[gentoo-commits] proj/sci:master commit in: sci-libs/bigdft-abi/, sci-libs/bigdft-abi/files/

[Horea Christian]

commit:     129927cbab940016c13063f83a43995743079b2c
Author:     Horea Christian <chr <AT> chymera <DOT> eu>
AuthorDate: Mon Sep 28 10:14:32 2020 +0000
Commit:     Horea Christian <horea.christ <AT> gmail <DOT> com>
CommitDate: Mon Sep 28 10:14:32 2020 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=129927cb

sci-libs/bigdft-abi: removed discontinued package

Package-Manager: Portage-3.0.8, Repoman-3.0.1
Signed-off-by: Horea Christian <chr <AT> chymera.eu>

 sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild     | 181 -----------
 .../bigdft-abi/files/bigdft-abi-1.0.4-0002.patch   |  37 ---
 .../bigdft-abi/files/bigdft-abi-1.0.4-0003.patch   |  49 ---
 .../bigdft-abi/files/bigdft-abi-1.0.4-0004.patch   |  20 --
 .../bigdft-abi/files/bigdft-abi-1.0.4-0006.patch   |  43 ---
 .../bigdft-abi/files/bigdft-abi-1.0.4-0007.patch   | 344 ---------------------
 .../files/bigdft-abi-1.0.4-CUDA_gethostname.patch  |  22 --
 sci-libs/bigdft-abi/metadata.xml                   |  29 --
 8 files changed, 725 deletions(-)

diff --git a/sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild b/sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild
deleted file mode 100644
index 73471b0dc..000000000
--- a/sci-libs/bigdft-abi/bigdft-abi-1.0.4-r3.ebuild
+++ /dev/null
@@ -1,181 +0,0 @@
-# Copyright 1999-2014 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://www.abinit.org/downloads/plug-in-sources"
-SRC_URI="
-	http://forge.abinit.org/fallbacks/${P}.tar.gz
-	https://raw.githubusercontent.com/gentoo-science/sci/master/patches/bigdft-abi-1.0.4-0005.patch
-	"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
-
-RDEPEND="
-	>=sci-libs/libxc-1.2.0-r1[fortran]
-	virtual/blas
-	virtual/fortran
-	virtual/lapack
-	dev-libs/libyaml
-	mpi? ( virtual/mpi )
-	cuda? ( dev-util/nvidia-cuda-sdk )
-	opencl? ( virtual/opencl )
-	glib? ( >=dev-libs/glib-2.22 )
-	etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
-	netcdf? (
-		|| (
-			sci-libs/netcdf[fortran]
-			sci-libs/netcdf-fortran
-			)
-		)
-	scalapack? ( virtual/scalapack )"
-DEPEND="${RDEPEND}
-	virtual/pkgconfig
-	>=sys-devel/autoconf-2.59
-	doc? ( virtual/latex-base )
-	${PYTHON_DEPS}
-	dev-python/pyyaml[libyaml]
-	dev-util/gdbus-codegen
-	app-arch/tar
-	app-arch/gzip"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
-	# fortran-2.eclass does not handle mpi wrappers
-	if use mpi; then
-		export FC="mpif90"
-		export F77="mpif77"
-		export CC="mpicc"
-	else
-		tc-export FC F77 CC
-	fi
-
-	# This should be correct.
-	#   It is gcc-centric because toolchain-funcs.eclass is gcc-centric.
-	#   Should a bug be filed against toolchain-funcs.eclass?
-	# if use openmp; then
-		#         tc-has-openmp || \
-		#                 die "Please select an openmp capable compiler like gcc[openmp]"
-		# fi
-	#
-	# Luckily Abinit is a fortran package.
