sci-libs/bigdft & sci-physics/abinit clean-up after sci-physics/abinit version bump to 6.12.2 and tests

13 files changed, 9 insertions, 1033 deletions

diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index 60bf2cd54..f378708b5 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: $
 
+  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)
 
diff --git a/sci-libs/bigdft/Manifest b/sci-libs/bigdft/Manifest
index e94f02430..5f1f645ce 100644
--- a/sci-libs/bigdft/Manifest
+++ b/sci-libs/bigdft/Manifest
@@ -1,6 +1,2 @@
-DIST bigdft-1.2.0.2.tar.gz 944219 SHA256 3143e203879a2f8b1f05789336ceed91250960ef0681c1530868011fc16f56df SHA512 4af0077b00e0f28da1ee5a766a8d58d6942bd191ed37b218d2e5ed5c46867e50946bfd1a5b8e2ea7421d476512092c692330fe5bdff8c65213b44637149a5fd4 WHIRLPOOL 4f4bad4d81ddebc20ae0c96ae8d907f2bcce54311b718232d55475ed53a2a252ffedc1d61bec0eb05446fa4074fc5c3799078edbae2a7832cc0321cc443d1c6e
-DIST bigdft-1.2.0.5.tar.gz 959834 SHA256 e0e6e905b21d784265f812619bfe081388e16eb385a8a502404e39a559a32a92 SHA512 52b647c33d2250488d5fbd61e12a833a7565743dd343023c0c07e68543680ca2882de1433c7c49a6a4d61be3c8e5bf509a4c417585f598253883396b496c5782 WHIRLPOOL bb23bbf5c70582446f0faf580b2f40ea8cd6b1a363717338c1b181a3ce40b7c058a2bc9a6996ab6d9c5e7ad0a2f53cd6b47c52ab67ffd20988b1a629226f9dd2
-DIST bigdft-1.3.2.tar.gz 1370869 SHA256 b18234c321bee98450ea0b6a3c249480ecec66d18dadcc32a7ba0d2d019c820d SHA512 8af2830a9fcf3ef9fa2d51eb05c3339b263ceec4cd0af4dd8a3fdd1901a130fa88867820faf4122d158e2f479fe0e82984244d921b38e1393d7263a0c9a5fd69 WHIRLPOOL 5c52ebd2a45446e774040ef0395057d7c7785141dbbc43897f018242bc5767265d900d5381f8cb3e21aaa319dd302d42f336da86fd9cf2f66e9300209757d31c
 DIST bigdft-1.6-tuto.1.tar.gz 7510733 SHA256 32020c7e58b36fe1f58a47ef02af99bd0da81c6da7d6f15e89b8075494d39d87 SHA512 48684413b0807b5dcee4b97b5b83d9a839c44043801b923c5f0ce7c8a92024cfee64c1065d4d2ffc67cb249cfcd485680b5526aaaedba06e6a88ccc52ba290f2 WHIRLPOOL d6efcc6f9ded331c42e8e3b13a9260e2acd922c4fa0bf303455e33924a930df6aa01abec897c1d190d5016a5bb3781c491e8a17d500e5485717989bddd4f579d
-DIST bigdft-1.6-tuto.tar.gz 7504186 SHA256 265dab2f5d12dd26e5932af5c09b28cbc2e473d87e05679b9bd888ec4ccfeaf3 SHA512 9a3d9695c0a27520711dd65887710099f02ddb89b9ff2457265f49a958212e524a0cfa258f9616bd21add292183a1a358611a66efe267a5ff6a26df40486a602 WHIRLPOOL fa0f509f9b94fed792133700a79c94e8e0e76b6630d03a6747e00cac021bc29e36871ae40f4a7d7aca7c88183f778c2334382280c6c25639132dd2c3dc2769f5
 DIST bigdft-1.6.0.tar.gz 8876759 SHA256 2d3212ef5f1ebc10fe7c627397ac6282ad41e1433ec6e66905f9d39a302913c0 SHA512 facbb78d126885dd04fed6451aa9cd1f5c755055e146cda1d2d4e90e3310fc3066b661635477db96d5b143ffaaa3ebb01107681437fd9965f3c764cf1b034361 WHIRLPOOL 97bc6c28296a92b09139e3a65266daa583011620fad5aed208e0e48627ab1d9c0ef9993d6c4c3cce5696d5c707bcdfb4b8ca7e64379909b3cf073206e32f9572
diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
deleted file mode 100644
index 208b45dbd..000000000
--- a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
+++ /dev/null
@@ -1,89 +0,0 @@
-# Copyright 1999-2012 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=3
-
-inherit eutils fortran-2 toolchain-funcs
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="
-	http://inac.cea.fr/L_Sim/BigDFT/${P}.tar.gz
-	http://inac.cea.fr/L_Sim/BigDFT/${PN}-1.3.2.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="cuda doc mpi test"
-
-RDEPEND="
-	=sci-libs/libxc-1*[fortran]
-	virtual/blas
-	virtual/fortran
-	virtual/lapack
-	mpi? ( virtual/mpi )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
-DEPEND="${RDEPEND}
-	dev-util/pkgconfig
-	>=sys-devel/autoconf-2.59
-	doc? ( virtual/latex-base )"
-
-src_prepare() {
-	epatch \
-		"${FILESDIR}"/${P}-0001.patch \
-		"${FILESDIR}"/${P}-0002.patch \
-		"${FILESDIR}"/${P}-0003.patch \
-		"${FILESDIR}"/${P}-0004.patch \
-		"${FILESDIR}"/${P}-testH.patch
-
-	rm -r src/PSolver/ABINIT-common
-	mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/
-	sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \
-		src/PSolver/ABINIT-common/Makefile.*
-	sed -i -e's%config\.inc%config.h%g' \
-		src/PSolver/ABINIT-common/*.F90
-}
-
-src_configure() {
-	# fortran-2.eclass does not handle mpi wrappers
-	if use mpi; then
-		export FC="mpif90"
-		export CC="mpicc"
-	else
-		tc-export FC CC
-	fi
-
-	econf \
-		$(use_enable mpi) \
-		--enable-libpoissonsolver \
-		--enable-libbigdft \
-		--enable-binaries \
-		--with-moduledir=/usr/$(get_libdir)/finclude \
-		--with-ext-linalg="`pkg-config --libs-only-l lapack`" \
-		--with-ext-linalg-path="`pkg-config --libs-only-L lapack`" \
-		--with-xc-module-path="/usr/lib/finclude" \
-		$(use_enable cuda cuda-gpu) \
-		$(use_with cuda cuda-path /opt/cuda) \
-		$(use_with cuda lib-cutils /opt/cuda/lib) \
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" \
-		LD="$(tc-getLD)"
-}
-
-src_compile() {
