Makefile.am 2012-07-16 07:46:11.000000000 +0000
-+++ bigdft-1.7-dev.12/src/Makefile.am 2013-01-09 14:09:58.198905489 +0000
-@@ -45,6 +45,9 @@ EXTRA_DIST = \
- # -------------
- if BUILD_LIB_BIGDFT
- lib_bigdft = libbigdft.a libdft_common.a
-+else
-+lib_bigdft =
-+endif
- PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/xcenergy.f90 \
- PSolver/3Dgradient.f90 \
-@@ -53,11 +56,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/wofz.f90 \
- lib/fft/fft3d.f90
- PS_MODULES = PSolver/Poisson_Solver.f90
--else
--lib_bigdft =
--PS_SOURCES =
--PS_MODULES =
--endif
- if BUILD_BINARIES
- binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo
- local_binaries = test_forces
diff --git a/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 b/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2
deleted file mode 100644
index d74c561..0000000
Binary files a/sci-libs/bigdft/files/bigdft-1.7-dev.12-tests.tar.bz2 and /dev/null differ
diff --git a/sci-libs/bigdft/metadata.xml b/sci-libs/bigdft/metadata.xml
deleted file mode 100644
index fcc2208..0000000
--- a/sci-libs/bigdft/metadata.xml
+++ /dev/null
@@ -1,10 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-<herd>sci</herd>
-<use>
- <flag name="cuda">Add cuda support</flag>
- <flag name="etsf_io">Undocumented USE</flag>
- <flag name="opencl">Undocumented USE</flag>
-</use>
-</pkgmetadata>
^ permalink raw reply related [flat|nested] 6+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/
@ 2012-09-01 9:36 Honza Macháček
0 siblings, 0 replies; 6+ messages in thread
From: Honza Macháček @ 2012-09-01 9:36 UTC (permalink / raw
To: gentoo-commits
commit: e4450bb769287be345b4ab831aee1102f537286e
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Sat Sep 1 09:32:43 2012 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Sat Sep 1 09:32:43 2012 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=e4450bb7
Patches for sci-libs/bigdft to install GPU support corrected not to break linking against the compiled libraries
---
sci-libs/bigdft/ChangeLog | 11 ++++++++++
....6_pre1-r3.ebuild => bigdft-1.6_pre1-r4.ebuild} | 4 +-
...ibs.patch => bigdft-1.6-tuto.1-GPUlibs-1.patch} | 21 --------------------
...c.patch => bigdft-1.6-tuto.1-bigdft.pc-1.patch} | 8 +++++-
4 files changed, 19 insertions(+), 25 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index dad9867..1f24f09 100644
--- a/sci-libs/bigdft/ChangeLog
+++ b/sci-libs/bigdft/ChangeLog
@@ -4,6 +4,17 @@
<<<<<<< HEAD
+*bigdft-1.6_pre1-r4 (01 Sep 2012)
+
+ 01 Sep 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild,
+ -files/bigdft-1.6-tuto.1-GPUlibs.patch,
+ +files/bigdft-1.6-tuto.1-GPUlibs-1.patch,
+ -files/bigdft-1.6-tuto.1-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch:
+ Patches to install GPU support corrected not to break linking against the
+ compiled libraries
+
10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
files/bigdft-1.6-tuto.1-GPUlibs.patch:
bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
diff --git a/sci-libs/bigdft/bigdft-1.6_pre1-r3.ebuild b/sci-libs/bigdft/bigdft-1.6_pre1-r4.ebuild
similarity index 97%
rename from sci-libs/bigdft/bigdft-1.6_pre1-r3.ebuild
rename to sci-libs/bigdft/bigdft-1.6_pre1-r4.ebuild
index a2cef02..95bbebf 100644
--- a/sci-libs/bigdft/bigdft-1.6_pre1-r3.ebuild
+++ b/sci-libs/bigdft/bigdft-1.6_pre1-r4.ebuild
@@ -64,9 +64,9 @@ pkg_setup() {
src_prepare() {
epatch \
"${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch \
- "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch \
+ "${FILESDIR}"/"${REAL_P}"-bigdft.pc-1.patch \
"${FILESDIR}"/"${REAL_P}"-gcc-4.6.patch \
- "${FILESDIR}"/"${REAL_P}"-GPUlibs.patch
+ "${FILESDIR}"/"${REAL_P}"-GPUlibs-1.patch
sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure || die
sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure.ac || die