-	#   fortran-2.eclass has its own test for OpenMP support,
-	#   more general than toolchain-funcs.eclass
-	#   The test itself proceeds inside fortran-2_pkg_setup
-	if use openmp; then FORTRAN_NEED_OPENMP=1; fi
-
-	fortran-2_pkg_setup
-
-	if use openmp; then
-		# based on _fortran-has-openmp() of fortran-2.eclass
-		local openmp=""
-		local fcode=ebuild-openmp-flags.f
-		local _fc=$(tc-getFC)
-
-		pushd "${T}"
-		cat <<- EOF > "${fcode}"
-		1     call omp_get_num_threads
-		2     end
-		EOF
-
-		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
-			"${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
-		done
-
-		rm -f "${fcode}.*"
-		popd
-
-		append-flags "${openmp}"
-	fi
-
-	python-any-r1_pkg_setup
-}
-
-src_prepare() {
-	epatch \
-		"${FILESDIR}"/${P}-0002.patch \
-		"${FILESDIR}"/${P}-0003.patch \
-		"${FILESDIR}"/${P}-0004.patch \
-		"${DISTDIR}"/${P}-0005.patch \
-		"${FILESDIR}"/${P}-0006.patch \
-		"${FILESDIR}"/${P}-0007.patch \
-		"${FILESDIR}"/${P}-CUDA_gethostname.patch
-
-	eautoreconf
-}
-
-src_configure() {
-	local modules="${EPREFIX}/usr/include"
-	local netcdff_libs="-lnetcdff"
-	filter-flags '-m*' '-O*' "-pipe"
-	local nvcflags="${CFLAGS}"
-	_filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
-	use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
-	local mylapack="lapack"
-	use scalapack && mylapack="scalapack"
-	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 "${mylapack}")"
-		--with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")"
-		--with-libxc="yes"
-		--disable-internal-libxc
-		$(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}")"
-		$(use_with glib gobject)
-		$(use_with scalapack)
-		$(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)")
-		$(use_with scalapack blacs)
-		$(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)")
-		PKG_CONFIG="$(tc-getPKG_CONFIG)"
-		FCFLAGS="${FCFLAGS}"
-		LD="$(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 || die
-	popd > /dev/null
-
-	#autotools-utils_src_compile
-	if use doc; then
-		VARTEXFONTS="${T}/fonts"
-		autotools-utils_src_compile doc
-	fi
-}
-
-src_test() {
-	ewarn "The tests broken upstream. NOT testing"
-}
-
-src_install() {
-	autotools-utils_src_install
-}

diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch
deleted file mode 100644
index e533022c7..000000000
--- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch
+++ /dev/null
@@ -1,37 +0,0 @@
-*** bigdft-abi-1.0.4/src/wfn_opt/applyh.f90	Tue May 28 15:42:28 2013
---- bigdft-patch/src/wfn_opt/applyh.f90	Thu Jun  6 11:29:13 2013
-***************
-*** 1104,1110 ****
-          istart_c=1
-          if(at%npspcode(iatype)==7) then
-            call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,&
-!                lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype))
-          else
-            call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,&
-                 lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings)
---- 1104,1110 ----
-          istart_c=1
-          if(at%npspcode(iatype)==7) then
-            call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,&
-!                lr,hx,hy,hz,paw%rpaw(iatype),rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype))
-          else
-            call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,&
-                 lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings)
-***************
-*** 1116,1122 ****
-             istart_c=1
-             if(at%npspcode(iatype)==7) then
-             !    PAW case:
-!               call apply_atproj_iorb_paw(iat,iorb,nlpspd%nprojel,&
-                     at,orbs,wfd,nlpspd%plr(iat),proj,&
-                     psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw)
-             else
---- 1116,1123 ----
-             istart_c=1
-             if(at%npspcode(iatype)==7) then
-             !    PAW case:
-!               call apply_atproj_iorb_paw(iat,iorb,ispsi,istart_c,&
-!                    nlpspd%nprojel,&
-                     at,orbs,wfd,nlpspd%plr(iat),proj,&
-                     psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw)
-             else

diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch
deleted file mode 100644
index 5b406a9a7..000000000
--- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch
+++ /dev/null
@@ -1,49 +0,0 @@
-*** bigdft-abi-1.0.4/src/init/gautowav.f90	Mon Jul  9 16:43:33 2012
---- bigdft-patch/src/init/gautowav.f90	Mon Jun 10 11:16:37 2013
-***************
-*** 675,680 ****
---- 675,681 ----
-    integer :: i_stat,i_all,ishell,iexpo,icoeff,iat,isat,ng,l,m,i,nterm,ig
-    integer :: nterms_max,nterms,iterm,n_gau,ml1,mu1,ml2,mu2,ml3,mu3 !n(c) iscoeff
-    real(gp) :: rx,ry,rz,gau_a
-+   real(gp) :: gau_cut !only for PAW
-    integer, dimension(nterm_max) :: lx,ly,lz
-    real(gp), dimension(nterm_max) :: fac_arr
-    real(wp), allocatable, dimension(:,:,:) :: work
-***************
-*** 746,762 ****
-                      gau_a=G%xp(1,iexpo+ig-1)
-                      n_gau=lx(i)
-                      !print *,'x',gau_a,nterm,ncplx,kx,ky,kz,ml1,mu1,lr%d%n1
-!                     call gauss_to_daub_k(hx,kx*hx,ncplx,1,ncplx,fac_arr(i),rx,gau_a,n_gau,&
-                           lr%ns1,lr%d%n1,ml1,mu1,&
-                           wx(1,0,1,iterm),work,nw,perx) 
-                      n_gau=ly(i)
-                      !print *,'y',ml2,mu2,lr%d%n2
-!                     call gauss_to_daub_k(hy,ky*hy,ncplx,1,ncplx,wfn_gau(icoeff),ry,gau_a,n_gau,&
-                           lr%ns2,lr%d%n2,ml2,mu2,&
-                           wy(1,0,1,iterm),work,nw,pery) 
-                      n_gau=lz(i) 
-                      !print *,'z',ml3,mu3,lr%d%n3
-!                     call gauss_to_daub_k(hz,kz*hz,ncplx,1,ncplx,G%psiat(:,iexpo+ig-1),rz,gau_a,n_gau,&
-                           lr%ns3,lr%d%n3,ml3,mu3,&
-                           wz(1,0,1,iterm),work,nw,perz)
-                      iterm=iterm+1
---- 747,763 ----
-                      gau_a=G%xp(1,iexpo+ig-1)
-                      n_gau=lx(i)
-                      !print *,'x',gau_a,nterm,ncplx,kx,ky,kz,ml1,mu1,lr%d%n1
-!                     call gauss_to_daub_k(hx,kx*hx,ncplx,1,ncplx,fac_arr(i),rx,gau_a,gau_cut,n_gau,&
-                           lr%ns1,lr%d%n1,ml1,mu1,&
-                           wx(1,0,1,iterm),work,nw,perx) 
-                      n_gau=ly(i)
-                      !print *,'y',ml2,mu2,lr%d%n2
-!                     call gauss_to_daub_k(hy,ky*hy,ncplx,1,ncplx,wfn_gau(icoeff),ry,gau_a,gau_cut,n_gau,&
-                           lr%ns2,lr%d%n2,ml2,mu2,&
-                           wy(1,0,1,iterm),work,nw,pery) 
-                      n_gau=lz(i) 
-                      !print *,'z',ml3,mu3,lr%d%n3
-!                     call gauss_to_daub_k(hz,kz*hz,ncplx,1,ncplx,G%psiat(:,iexpo+ig-1),rz,gau_a,gau_cut,n_gau,&
-                           lr%ns3,lr%d%n3,ml3,mu3,&
-                           wz(1,0,1,iterm),work,nw,perz)
-                      iterm=iterm+1

diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch
deleted file mode 100644
index e9af11a58..000000000
--- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch
+++ /dev/null
@@ -1,20 +0,0 @@
-*** bigdft-abi-1.0.4/src/hpsiortho.f90	Wed Jan 30 10:10:56 2013
---- bigdft-patch/src/hpsiortho.f90	Tue Jun 11 09:49:22 2013
-***************
-*** 720,726 ****
-                 if(at%npspcode(1)==7) then
-                   call atom_projector_paw(ikpt,iat,0,istart_c,iproj,&
-                        nlpspd%nprojel,&
-!                       Lzd%Glr,Lzd%hgrids(1),Lzd%hgrids(2),Lzd%hgrids(3),rxyz(1,iat),at,orbs,&
-                        nlpspd%plr(iat),proj,nwarnings,proj_G(iatype))
-                 else
-                   call atom_projector(ikpt,iat,0,istart_c,iproj,&
---- 720,727 ----
-                 if(at%npspcode(1)==7) then
-                   call atom_projector_paw(ikpt,iat,0,istart_c,iproj,&
-                        nlpspd%nprojel,&
-!                       Lzd%Glr,Lzd%hgrids(1),Lzd%hgrids(2),Lzd%hgrids(3),&
-!                       paw%rpaw(iatype),rxyz(1,iat),at,orbs,&
-                        nlpspd%plr(iat),proj,nwarnings,proj_G(iatype))
-                 else
-                   call atom_projector(ikpt,iat,0,istart_c,iproj,&

diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch
deleted file mode 100644
index 56a67fc66..000000000
--- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch
+++ /dev/null
@@ -1,43 +0,0 @@
-diff -urN bigdft-abi-1.0.4.old/configure bigdft-abi-1.0.4.new/configure
---- bigdft-abi-1.0.4.old/configure	2012-10-05 15:10:27.000000000 +0200
-+++ bigdft-abi-1.0.4.new/configure	2013-06-11 16:51:00.000000000 +0200
-@@ -9185,15 +9185,15 @@
-   withlibabinit=no
- fi
- 
--    as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext" | $as_tr_sh`
--{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext" >&5
--$as_echo_n "checking for $ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext... " >&6; }
-+    as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext" | $as_tr_sh`
-+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext" >&5
-+$as_echo_n "checking for $ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext... " >&6; }
- if eval \${$as_ac_File+:} false; then :
-   $as_echo_n "(cached) " >&6
- else
-   test "$cross_compiling" = yes &&
-   as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5
--if test -r "$ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext"; then
-+if test -r "$ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext"; then
-   eval "$as_ac_File=yes"
- else
-   eval "$as_ac_File=no"
-@@ -9208,15 +9208,15 @@
-   moldyn="no"
- fi
- 
--    as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext" | $as_tr_sh`
--{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext" >&5
--$as_echo_n "checking for $ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext... " >&6; }
-+    as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext" | $as_tr_sh`
-+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext" >&5
-+$as_echo_n "checking for $ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext... " >&6; }
- if eval \${$as_ac_File+:} false; then :
-   $as_echo_n "(cached) " >&6
- else
-   test "$cross_compiling" = yes &&
-   as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5
--if test -r "$ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext"; then
-+if test -r "$ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext"; then
-   eval "$as_ac_File=yes"
- else
-   eval "$as_ac_File=no"

diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch
deleted file mode 100644
index 8f871d8fd..000000000
--- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch
+++ /dev/null
@@ -1,344 +0,0 @@
-diff -crB bigdft-abi-1.0.4/src/init/projectors.f90 bigdft-patch/src/init/projectors.f90
-*** bigdft-abi-1.0.4/src/init/projectors.f90	Thu Nov 29 11:09:02 2012
---- bigdft-patch/src/init/projectors.f90	Thu Jun  6 11:31:46 2013
-***************
-*** 383,394 ****
-  END SUBROUTINE fill_projectors
-  
-  subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,&
-!      lr,hx,hy,hz,rxyz,at,orbs,plr,proj,nwarnings,proj_G)
-    use module_base
-    use module_types
-    implicit none
-    integer, intent(in) :: iat,idir,ikpt,nprojel
-!   real(gp), intent(in) :: hx,hy,hz
-    type(atoms_data), intent(in) :: at
-    type(orbitals_data), intent(in) :: orbs
-    type(locreg_descriptors), intent(in) :: plr
---- 383,394 ----
-  END SUBROUTINE fill_projectors
-  
-  subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,&
-!      lr,hx,hy,hz,rpaw,rxyz,at,orbs,plr,proj,nwarnings,proj_G)
-    use module_base
-    use module_types
-    implicit none
-    integer, intent(in) :: iat,idir,ikpt,nprojel
-!   real(gp), intent(in) :: hx,hy,hz,rpaw
-    type(atoms_data), intent(in) :: at
-    type(orbitals_data), intent(in) :: orbs
-    type(locreg_descriptors), intent(in) :: plr
-***************
-*** 460,466 ****
-          !     plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
-          !END DEBUG
-          call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,&
-!              proj_G%psiat(:,jj),proj_G%xp(:,jj),rxyz(1),lr,&
-               hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,&
-               mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,&
-               plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
---- 460,466 ----
-          !     plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