-	emake -j1 HAVE_LIBXC=1 || die "make failed"
-	if use doc; then
-		emake HAVE_LIBXC=1 doc || die "make doc failed"
-	fi
-}
-
-src_test() {
-	if use test; then
-		emake check
-	fi
-}
-
-src_install() {
-	emake HAVE_LIBXC=1 DESTDIR="${D}" install || die "install failed"
-	dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed"
-}
diff --git a/sci-libs/bigdft/bigdft-1.2.0.5.ebuild b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
deleted file mode 100644
index 161d7def0..000000000
--- a/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
+++ /dev/null
@@ -1,86 +0,0 @@
-# Copyright 1999-2012 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=3
-
-inherit eutils fortran-2 toolchain-funcs
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-SRC_URI="
-	http://inac.cea.fr/L_Sim/BigDFT/${P}.tar.gz
-	http://inac.cea.fr/L_Sim/BigDFT/${PN}-1.3.2.tar.gz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="cuda doc mpi test"
-
-RDEPEND="
-	=sci-libs/libxc-1*[fortran]
-	virtual/blas
-	virtual/fortran
-	virtual/lapack
-	mpi? ( virtual/mpi )
-	cuda? ( dev-util/nvidia-cuda-sdk )"
-DEPEND="${RDEPEND}
-	dev-util/pkgconfig
-	>=sys-devel/autoconf-2.59
-	doc? ( virtual/latex-base )"
-
-src_prepare() {
-	epatch \
-		"${FILESDIR}"/${P}-0001.patch \
-		"${FILESDIR}"/${PN}-1.2.0.2-testH.patch
-
-	rm -r src/PSolver/ABINIT-common
-	mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/
-	sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \
-		src/PSolver/ABINIT-common/Makefile.*
-	sed -i -e's%config\.inc%config.h%g' \
-		src/PSolver/ABINIT-common/*.F90
-}
-
-src_configure() {
-	# fortran-2.eclass does not handle mpi wrappers
-	if use mpi; then
-		export FC="mpif90"
-		export CC="mpicc"
-	else
-		tc-export FC CC
-	fi
-
-	econf \
-		$(use_enable mpi) \
-		--enable-libpoissonsolver \
-		--enable-libbigdft \
-		--enable-binaries \
-		--with-moduledir=/usr/$(get_libdir)/finclude \
-		--with-ext-linalg="`pkg-config --libs-only-l lapack`" \
-		--with-ext-linalg-path="`pkg-config --libs-only-L lapack`" \
-		--with-xc-module-path="/usr/lib/finclude" \
-		$(use_enable cuda cuda-gpu) \
-		$(use_with cuda cuda-path /opt/cuda) \
-		$(use_with cuda lib-cutils /opt/cuda/lib) \
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" \
-		LD="$(tc-getLD)"
-}
-
-src_compile() {
-	emake -j1 HAVE_ETSF_XC=1 || die "make failed"
-	if use doc; then
-		emake HAVE_ETSF_XC=1 doc || die "make doc failed"
-	fi
-}
-
-src_test() {
-	if use test; then
-		emake check
-	fi
-}
-
-src_install() {
-	emake HAVE_ETSF_XC=1 DESTDIR="${D}" install || die "install failed"
-	dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed"
-}
diff --git a/sci-libs/bigdft/bigdft-1.6_pre0.ebuild b/sci-libs/bigdft/bigdft-1.6_pre0.ebuild
deleted file mode 100644
index f15fa237a..000000000
--- a/sci-libs/bigdft/bigdft-1.6_pre0.ebuild
+++ /dev/null
@@ -1,125 +0,0 @@
-# Copyright 1999-2012 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI="4"
-
-inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://inac.cea.fr/L_Sim/BigDFT/"
-
-REAL_P="${P/_pre/-tuto.}"
-REAL_P="${REAL_P/-tuto.0/-tuto}"
-S="${WORKDIR}/${REAL_P}"
-
-SRC_URI="
-	http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz
-	"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="cuda doc etsf_io mpi netcdf opencl test"
-
-RDEPEND="
-	=sci-libs/libxc-1*[fortran]
-	virtual/blas
-	virtual/fortran
-	virtual/lapack
-	mpi? ( virtual/mpi )
-	cuda? ( dev-util/nvidia-cuda-sdk )
-	opencl? (
-		|| (
-			dev-util/nvidia-cuda-sdk
-			dev-util/amdstream
-			)
-		)
-	etsf_io? ( sci-libs/etsf_io )
-	netcdf? (
-		sci-libs/netcdf[fortran]
-		)
-	"
-DEPEND="${RDEPEND}
-	dev-util/pkgconfig
-	>=sys-devel/autoconf-2.59
-	doc? ( virtual/latex-base )"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
-	# fortran-2.eclass does not handle mpi wrappers
-	if use mpi; then
-		export FC="mpif90"
-		export F77="mpif77"
-		export CC="mpicc"
-	else
-		tc-export FC F77 CC
-	fi
-
-	fortran-2_pkg_setup
-}
-
-src_prepare() {
-	epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch
-	epatch "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch
-	eautoreconf
-}
-
-src_configure() {
-	local modules="/usr/$(get_libdir)/finclude"
-	local netcdff_libs="-lnetcdff"
-	filter-flags '-m*' '-O*' "-pipe"
-	local nvcflags="${CFLAGS}"
-#	_filter-var nvcflags '-m*' '-O*' "-pipe"
-	local myeconfargs=(
-		$(use_enable mpi)
-		--enable-optimised-convolution
-		--enable-pseudo
-		--enable-libbigdft
-		--enable-binaries
-		--disable-minima-hopping
-		--with-moduledir="${modules}"
-		--with-ext-linalg="$(pkg-config --libs-only-l lapack) \
-			$(pkg-config --libs-only-l blas)"
-		--with-ext-linalg-path="$(pkg-config --libs-only-L lapack) \
-			$(pkg-config --libs-only-L blas)"
-		--disable-internal-libxc
-		--with-libxc-path="/usr"
-		--with-libxc-include="${modules}"