eautoreconf
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
similarity index 62%
rename from sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
rename to sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
index 5079665..386e39d 100644
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs-1.patch
@@ -1,24 +1,3 @@
-diff -Naur orig/bigdft-1.6-tuto.1.orig/configure.ac patched/bigdft-1.6-tuto.1/configure.ac
---- bigdft-1.6-tuto.1.orig/configure.ac 2012-07-10 08:50:27.000000000 +0000
-+++ bigdft-1.6-tuto.1/configure.ac 2012-07-10 09:03:46.303491671 +0000
-@@ -295,7 +295,7 @@ if test x"$ac_use_cuda_gpu" = "xyes" ; t
- fi
- fi
- AC_SUBST(NVCC_FLAGS)
-- LIBCUDA_LIBS="-L$ac_cuda_lib_path -lcudart -lcublas"
-+ LIBCUDA_LIBS="-L$ac_cuda_lib_path -lGPU -lcudart -lcublas"
- fi
-
- dnl Use the OpenCL support
-@@ -332,7 +332,7 @@ if test x"$ac_use_ocl" = "xyes" ; then
- ac_use_ocl="no"
- else
- dnl LIBOCL_LIBS="-L$ac_ocl_path/lib -lOpenCL -lm -lrt -lstdc++"
-- LIBOCL_LIBS="-L$ac_ocl_path/lib -lOpenCL -lm"
-+ LIBOCL_LIBS="-L$ac_ocl_path/lib -lOCL -lOpenCL -lm"
- fi
- LIBS=$LIBS_OLD
- fi
diff -Naur orig/bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am patched/bigdft-1.6-tuto.1/src/CUDA/Makefile.am
--- bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am 2011-09-27 12:43:06.000000000 +0000
+++ bigdft-1.6-tuto.1/src/CUDA/Makefile.am 2012-07-04 12:08:27.000000000 +0000
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
similarity index 96%
rename from sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch
rename to sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
index 3ddde70..7c3380a 100644
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc-1.patch
@@ -158,7 +158,11 @@ diff -Naur bigdft-1.6-tuto_orig/Makefile.in bigdft-1.6-tuto/Makefile.in
diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
--- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000
+++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000
-@@ -0,0 +1,11 @@
+@@ -0,0 +1,15 @@
++@USE_CUDA_GPU_FALSE@libs_cuda=
++@USE_CUDA_GPU_TRUE@libs_cuda=$(top_builddir)/src/CUDA/libGPU.a
++@USE_OCL_FALSE@libs_ocl=
++@USE_OCL_TRUE@libs_ocl=$(top_builddir)/src/OpenCL/libOCL.a -lstdc++
+prefix=@prefix@
+exec_prefix=@exec_prefix@
+libdir=@libdir@
@@ -168,7 +172,7 @@ diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
+Description: Library for DFT calculation over wavelets.
+Requires:
+Version: @VERSION@
-+Libs: -L${libdir} -lbigdft -lpoissonsolver @LIBS@ @FCLIBS@
++Libs: -L${libdir} -lbigdft -lpoissonsolver ${libs_cuda} ${libs_ocl} @LIBS@ @FCLIBS@
+Cflags: -I${includedir}
diff -Naur bigdft-1.6-tuto_orig/configure bigdft-1.6-tuto/configure
--- configure 2012-03-21 10:03:26.000000000 +0000
^ permalink raw reply related [flat|nested] 6+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/
@ 2012-07-10 9:05 Honza Macháček
0 siblings, 0 replies; 6+ messages in thread
From: Honza Macháček @ 2012-07-10 9:05 UTC (permalink / raw
To: gentoo-commits
commit: d2d78b15848661a5e5f197ece1fa1cf09ecca017
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Tue Jul 10 09:05:28 2012 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Tue Jul 10 09:05:28 2012 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d2d78b15
The bigdft-1.6-tuto.1-GPUlibs.patch of sci-libs/bigdft-1.6_pre1-r3 updated not to forget the pkg-config file
---
sci-libs/bigdft/ChangeLog | 5 ++++
.../bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch | 21 ++++++++++++++++++++
2 files changed, 26 insertions(+), 0 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index 7a43f6b..dad9867 100644
--- a/sci-libs/bigdft/ChangeLog
+++ b/sci-libs/bigdft/ChangeLog
@@ -3,6 +3,11 @@
# $Header: $
<<<<<<< HEAD
+
+ 10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ files/bigdft-1.6-tuto.1-GPUlibs.patch:
+ bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
+
*bigdft-1.6_pre1-r3 (04 Jul 2012)
04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
index 386e39d..5079665 100644
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
@@ -1,3 +1,24 @@
+diff -Naur orig/bigdft-1.6-tuto.1.orig/configure.ac patched/bigdft-1.6-tuto.1/configure.ac
+--- bigdft-1.6-tuto.1.orig/configure.ac 2012-07-10 08:50:27.000000000 +0000
++++ bigdft-1.6-tuto.1/configure.ac 2012-07-10 09:03:46.303491671 +0000
+@@ -295,7 +295,7 @@ if test x"$ac_use_cuda_gpu" = "xyes" ; t
+ fi
+ fi
+ AC_SUBST(NVCC_FLAGS)
+- LIBCUDA_LIBS="-L$ac_cuda_lib_path -lcudart -lcublas"
++ LIBCUDA_LIBS="-L$ac_cuda_lib_path -lGPU -lcudart -lcublas"
+ fi
+
+ dnl Use the OpenCL support
+@@ -332,7 +332,7 @@ if test x"$ac_use_ocl" = "xyes" ; then
+ ac_use_ocl="no"
+ else
+ dnl LIBOCL_LIBS="-L$ac_ocl_path/lib -lOpenCL -lm -lrt -lstdc++"
+- LIBOCL_LIBS="-L$ac_ocl_path/lib -lOpenCL -lm"
++ LIBOCL_LIBS="-L$ac_ocl_path/lib -lOCL -lOpenCL -lm"
+ fi
+ LIBS=$LIBS_OLD
+ fi
diff -Naur orig/bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am patched/bigdft-1.6-tuto.1/src/CUDA/Makefile.am
--- bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am 2011-09-27 12:43:06.000000000 +0000
+++ bigdft-1.6-tuto.1/src/CUDA/Makefile.am 2012-07-04 12:08:27.000000000 +0000
^ permalink raw reply related [flat|nested] 6+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/
@ 2012-07-04 13:07 Honza Macháček
0 siblings, 0 replies; 6+ messages in thread
From: Honza Macháček @ 2012-07-04 13:07 UTC (permalink / raw
To: gentoo-commits
commit: af36178bae072975945a11c0b2e5207f38a4bf8f
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Jul 4 12:55:48 2012 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Jul 4 12:55:48 2012 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=af36178b
sci-libs/bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for GPU support and to compile with gcc-4.6
---
sci-libs/bigdft/ChangeLog | 9 +++
....6_pre1-r2.ebuild => bigdft-1.6_pre1-r3.ebuild} | 4 +-
.../bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch | 26 ++++++++
.../bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch | 67 ++++++++++++++++++++
4 files changed, 105 insertions(+), 1 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index 1d25ede..b0e101e 100644
--- a/sci-libs/bigdft/ChangeLog
+++ b/sci-libs/bigdft/ChangeLog
@@ -2,6 +2,15 @@
# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*bigdft-1.6_pre1-r3 (04 Jul 2012)
+
+ 04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild,
+ +files/bigdft-1.6-tuto.1-GPUlibs.patch,
+ +files/bigdft-1.6-tuto.1-gcc-4.6.patch:
+ bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for
+ GPU support and to compile with gcc-4.6
+
*bigdft-1.6.0-r2 (19 Jun 2012)
*bigdft-1.6_pre1-r2 (19 Jun 2012)
diff --git a/sci-libs/bigdft/bigdft-1.6_pre1-r2.ebuild b/sci-libs/bigdft/bigdft-1.6_pre1-r3.ebuild
similarity index 95%
rename from sci-libs/bigdft/bigdft-1.6_pre1-r2.ebuild
rename to sci-libs/bigdft/bigdft-1.6_pre1-r3.ebuild
index f9860f6..7187bec 100644
--- a/sci-libs/bigdft/bigdft-1.6_pre1-r2.ebuild
+++ b/sci-libs/bigdft/bigdft-1.6_pre1-r3.ebuild
@@ -64,7 +64,9 @@ pkg_setup() {
src_prepare() {
epatch \
"${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch \
- "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch
+ "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch \
+ "${FILESDIR}"/"${REAL_P}"-gcc-4.6.patch \
+ "${FILESDIR}"/"${REAL_P}"-GPUlibs.patch
sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure || die
sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure.ac || die
eautoreconf
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
new file mode 100644
index 0000000..386e39d
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-GPUlibs.patch
@@ -0,0 +1,26 @@