-          !END DEBUG
-          call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,&
-!              proj_G%psiat(:,jj),proj_G%xp(:,jj),rpaw,rxyz(1),lr,&
-               hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,&
-               mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,&
-               plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
-***************
-*** 646,651 ****
---- 646,652 ----
-    integer :: istart_c,nterm,idir2
-    real(gp) :: fpi,factor,rx,ry,rz
-    real(dp) :: scpr
-+   real(gp) :: gau_cut !dummy here just for PAW
-    integer, dimension(3) :: nterm_arr
-    integer, dimension(nterm_max) :: lx,ly,lz
-    integer, dimension(3,nterm_max,3) :: lxyz_arr
-***************
-*** 709,715 ****
-       
-       call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
-            ncplx_g,ncplx,&
-!           gau_a,factors,rx,ry,rz,lx,ly,lz,&
-            mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c))
-  
-       ! testing
---- 710,716 ----
-       
-       call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
-            ncplx_g,ncplx,&
-!           gau_a,gau_cut,factors,rx,ry,rz,lx,ly,lz,&
-            mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c))
-  
-       ! testing
-***************
-*** 1055,1061 ****
-  end subroutine projector_paw_isf
-  
-  subroutine projector_paw(geocode,atomname,iat,idir,l,i,&
-!      factor,gau_a,rxyz,lr,&
-       hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
-       mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings)
-    use module_base
---- 1056,1062 ----
-  end subroutine projector_paw_isf
-  
-  subroutine projector_paw(geocode,atomname,iat,idir,l,i,&
-!      factor,gau_a,gau_cut,rxyz,lr,&
-       hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
-       mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings)
-    use module_base
-***************
-*** 1066,1072 ****
-    integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f
-    integer, intent(in) :: ncplx_k,ncplx_g
-    type(locreg_descriptors),intent(in) :: lr
-!   real(gp), intent(in) :: hx,hy,hz,kx,ky,kz
-    !integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f
-    integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p
-    integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p
---- 1067,1073 ----
-    integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f
-    integer, intent(in) :: ncplx_k,ncplx_g
-    type(locreg_descriptors),intent(in) :: lr
-!   real(gp), intent(in) :: hx,hy,hz,kx,ky,kz,gau_cut
-    !integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f
-    integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p
-    integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p
-***************
-*** 1131,1137 ****
-  
-       call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
-            ncplx_g,ncplx_k,&
-!           gau_a,factors(1:ncplx_g,1:nterm),&
-            rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),&
-            mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,&
-            proj(istart_c))
---- 1132,1138 ----
-  
-       call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
-            ncplx_g,ncplx_k,&
-!           gau_a,gau_cut,factors(1:ncplx_g,1:nterm),&
-            rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),&
-            mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,&
-            proj(istart_c))
-***************
-*** 1248,1254 ****
-  !!   in the arrays proj_c, proj_f
-  subroutine crtproj(geocode,nterm,lr, & 
-       hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
-!      gau_a,fac_arr,rx,ry,rz,lx,ly,lz, & 
-       mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj)
-    use module_base
-    use module_types
---- 1249,1255 ----
-  !!   in the arrays proj_c, proj_f
-  subroutine crtproj(geocode,nterm,lr, & 
-       hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
-!      gau_a,gau_cut,fac_arr,rx,ry,rz,lx,ly,lz, & 
-       mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj)
-    use module_base
-    use module_types
-***************
-*** 1256,1262 ****