-		$(use_enable cuda cuda-gpu)
-		$(use_with cuda cuda-path /opt/cuda)
-		$(use_with cuda nvcc-flags "${nvcflags}")
-		$(use_enable opencl)
-		$(use_with opencl ocl-path /usr)
-		$(use_with etsf_io etsf-io)
-		$(use_with etsf_io etsf-io-path "/usr")
-		$(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)")
-		"$(use etsf_io && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")"
-		FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}"
-		LD="$(tc-getLD)"
-		CPP="$(tc-getCPP)"
-		)
-	autotools-utils_src_configure
-}
-
-src_compile() {
-	#autotools-utils_src_compile() expanded
-	_check_build_dir
-	pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
-	emake -j1 || die 'emake failed'
-	sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
-	popd > /dev/null
-
-	use doc && autotools-utils_src_compile doc
-}
-
-src_test() {
-	use test && autotools-utils_src_test
-}
-
-src_install() {
-	autotools-utils_src_install HAVE_LIBXC=1
-}
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.2-0001.patch b/sci-libs/bigdft/files/bigdft-1.2.0.2-0001.patch
deleted file mode 100644
index 390352745..000000000
--- a/sci-libs/bigdft/files/bigdft-1.2.0.2-0001.patch
+++ /dev/null
@@ -1,92 +0,0 @@
-diff -urN bigdft-1.2.0.old/src/PSolver/xcenergy.f90 bigdft-1.2.0.new/src/PSolver/xcenergy.f90
---- bigdft-1.2.0.old/src/PSolver/xcenergy.f90      2008-12-09 17:41:42.000000000 +0100
-+++ bigdft-1.2.0.new/src/PSolver/xcenergy.f90      2009-11-19 15:19:03.000000000 +0100
-@@ -96,16 +96,16 @@
-   real(dp) :: elocal,vlocal,rho,pot,potion,facpotion,sfactor
-   integer :: npts,i_all,order,offset,i_stat,ispden
-   integer :: i1,i2,i3,j1,j2,j3,jp2,jpp2,jppp2
--  integer :: ndvxc,nvxcdgr,ngr2
-+  integer :: ndvxc,nvxcdgr,ngr2,nd2vxc
- 
-   !interface with drivexc
-   interface
--     subroutine drivexc(exc,ixc,npts,nspden,order,rho_updn,vxc,ndvxc,ngr2,nvxcdgr,&
--          dvxc,d2vxc,grho2_updn,vxcgr,exexch)    !Optional arguments 
-+     subroutine drivexc(exc,ixc,npts,nspden,order,rho_updn,vxc,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-+          dvxc,d2vxc,grho2_updn,vxcgr,exexch,lrho_updn,vxclrho,tau_updn,vxctau)!Optional arguments
-        implicit none
-        !Arguments ------------------------------------
-        !scalars
--       integer,intent(in) :: ixc,ndvxc,ngr2,npts,nspden,nvxcdgr,order
-+       integer,intent(in) :: ixc,ndvxc,ngr2,nd2vxc,npts,nspden,nvxcdgr,order
-        integer,intent(in),optional :: exexch
-        !arrays
-        real(kind=8),intent(in) :: rho_updn(npts,nspden)
-@@ -113,6 +113,8 @@
-        real(kind=8),intent(out) :: exc(npts),vxc(npts,nspden)
-        real(kind=8),intent(out),optional :: d2vxc(npts),dvxc(npts,ndvxc)
-        real(kind=8),intent(out),optional :: vxcgr(npts,nvxcdgr)
-+       real(kind=8),intent(in),optional :: lrho_updn(npts,nspden), tau_updn(npts,nspden)
-+       real(kind=8),intent(out),optional :: vxclrho(npts,nspden),vxctau(npts,nspden)
-      end subroutine drivexc
-   end interface
- 
-@@ -153,7 +155,8 @@
- !     end do
- 
-      !Allocations of the exchange-correlation terms, depending on the ixc value
--     call size_dvxc(ixc,ndvxc,ngr2,nspden,nvxcdgr,order)
-+     nd2vxc=1
-+     call size_dvxc(ixc,ndvxc,ngr2,nd2vxc,nspden,nvxcdgr,order)
- 
-      if (ixc >= 11 .and. ixc <= 16) then
-         !computation of the gradient
-@@ -204,26 +207,26 @@
-      if (ixc >= 11 .and. ixc <= 16) then
-       if (order**2 <= 1 .or. ixc == 16) then
-          if (ixc /= 13) then             
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                  &grho2_updn=gradient,vxcgr=dvxcdgr) 
-          else
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                  &grho2_updn=gradient) 
-          end if
-       else if (order /= 3) then
-          if (ixc /= 13) then             
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                  &dvxc=dvxci,grho2_updn=gradient,vxcgr=dvxcdgr) 
-          else
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                  &dvxc=dvxci,grho2_updn=gradient) 
-          end if
-       else if (order == 3) then
-          if (ixc /= 13) then             
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                  &dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient,vxcgr=dvxcdgr) 
-          else
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                  &dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient) 
-          end if
-       end if
-@@ -259,12 +262,12 @@
-         !cases without gradient
-      else
-         if (order**2 <=1 .or. ixc >= 31 .and. ixc<=34) then
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr)
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr)
-         else if (order==3 .and. (ixc==3 .or. ixc>=7 .and. ixc<=10)) then