+diff -Naur orig/bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am patched/bigdft-1.6-tuto.1/src/CUDA/Makefile.am
+--- bigdft-1.6-tuto.1.orig/src/CUDA/Makefile.am 2011-09-27 12:43:06.000000000 +0000
++++ bigdft-1.6-tuto.1/src/CUDA/Makefile.am 2012-07-04 12:08:27.000000000 +0000
+@@ -43,7 +43,8 @@
+ # Not used anymore, to be removed
+ #INC_CUDA = -I@LIB_CUTIL_PATH@
+ EXTRA_PROGRAMS = conv_check
+-noinst_LIBRARIES = libGPU.a libbasef.a
++lib_LIBRARIES = libGPU.a
++noinst_LIBRARIES = libbasef.a
+
+ libGPU_a_SOURCES = $(SOURCES_CU_CONV1) $(SOURCES_SHARED) $(SOURCES_CONV)
+ AM_CPPFLAGS = $(INC_CUDA) -I. -I$(top_builddir) -I@CUDA_PATH@/include/ @LIBSGPU_INCLUDE@ -DCUBLAS_USE_THUNKING
+diff -Naur orig/bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am patched/bigdft-1.6-tuto.1/src/OpenCL/Makefile.am
+--- bigdft-1.6-tuto.1.orig/src/OpenCL/Makefile.am 2011-09-27 12:43:06.000000000 +0000
++++ bigdft-1.6-tuto.1/src/OpenCL/Makefile.am 2012-07-04 12:09:02.000000000 +0000
+@@ -26,7 +26,8 @@
+
+ EXTRA_PROGRAMS = conv_check conv_check_fft bench_conv bench_conv_quick bench_zgemm stream_check
+
+-noinst_LIBRARIES = libbasef.a libbasec.a libOCL.a libStream.a
++lib_LIBRARIES = libOCL.a
++noinst_LIBRARIES = libbasef.a libbasec.a libStream.a
+
+ libbasef_a_SOURCES = $(mpi_source)
+ libbasef_a_LIBADD = ../modules/defs.o ../modules/base.o \
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
new file mode 100644
index 0000000..e89da25
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-gcc-4.6.patch
@@ -0,0 +1,67 @@
+diff -Naurp bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 bigdft-1.6-tuto.1/src/art/art_lanczos.f90
+--- bigdft-1.6-tuto.1.orig/src/art/art_lanczos.f90 2011-10-17 08:46:50.000000000 +0000
++++ bigdft-1.6-tuto.1/src/art/art_lanczos.f90 2012-06-22 13:03:49.000000000 +0000
+@@ -80,11 +80,30 @@ subroutine lanczos( maxvec, new_projecti
+ integer :: i_min
+ real(kind=8) :: e_min
+ !_______________________
++
++ interface
++ !> ART center
++ !! @author
++ !! Written by EM 2010, see ~/AUTHORS
++ !! It places the center of mass of a 3D vector at (0,0,0).
++ subroutine center( vector, vecsize )
++
++ use defs, only : natoms, constr
++ use bigdft_forces, only : in_system
++ implicit none
++
++ !Arguments
++ integer, intent(in) :: vecsize
++ real(kind=8), dimension(vecsize), intent(inout), target :: vector
++
++ end subroutine center
++ end interface
++
+ newpos = 0.0d0
+ diag = 0.0d0
+ offdiag = 0.0d0
+ lanc = 0.0d0
+-
++
+ boxl = box * scala
+ ! We now take the current position as the
+ ! reference point and will make a displacement
+diff -Naurp bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 bigdft-1.6-tuto.1/src/art/calcfo_sw.f90
+--- bigdft-1.6-tuto.1.orig/src/art/calcfo_sw.f90 2011-10-17 08:46:50.000000000 +0000
++++ bigdft-1.6-tuto.1/src/art/calcfo_sw.f90 2012-06-22 12:58:35.000000000 +0000
+@@ -475,6 +475,28 @@ function diff_square_force_one(P,numnei,
+ integer :: trash_evalf
+ real(8), dimension(3*natoms,configs_to_fit) :: force_tempo,tmp_force
+
++interface
++! subroutine to compute forces of one atom
++subroutine SWcalczone(nat,posa,boxl,tmp_force, this_atom,numnei,nei)
++
++
++ use SWpotential
++ use defs, only : boundary,maxnei,iproc,MPI_COMM_WORLD
++
++ implicit none
++
++ integer, intent(in) :: nat
++ real(kind=8), intent(in), dimension(3*nat) :: posa
++ real(kind=8), dimension(3), intent(inout) :: boxl
++ integer, intent(in) :: this_atom
++ real(8), intent(out), dimension(3*nat), target:: tmp_force
++
++
++ integer, dimension(nat),intent(in) :: numnei
++ integer, dimension(nat,maxnei),intent(in) :: nei
++end subroutine SWcalczone
++end interface
++
+ trash_evalf = 0
+ my_counter = 0
+ force_tempo = force_work_fit
^ permalink raw reply related [flat|nested] 6+ messages in thread
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