-    character(len=1), intent(in) :: geocode
-    integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f
-    integer, intent(in) :: ncplx_g,ncplx_k
-!   real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz
-    integer, dimension(nterm), intent(in) :: lx,ly,lz
-    real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr
-    real(gp), dimension(ncplx_g),intent(in):: gau_a
---- 1257,1263 ----
-    character(len=1), intent(in) :: geocode
-    integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f
-    integer, intent(in) :: ncplx_g,ncplx_k
-!   real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz,gau_cut
-    integer, dimension(nterm), intent(in) :: lx,ly,lz
-    real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr
-    real(gp), dimension(ncplx_g),intent(in):: gau_a
-***************
-*** 1313,1327 ****
-  
-       factor(:)=fac_arr(:,iterm)
-       n_gau=lx(iterm) 
-!      call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,n_gau,ns1,n1,ml1,mu1,&
-            wprojx(1,0,1,iterm),work,nw,perx) 
-       
-       n_gau=ly(iterm) 
-!      call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,n_gau,ns2,n2,ml2,mu2,&
-            wprojy(1,0,1,iterm),work,nw,pery) 
-  
-       n_gau=lz(iterm) 
-!      call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,n_gau,ns3,n3,ml3,mu3,&
-            wprojz(1,0,1,iterm),work,nw,perz)
-    end do
-    !the filling of the projector should be different if ncplx_k==1 or 2
---- 1314,1328 ----
-  
-       factor(:)=fac_arr(:,iterm)
-       n_gau=lx(iterm) 
-!      call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,gau_cut,n_gau,ns1,n1,ml1,mu1,&
-            wprojx(1,0,1,iterm),work,nw,perx) 
-       
-       n_gau=ly(iterm) 
-!      call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,gau_cut,n_gau,ns2,n2,ml2,mu2,&
-            wprojy(1,0,1,iterm),work,nw,pery) 
-  
-       n_gau=lz(iterm) 
-!      call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,gau_cut,n_gau,ns3,n3,ml3,mu3,&
-            wprojz(1,0,1,iterm),work,nw,perz)
-    end do
-    !the filling of the projector should be different if ncplx_k==1 or 2
-diff -crB bigdft-abi-1.0.4/src/modules/types.f90 bigdft-patch/src/modules/types.f90
-*** bigdft-abi-1.0.4/src/modules/types.f90	Thu Jan  3 10:18:08 2013
---- bigdft-patch/src/modules/types.f90	Thu Jun  6 11:27:48 2013
-***************
-*** 1119,1124 ****
---- 1119,1125 ----
-      type(cprj_objects),dimension(:,:),allocatable :: cprj
-      real(wp),dimension(:),pointer :: spsi
-      real(wp),dimension(:,:),pointer :: sij
-+     real(dp),dimension(:),pointer :: rpaw
-    end type paw_objects
-  
-  contains
-***************
-*** 2090,2095 ****
---- 2091,2097 ----
-    nullify(paw%indlmn) 
-    nullify(paw%spsi) 
-    nullify(paw%sij) 
-+   nullify(paw%rpaw)
-  
-    if(present(rholoc)) then
-     nullify(rholoc%msz)
-diff -crB bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 bigdft-patch/src/wavelib/gauss_to_daub.f90
-*** bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90	Mon Jul  9 16:43:33 2012
---- bigdft-patch/src/wavelib/gauss_to_daub.f90	Thu Jun  6 13:01:01 2013
-***************
-*** 448,454 ****
-  !!  In this version, we dephase the projector to wrt the center of the gaussian
-  !!  this should not have an impact on the results since the operator is unchanged
-  subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,&
-!      factor,gau_cen,gau_a,n_gau,&!no err, errsuc
-       nstart,nmax,n_left,n_right,c,& 
-       ww,nwork,periodic)      !added work arrays ww with dimension nwork
-    use module_base
---- 448,454 ----
-  !!  In this version, we dephase the projector to wrt the center of the gaussian
-  !!  this should not have an impact on the results since the operator is unchanged
-  subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,&
-!      factor,gau_cen,gau_a,gau_cut,n_gau,&!no err, errsuc
-       nstart,nmax,n_left,n_right,c,& 
-       ww,nwork,periodic)      !added work arrays ww with dimension nwork
-    use module_base
-***************
-*** 458,464 ****
-    integer, intent(in) :: ncplx_w !size of the ww matrix
-    integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively.