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                 &dvxc=dvxci,d2vxc=d2vxci)
-         else
--           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
-+           call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
-                 &dvxc=dvxci)
-         end if
-      end if
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.2-0002.patch b/sci-libs/bigdft/files/bigdft-1.2.0.2-0002.patch
deleted file mode 100644
index 64506dc21..000000000
--- a/sci-libs/bigdft/files/bigdft-1.2.0.2-0002.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-diff -urN bigdft-1.2.0.1/src/geometry.f90 ../bigdft-1.2.0.1/src/geometry.f90
---- bigdft-1.2.0.1/src/geometry.f90	2008-12-09 17:41:41.000000000 +0100
-+++ bigdft-1.2.0.1/src/geometry.f90	2009-05-26 18:51:18.620210000 +0200
-@@ -45,7 +45,7 @@
-   !write the first position
-   if (iproc.eq.0) call  wtposout(ncount_cluster,etot,rxyz,at)
-   !    Open a log file for conjgrad
--  open(unit=16,file='conjgrad.prc',access='append')
-+  open(unit=16,file='conjgrad.prc',position='append')
- 
-   if (in%betax <= 0._gp) then
-      call detbetax(nproc,iproc,at,rxyz,rst,in)
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.2-0003.patch b/sci-libs/bigdft/files/bigdft-1.2.0.2-0003.patch
deleted file mode 100644
index 385cbf318..000000000
--- a/sci-libs/bigdft/files/bigdft-1.2.0.2-0003.patch
+++ /dev/null
@@ -1,11 +0,0 @@
---- bigdft-1.2.0.1.old/src/PSolver/base.f90	2009-06-01 20:40:35.000000000 +0200
-+++ bigdft-1.2.0.1.new/src/PSolver/base.f90	2009-06-01 20:41:31.000000000 +0200
-@@ -31,6 +31,8 @@
-   integer, parameter :: mpidtypg=MPI_DOUBLE_PRECISION
-   !integer, parameter :: mpidtypw=MPI_REAL,mpidtypd=MPI_REAL !in case of single precision
- 
-+  real(kind=4), parameter :: memorylimit=3.e0
-+
-   !flag for GPU computing, if CUDA libraries are present
-   !the parameter flag is removed to allow each processor to modify it following the needs
-   !in that case if a GPU is present a given MPI processor may or not perform a GPU calculation
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.2-0004.patch b/sci-libs/bigdft/files/bigdft-1.2.0.2-0004.patch
deleted file mode 100644
index 6ae61aa09..000000000
--- a/sci-libs/bigdft/files/bigdft-1.2.0.2-0004.patch
+++ /dev/null
@@ -1,18 +0,0 @@
---- bigdft-1.2.0.1.old/src/sumrho.f90	2009-07-01 10:49:36.252793679 +0200
-+++ bigdft-1.2.0.1.new/src/sumrho.f90	2009-07-01 10:50:08.693028765 +0200
-@@ -92,9 +92,12 @@
-                MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,ierr)
-         end do
-      else
--         call MPI_ALLREDUCE(MPI_IN_PLACE,rho_p,lr%d%n1i*lr%d%n2i*lr%d%n3i*nspin,&
--              MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,ierr)
--         !stop 'rsflag active in sumrho.f90, check MPI2 implementation'
-+#ifdef MPI2
-+        call MPI_ALLREDUCE(MPI_IN_PLACE,rho_p,lr%d%n1i*lr%d%n2i*lr%d%n3i*nspin,&
-+             MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,ierr)
-+#else
-+        stop 'rsflag active in sumrho.f90, check MPI2 implementation'
-+#endif
-      end if
-      call timing(iproc,'Rho_commun    ','OF')
-      call timing(iproc,'Rho_comput    ','ON')
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.2-testH.patch b/sci-libs/bigdft/files/bigdft-1.2.0.2-testH.patch
deleted file mode 100644
index b4ef190a8..000000000
--- a/sci-libs/bigdft/files/bigdft-1.2.0.2-testH.patch
+++ /dev/null
@@ -1,330 +0,0 @@
-diff -Naur bigdft-1.2.0.2_orig/tests/C/Makefile.am bigdft-1.2.0.2/tests/C/Makefile.am
---- tests/C/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/C/Makefile.am	2010-04-23 15:44:31.000000000 +0000
-@@ -21,8 +21,5 @@
- 	cp $(top_srcdir)/tests/inguess.dat .
- 
- check: $(PPFILES) inguess.dat
--	cp -f $(top_srcdir)/tests/C/input.dat .
--	cp -f $(top_srcdir)/tests/C/posinp .
--	cp -f $(top_srcdir)/tests/C/occup.dat .
- 	$(run_parallel) $(top_builddir)/src/cluster > C.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft C.out $(top_srcdir)/tests/Refs/C.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/C/Makefile.in bigdft-1.2.0.2/tests/C/Makefile.in
---- tests/C/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/C/Makefile.in	2010-04-23 15:44:40.000000000 +0000
-@@ -488,9 +488,6 @@
- 	cp $(top_srcdir)/tests/inguess.dat .
- 
- check: $(PPFILES) inguess.dat
--	cp -f $(top_srcdir)/tests/C/input.dat .
--	cp -f $(top_srcdir)/tests/C/posinp .
--	cp -f $(top_srcdir)/tests/C/occup.dat .
- 	$(run_parallel) $(top_builddir)/src/cluster > C.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft C.out $(top_srcdir)/tests/Refs/C.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/Ca2/Makefile.am bigdft-1.2.0.2/tests/Ca2/Makefile.am
---- tests/Ca2/Makefile.am	2009-04-27 08:18:06.000000000 +0000
-+++ tests/Ca2/Makefile.am	2010-04-23 15:45:09.000000000 +0000
-@@ -20,7 +20,5 @@
- 	cp $(top_srcdir)/tests/inguess.dat .
