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

[Honza Macháček]

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@×××××××.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