-    integer, intent(in) :: ncplx_k !use 2 for k-points.
-!   real(gp), intent(in) :: hgrid,gau_cen,kval
-    real(gp),dimension(ncplx_g),intent(in)::factor,gau_a
-    real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww 
-    integer, intent(out) :: n_left,n_right
---- 458,464 ----
-    integer, intent(in) :: ncplx_w !size of the ww matrix
-    integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively.
-    integer, intent(in) :: ncplx_k !use 2 for k-points.
-!   real(gp), intent(in) :: hgrid,gau_cen,kval,gau_cut
-    real(gp),dimension(ncplx_g),intent(in)::factor,gau_a
-    real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww 
-    integer, intent(out) :: n_left,n_right
-***************
-*** 467,473 ****
-    character(len=*), parameter :: subname='gauss_to_daub_k'
-    integer :: i_all,i_stat
-    integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx
-!   real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk
-    real(gp) :: fac(ncplx_g)
-    real(wp) :: func,cval,sval,cval2,sval2
-    real(wp), dimension(:,:,:), allocatable :: cc
---- 467,473 ----
-    character(len=*), parameter :: subname='gauss_to_daub_k'
-    integer :: i_all,i_stat
-    integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx
-!   real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk,gcut
-    real(gp) :: fac(ncplx_g)
-    real(wp) :: func,cval,sval,cval2,sval2
-    real(wp), dimension(:,:,:), allocatable :: cc
-***************
-*** 487,492 ****
---- 487,493 ----
-    end if
-    i0=nint(gau_cen/hgrid) ! the array is centered at i0
-    z0=gau_cen/hgrid-real(i0,gp)
-+   gcut=gau_cut/hgrid
-    h=.125_gp*.5_gp
-  
-    !calculate the array sizes;
-***************
-*** 655,681 ****
-              do i=leftx,rightx
-                 x=real(i-i0*16,gp)*h
-                 r=x-z0
-!                r2=r*r
-!                cval=real(cos(a2*r2),wp)
-!                sval=real(sin(a2*r2),wp)
-!                r2=0.5_gp*r2/(a1**2)
-!                func=real(dexp(-real(r2,kind=8)),wp)
-!                ww(i-leftx,1,1)=func*cval
-!                ww(i-leftx,1,2)=func*sval
-              enddo
-           else
-              do i=leftx,rightx
-                 x=real(i-i0*16,gp)*h
-                 r=x-z0
-!                r2=r*r
-!                cval=real(cos(a2*r2),wp)
-!                sval=real(sin(a2*r2),wp)
-!                coeff=r**n_gau
-!                r2=0.5_gp*r2/(a1**2)
-!                func=real(dexp(-real(r2,kind=8)),wp)
-!                func=real(coeff,wp)*func
-!                ww(i-leftx,1,1)=func*cval
-!                ww(i-leftx,1,2)=func*sval
-              enddo
-           end if
-  
---- 656,690 ----
-              do i=leftx,rightx
-                 x=real(i-i0*16,gp)*h
-                 r=x-z0
-!                if(abs(r)-gcut < 1e-8) then
-!                  r2=r*r
-!                  cval=real(cos(a2*r2),wp)
-!                  sval=real(sin(a2*r2),wp)
-!                  r2=0.5_gp*r2/(a1**2)
-!                  func=real(dexp(-real(r2,kind=8)),wp)
-!                  ww(i-leftx,1,1)=func*cval
-!                  ww(i-leftx,1,2)=func*sval