- 
- check: $(PPFILES) inguess.dat 
--	cp -f $(top_srcdir)/tests/Ca2/input.dat .
--	cp -f $(top_srcdir)/tests/Ca2/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > Ca2.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft --discrepancy=4.e-10 Ca2.out $(top_srcdir)/tests/Refs/Ca2.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/Ca2/Makefile.in bigdft-1.2.0.2/tests/Ca2/Makefile.in
---- tests/Ca2/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/Ca2/Makefile.in	2010-04-23 15:45:17.000000000 +0000
-@@ -487,8 +487,6 @@
- 	cp $(top_srcdir)/tests/inguess.dat .
- 
- check: $(PPFILES) inguess.dat 
--	cp -f $(top_srcdir)/tests/Ca2/input.dat .
--	cp -f $(top_srcdir)/tests/Ca2/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > Ca2.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft --discrepancy=4.e-10 Ca2.out $(top_srcdir)/tests/Refs/Ca2.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/Davidson-SiH4/Makefile.am bigdft-1.2.0.2/tests/Davidson-SiH4/Makefile.am
---- tests/Davidson-SiH4/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/Davidson-SiH4/Makefile.am	2010-04-23 15:46:45.000000000 +0000
-@@ -18,7 +18,5 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES)
--	cp -f $(top_srcdir)/tests/Davidson-SiH4/input.dat .
--	cp -f $(top_srcdir)/tests/Davidson-SiH4/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > Davidson-SiH4.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft Davidson-SiH4.out $(top_srcdir)/tests/Refs/Davidson-SiH4.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/Davidson-SiH4/Makefile.in bigdft-1.2.0.2/tests/Davidson-SiH4/Makefile.in
---- tests/Davidson-SiH4/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/Davidson-SiH4/Makefile.in	2010-04-23 15:46:53.000000000 +0000
-@@ -485,8 +485,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES)
--	cp -f $(top_srcdir)/tests/Davidson-SiH4/input.dat .
--	cp -f $(top_srcdir)/tests/Davidson-SiH4/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > Davidson-SiH4.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft Davidson-SiH4.out $(top_srcdir)/tests/Refs/Davidson-SiH4.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/GPU/Makefile.am bigdft-1.2.0.2/tests/GPU/Makefile.am
---- tests/GPU/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/GPU/Makefile.am	2010-04-23 15:47:06.000000000 +0000
-@@ -18,8 +18,5 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/GPU/input.dat .
--	cp -f $(top_srcdir)/tests/GPU/posinp .
--	cp -f $(top_srcdir)/tests/GPU/cpu_gpu_aff.config .
- 	$(top_builddir)/src/cluster > GPU.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft GPU.out $(top_srcdir)/tests/Refs/GPU.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/GPU/Makefile.in bigdft-1.2.0.2/tests/GPU/Makefile.in
---- tests/GPU/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/GPU/Makefile.in	2010-04-23 15:47:13.000000000 +0000
-@@ -485,9 +485,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/GPU/input.dat .
--	cp -f $(top_srcdir)/tests/GPU/posinp .
--	cp -f $(top_srcdir)/tests/GPU/cpu_gpu_aff.config .
- 	$(top_builddir)/src/cluster > GPU.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft GPU.out $(top_srcdir)/tests/Refs/GPU.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/H/Makefile.am bigdft-1.2.0.2/tests/H/Makefile.am
---- tests/H/Makefile.am	2010-04-23 15:39:18.000000000 +0000
-+++ tests/H/Makefile.am	2010-04-23 15:38:46.000000000 +0000
-@@ -17,8 +17,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/H/input.dat .
--	cp -f $(top_srcdir)/tests/H/posinp .
- 	$(top_builddir)/src/memguess 1 > H.memguess
- 	python $(top_srcdir)/tests/fldiff.py --bigdft H.memguess $(top_srcdir)/tests/Refs/H.memguess.ref | cat
- 	$(run_parallel) $(top_builddir)/src/cluster > H.out
-diff -Naur bigdft-1.2.0.2_orig/tests/H/Makefile.in bigdft-1.2.0.2/tests/H/Makefile.in
---- tests/H/Makefile.in	2010-04-23 15:39:18.000000000 +0000
-+++ tests/H/Makefile.in	2010-04-23 15:38:46.000000000 +0000
-@@ -484,8 +484,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/H/input.dat .
--	cp -f $(top_srcdir)/tests/H/posinp .
- 	$(top_builddir)/src/memguess 1 > H.memguess
- 	python $(top_srcdir)/tests/fldiff.py --bigdft H.memguess $(top_srcdir)/tests/Refs/H.memguess.ref | cat
- 	$(run_parallel) $(top_builddir)/src/cluster > H.out
-diff -Naur bigdft-1.2.0.2_orig/tests/H-spin/Makefile.am bigdft-1.2.0.2/tests/H-spin/Makefile.am
---- tests/H-spin/Makefile.am	2010-04-23 15:39:18.000000000 +0000
-+++ tests/H-spin/Makefile.am	2010-04-23 15:38:46.000000000 +0000
-@@ -18,7 +18,5 @@
- 
- 
- check: $(PPFILES) posinp input.dat
--	cp -f $(top_srcdir)/tests/H-spin/input.dat .
--	cp -f $(top_srcdir)/tests/H-spin/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > H-spin.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft H-spin.out $(top_srcdir)/tests/Refs/H-spin.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/H-spin/Makefile.in bigdft-1.2.0.2/tests/H-spin/Makefile.in
---- tests/H-spin/Makefile.in	2010-04-23 15:39:18.000000000 +0000
-+++ tests/H-spin/Makefile.in	2010-04-23 15:38:46.000000000 +0000
-@@ -484,8 +484,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES) posinp input.dat
--	cp -f $(top_srcdir)/tests/H-spin/input.dat .
--	cp -f $(top_srcdir)/tests/H-spin/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > H-spin.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft H-spin.out $(top_srcdir)/tests/Refs/H-spin.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/H2O-CP2K/Makefile.am bigdft-1.2.0.2/tests/H2O-CP2K/Makefile.am
---- tests/H2O-CP2K/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/H2O-CP2K/Makefile.am	2010-04-23 15:45:57.000000000 +0000
-@@ -20,9 +20,5 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/H2O-CP2K/input.dat .
--	cp -f $(top_srcdir)/tests/H2O-CP2K/posinp .
--	cp -f $(top_srcdir)/tests/H2O-CP2K/gaucoeff.dat .
--	cp -f $(top_srcdir)/tests/H2O-CP2K/gaubasis.dat .
- 	$(run_parallel) $(top_builddir)/src/cluster > H2O-CP2K.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft H2O-CP2K.out $(top_srcdir)/tests/Refs/H2O-CP2K.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/H2O-CP2K/Makefile.in bigdft-1.2.0.2/tests/H2O-CP2K/Makefile.in
---- tests/H2O-CP2K/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/H2O-CP2K/Makefile.in	2010-04-23 15:46:04.000000000 +0000
-@@ -487,10 +487,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/H2O-CP2K/input.dat .
--	cp -f $(top_srcdir)/tests/H2O-CP2K/posinp .
--	cp -f $(top_srcdir)/tests/H2O-CP2K/gaucoeff.dat .
--	cp -f $(top_srcdir)/tests/H2O-CP2K/gaubasis.dat .
- 	$(run_parallel) $(top_builddir)/src/cluster > H2O-CP2K.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft H2O-CP2K.out $(top_srcdir)/tests/Refs/H2O-CP2K.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/Li+/Makefile.am bigdft-1.2.0.2/tests/Li+/Makefile.am
---- tests/Li+/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/Li+/Makefile.am	2010-04-23 15:39:48.000000000 +0000
-@@ -18,7 +18,5 @@
- 
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/Li+/input.dat .
--	cp -f $(top_srcdir)/tests/Li+/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > Li+.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft Li+.out $(top_srcdir)/tests/Refs/Li+.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/Li+/Makefile.in bigdft-1.2.0.2/tests/Li+/Makefile.in
---- tests/Li+/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/Li+/Makefile.in	2010-04-23 15:40:16.000000000 +0000
-@@ -484,8 +484,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/Li+/input.dat .
--	cp -f $(top_srcdir)/tests/Li+/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > Li+.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft Li+.out $(top_srcdir)/tests/Refs/Li+.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/MINHOP/Makefile.am bigdft-1.2.0.2/tests/MINHOP/Makefile.am
---- tests/MINHOP/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/MINHOP/Makefile.am	2010-04-23 15:47:57.000000000 +0000
-@@ -26,13 +26,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/MINHOP/CPUlimit .
--	cp -f $(top_srcdir)/tests/MINHOP/earr.dat .
--	cp -f $(top_srcdir)/tests/MINHOP/input.dat .
--	cp -f $(top_srcdir)/tests/MINHOP/mdinput.dat .
--	cp -f $(top_srcdir)/tests/MINHOP/ioput .
--	cp -f $(top_srcdir)/tests/MINHOP/rand.inp .
--	cp -f $(top_srcdir)/tests/MINHOP/poscur.xyz .
- 	rm -f global.mon
- 	$(run_parallel) $(top_builddir)/src/global > MINHOP.out
- 	python $(top_srcdir)/tests/fldiff.py global.mon $(top_srcdir)/tests/Refs/global.mon.ref
-diff -Naur bigdft-1.2.0.2_orig/tests/MINHOP/Makefile.in bigdft-1.2.0.2/tests/MINHOP/Makefile.in
---- tests/MINHOP/Makefile.in	2009-06-04 11:52:08.000000000 +0000
-+++ tests/MINHOP/Makefile.in	2010-04-23 15:47:32.000000000 +0000
-@@ -493,13 +493,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/MINHOP/CPUlimit .
--	cp -f $(top_srcdir)/tests/MINHOP/earr.dat .
--	cp -f $(top_srcdir)/tests/MINHOP/input.dat .
--	cp -f $(top_srcdir)/tests/MINHOP/mdinput.dat .
--	cp -f $(top_srcdir)/tests/MINHOP/ioput .
--	cp -f $(top_srcdir)/tests/MINHOP/rand.inp .
--	cp -f $(top_srcdir)/tests/MINHOP/poscur.xyz .
- 	rm -f global.mon
- 	$(run_parallel) $(top_builddir)/src/global > MINHOP.out
- 	python $(top_srcdir)/tests/fldiff.py global.mon $(top_srcdir)/tests/Refs/global.mon.ref
-diff -Naur bigdft-1.2.0.2_orig/tests/Mn2/Makefile.am bigdft-1.2.0.2/tests/Mn2/Makefile.am
---- tests/Mn2/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/Mn2/Makefile.am	2010-04-23 15:45:33.000000000 +0000
-@@ -18,9 +18,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/Mn2/input.dat .
--	cp -f $(top_srcdir)/tests/Mn2/posinp .
--	cp -f $(top_srcdir)/tests/Mn2/moments .
- 	$(top_builddir)/src/memguess 1 > Mn2.memguess
- 	python $(top_srcdir)/tests/fldiff.py --bigdft Mn2.memguess $(top_srcdir)/tests/Refs/Mn2.memguess.ref | cat
- 	$(run_parallel) $(top_builddir)/src/cluster > Mn2.out
-diff -Naur bigdft-1.2.0.2_orig/tests/Mn2/Makefile.in bigdft-1.2.0.2/tests/Mn2/Makefile.in
---- tests/Mn2/Makefile.in	2009-06-04 11:52:09.000000000 +0000
-+++ tests/Mn2/Makefile.in	2010-04-23 15:45:40.000000000 +0000
-@@ -485,9 +485,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/$@ .
- 
- check: $(PPFILES) 
--	cp -f $(top_srcdir)/tests/Mn2/input.dat .