-!                else
-!                  ww(i-leftx,1,:)=0.0_wp
-!                end if
-              enddo
-           else
-              do i=leftx,rightx
-                 x=real(i-i0*16,gp)*h
-                 r=x-z0
-!                if( abs(r)-gcut < 1e-8 ) then
-!                  r2=r*r
-!                  cval=real(cos(a2*r2),wp)
-!                  sval=real(sin(a2*r2),wp)
-!                  coeff=r**n_gau
-!                  r2=0.5_gp*r2/(a1**2)
-!                  func=real(dexp(-real(r2,kind=8)),wp)
-!                  func=real(coeff,wp)*func
-!                  ww(i-leftx,1,1)=func*cval
-!                  ww(i-leftx,1,2)=func*sval
-!                else
-!                  ww(i-leftx,1,:)=0.0_wp
-!                end if
-              enddo
-           end if
-  

diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-CUDA_gethostname.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-CUDA_gethostname.patch
deleted file mode 100644
index 04c45b4d7..000000000
--- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-CUDA_gethostname.patch
+++ /dev/null
@@ -1,22 +0,0 @@
-diff -Naurp bigdft-abi-1.0.4-orig/S_GPU/src/class_utils.h bigdft-abi-1.0.4/S_GPU/src/class_utils.h
---- bigdft-abi-1.0.4-orig/S_GPU/src/class_utils.h	2012-07-09 14:43:33.000000000 +0000
-+++ bigdft-abi-1.0.4/S_GPU/src/class_utils.h	2013-06-27 09:52:17.000000000 +0000
-@@ -32,6 +32,7 @@
- #include <config.h>
- #endif
- 
-+#include <unistd.h>
- #include <sstream>
- 
- class deleter
-diff -Naurp bigdft-abi-1.0.4-orig/src/CUDA/check_cuda.h bigdft-abi-1.0.4/src/CUDA/check_cuda.h
---- bigdft-abi-1.0.4-orig/src/CUDA/check_cuda.h	2012-07-09 14:43:33.000000000 +0000
-+++ bigdft-abi-1.0.4/src/CUDA/check_cuda.h	2013-06-27 09:51:50.000000000 +0000
-@@ -1,6 +1,7 @@
- #ifndef __checkcuda__
- #define __checkcuda__
- 
-+#include <unistd.h>
- #include <string>
- #include <sstream>
- 

diff --git a/sci-libs/bigdft-abi/metadata.xml b/sci-libs/bigdft-abi/metadata.xml
deleted file mode 100644
index b5efea318..000000000
--- a/sci-libs/bigdft-abi/metadata.xml
+++ /dev/null
@@ -1,29 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-	<maintainer type="project">
-		<email>sci-physics@g.o</email>
-		<name>Gentoo Physics Project</name>
-	</maintainer>
-	<longdescription lang="en">
-BigDFT is a package whose main program allows one to find the total energy, 
-charge density and electronic structure of systems made of electrons and nuclei 
-(molecules and periodic solids) within Density Functional Theory (DFT), using 
-pseudopotentials and a wavelets basis. BigDFT-ABI is its fork by ABINIT developers
-to serve as a library for sci-physics/abinit.
-</longdescription>
-	<use>
-		<flag name="cuda">Enable support for nVidia CUDA</flag>
-		<flag name="etsf_io">
-Enable support for reading and writing the European Theoretical
-Spectroscopy facility (ETSF) file format
-</flag>
-		<flag name="glib">
-Compile with GLib Object System support
-</flag>
-		<flag name="opencl">Enable support for OpenCL GPU acceleration</flag>
-		<flag name="scalapack">
-Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing
-</flag>
-	</use>
-</pkgmetadata>