--	cp -f $(top_srcdir)/tests/Mn2/posinp .
--	cp -f $(top_srcdir)/tests/Mn2/moments .
- 	$(top_builddir)/src/memguess 1 > Mn2.memguess
- 	python $(top_srcdir)/tests/fldiff.py --bigdft Mn2.memguess $(top_srcdir)/tests/Refs/Mn2.memguess.ref | cat
- 	$(run_parallel) $(top_builddir)/src/cluster > Mn2.out
-diff -Naur bigdft-1.2.0.2_orig/tests/NaCl/Makefile.am bigdft-1.2.0.2/tests/NaCl/Makefile.am
---- tests/NaCl/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/NaCl/Makefile.am	2010-04-23 15:44:03.000000000 +0000
-@@ -24,7 +24,5 @@
- 	cp $(top_srcdir)/tests/inguess.dat .
- 
- check: $(PPFILES) inguess.dat
--	cp -f $(top_srcdir)/tests/NaCl/input.dat .
--	cp -f $(top_srcdir)/tests/NaCl/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > NaCl.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft NaCl.out $(top_srcdir)/tests/Refs/NaCl.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/NaCl/Makefile.in bigdft-1.2.0.2/tests/NaCl/Makefile.in
---- tests/NaCl/Makefile.in	2009-06-04 11:52:09.000000000 +0000
-+++ tests/NaCl/Makefile.in	2010-04-23 15:44:12.000000000 +0000
-@@ -491,8 +491,6 @@
- 	cp $(top_srcdir)/tests/inguess.dat .
- 
- check: $(PPFILES) inguess.dat
--	cp -f $(top_srcdir)/tests/NaCl/input.dat .
--	cp -f $(top_srcdir)/tests/NaCl/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > NaCl.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft NaCl.out $(top_srcdir)/tests/Refs/NaCl.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/SiBulk/Makefile.am bigdft-1.2.0.2/tests/SiBulk/Makefile.am
---- tests/SiBulk/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/SiBulk/Makefile.am	2010-04-23 15:46:20.000000000 +0000
-@@ -17,7 +17,5 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES)
--	cp -f $(top_srcdir)/tests/SiBulk/input.dat .
--	cp -f $(top_srcdir)/tests/SiBulk/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > SiBulk.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft SiBulk.out $(top_srcdir)/tests/Refs/SiBulk.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/SiBulk/Makefile.in bigdft-1.2.0.2/tests/SiBulk/Makefile.in
---- tests/SiBulk/Makefile.in	2009-06-04 11:52:09.000000000 +0000
-+++ tests/SiBulk/Makefile.in	2010-04-23 15:46:28.000000000 +0000
-@@ -484,8 +484,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH/$@ .
- 
- check: $(PPFILES)
--	cp -f $(top_srcdir)/tests/SiBulk/input.dat .
--	cp -f $(top_srcdir)/tests/SiBulk/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > SiBulk.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft SiBulk.out $(top_srcdir)/tests/Refs/SiBulk.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
-diff -Naur bigdft-1.2.0.2_orig/tests/SiH4/.Makefile.am.swp bigdft-1.2.0.2/tests/SiH4/.Makefile.am.swp
---- tests/SiH4/.Makefile.am.swp	1970-01-01 00:00:00.000000000 +0000
-+++ tests/SiH4/.Makefile.am.swp	2010-04-23 15:42:22.000000000 +0000
-@@ -0,0 +1,3 @@
-+b0VIM 7.2
-+
-+
-\ No newline at end of file
-diff -Naur bigdft-1.2.0.2_orig/tests/SiH4/Makefile.am bigdft-1.2.0.2/tests/SiH4/Makefile.am
---- tests/SiH4/Makefile.am	2008-12-09 16:41:42.000000000 +0000
-+++ tests/SiH4/Makefile.am	2010-04-23 15:43:36.000000000 +0000
-@@ -18,7 +18,5 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH-K/$@ .
- 
- check: $(PPFILES)
--	cp -f $(top_srcdir)/tests/SiH4/input.dat .
--	cp -f $(top_srcdir)/tests/SiH4/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > SiH4.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft SiH4.out $(top_srcdir)/tests/Refs/SiH4.out.ref | tee fldiff.report
-diff -Naur bigdft-1.2.0.2_orig/tests/SiH4/Makefile.in bigdft-1.2.0.2/tests/SiH4/Makefile.in
---- tests/SiH4/Makefile.in	2009-06-04 11:52:09.000000000 +0000
-+++ tests/SiH4/Makefile.in	2010-04-23 15:43:47.000000000 +0000
-@@ -485,8 +485,6 @@
- 	cp $(top_srcdir)/utils/PSPfiles/HGH-K/$@ .
- 
- check: $(PPFILES)
--	cp -f $(top_srcdir)/tests/SiH4/input.dat .
--	cp -f $(top_srcdir)/tests/SiH4/posinp .
- 	$(run_parallel) $(top_builddir)/src/cluster > SiH4.out
- 	python $(top_srcdir)/tests/fldiff.py --bigdft SiH4.out $(top_srcdir)/tests/Refs/SiH4.out.ref | tee fldiff.report
- # Tell versions [3.59,3.63) of GNU make to not export all variables.
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch b/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch
deleted file mode 100644
index 32f95af52..000000000
--- a/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch
+++ /dev/null
@@ -1,13 +0,0 @@
---- bigdft-1.2.0.5/configure	2011-11-04 15:35:33.000000000 +0100
-+++ bigdft-1.2.0.5-new/configure	2011-11-19 21:06:31.000000000 +0100
-@@ -4736,6 +4736,9 @@
-   "mipspro")
-      capitalize_module=yes
-      capitalize_module_ext="mod" ;;
-+  "open64")
-+     capitalize_module=yes
-+     capitalize_module_ext="mod" ;;
-   *)
-      capitalize_module=no
-      capitalize_module_ext="mod" ;;
-
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch
deleted file mode 100644
index 3ddde7014..000000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch
+++ /dev/null
@@ -1,203 +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) $(RECURSIVE_TARGETS) all \
- 	ctags-recursive install-am install-strip tags-recursive
-@@ -733,10 +787,10 @@
- 	install-data-am install-dvi install-dvi-am install-exec \
- 	install-exec-am install-html install-html-am install-info \
- 	install-info-am install-man install-pdf install-pdf-am \
--	install-ps install-ps-am install-strip installcheck \
-+	install-pkgconfigDATA install-ps install-ps-am install-strip installcheck \
- 	installcheck-am installdirs installdirs-am maintainer-clean \
- 	maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
--	pdf-am ps ps-am tags tags-recursive uninstall uninstall-am
-+	pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-pkgconfigDATA
- 
- 	configure
- 
-diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.in
---- bigdft.pc.in	1970-01-01 00:00:00.000000000 +0000
-+++ bigdft.pc.in	2012-02-01 09:43:59.000000000 +0000
-@@ -0,0 +1,11 @@
-+prefix=@prefix@
-+exec_prefix=@exec_prefix@
-+libdir=@libdir@
-+includedir=@includedir@
-+
-+Name: libbigdft
-+Description: Library for DFT calculation over wavelets.
-+Requires: 
-+Version: @VERSION@
-+Libs: -L${libdir} -lbigdft -lpoissonsolver @LIBS@ @FCLIBS@
-+Cflags: -I${includedir}
-diff -Naur bigdft-1.6-tuto_orig/configure bigdft-1.6-tuto/configure
---- configure	2012-03-21 10:03:26.000000000 +0000
-+++ configure	2012-03-21 11:04:52.000000000 +0000
-@@ -8512,7 +8512,7 @@
- docdir="${docdir}"
- 
- 
--ac_config_files="$ac_config_files Makefile libABINIT/src/Makefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile"
-+ac_config_files="$ac_config_files Makefile bigdft.pc libABINIT/src/Makefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile"
- 
- 
- # Call libXC ./configure script recursively.
-@@ -9349,6 +9349,7 @@
-     "config.h") CONFIG_HEADERS="$CONFIG_HEADERS config.h" ;;
-     "depfiles") CONFIG_COMMANDS="$CONFIG_COMMANDS depfiles" ;;
-     "Makefile") CONFIG_FILES="$CONFIG_FILES Makefile" ;;
-+    "bigdft.pc") CONFIG_FILES="$CONFIG_FILES bigdft.pc" ;;
-     "libABINIT/src/Makefile") CONFIG_FILES="$CONFIG_FILES libABINIT/src/Makefile" ;;
-     "config/Doxyfile") CONFIG_FILES="$CONFIG_FILES config/Doxyfile" ;;
-     "src/Makefile") CONFIG_FILES="$CONFIG_FILES src/Makefile" ;;
-diff -Naur bigdft-1.6-tuto_orig/configure.ac bigdft-1.6-tuto/configure.ac
---- configure.ac	2012-03-21 10:03:02.000000000 +0000
-+++ configure.ac	2012-03-21 10:48:53.000000000 +0000
-@@ -715,6 +715,7 @@
- dnl Give the name of file.in to transform to file
- AC_CONFIG_FILES([
- Makefile
-+bigdft.pc
- libABINIT/src/Makefile
- config/Doxyfile
- src/Makefile
diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch b/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch
deleted file mode 100644
index 16aca5ef4..000000000
--- a/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch
+++ /dev/null
@@ -1,50 +0,0 @@
---- configure.ac.orig	2011-11-23 14:02:15.000000000 +0000
-+++ configure.ac	2011-11-23 14:09:19.000000000 +0000
-@@ -564,14 +564,17 @@
- dnl Test the libXC library
- ac_internal_libxc="yes"
- AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc], [Do not build and link with internal libXC library (default = yes).]), ac_internal_libxc=$enableval, ac_internal_libxc="yes")
--AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib and module files (default = None).]),
-+AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the path for an external libXC library, lib files (default = None).]),
-             ac_libxc_dir=$withval, ac_libxc_dir=)
-+AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give the path for an external libXC library module files (default = None).]),
-+            ac_libxc_dir_include=$withval, ac_libxc_dir_include=)
- ac_use_libxc="no"
- ac_build_libxc=$ac_internal_libxc
- if test "$ac_internal_libxc" = "yes" ; then
-   ac_build_libxc="yes"
-   ac_use_libxc="yes"
-   ac_libxc_dir="$top_builddir"/libxc-1.1.0/src
-+  ac_libxc_dir_include="$ac_libxc_dir"/include
-   AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src)
-   AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src)
-   LDFLAGS="$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs"
-@@ -579,6 +582,9 @@
- else
-   if test -n "$ac_libxc_dir" ; then
-     LDFLAGS="$LDFLAGS -L$ac_libxc_dir/lib"
-+    if test x"$ac_libxc_dir_include" = x ; then
-+      ac_libxc_dir_include="$ac_libxc_dir"/include
-+    fi
-     
-     dnl Test the given implementation of libXC.
-     ac_libxc_libname="xc"
-@@ -587,13 +593,13 @@
-       ac_libxc_libname="dft_xc"
-       AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=yes, withlibxc=no)
-     fi
--    AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$capitalize_module_ext, funcs="yes", funcs="no")
--    AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$capitalize_module_ext, lib="yes", lib="no")
--    AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$capitalize_module_ext, types="yes", types="no")
-+    AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$capitalize_module_ext, funcs="yes", funcs="no")
-+    AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$capitalize_module_ext, lib="yes", lib="no")
-+    AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$capitalize_module_ext, types="yes", types="no")
-     if test "$withlibxc" = "yes" -a "$funcs" = "yes" -a "$lib" = "yes" -a "$types" = "yes"; then
-       ac_use_libxc="yes"
--      AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include)
--      AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include)
-+      AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include)
-+      AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include)
-       LIBXC_LIBS="-l"$ac_libxc_libname
-     fi
-   else