A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit compatible one.

8 files changed, 573 insertions, 0 deletions

diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
new file mode 100644
index 000000000..4aa039a4a
--- /dev/null
+++ b/sci-libs/bigdft/ChangeLog
@@ -0,0 +1,13 @@
+# ChangeLog for sci-libs/bigdft
+# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*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/Manifest b/sci-libs/bigdft/Manifest
new file mode 100644
index 000000000..6b89d37ce
--- /dev/null
+++ b/sci-libs/bigdft/Manifest
@@ -0,0 +1,9 @@
+AUX bigdft-1.2.0.2-0001.patch 4991 RMD160 0341289986c2fb1e1d292f6f6f62798d15b01f5f SHA1 4d39856883911573d56f41fb6f5011b64d61bf7b SHA256 2af75ea82fd506e4e5871e948871f1c13b5bb33528750da2ed3d5647f7bb83aa
+AUX bigdft-1.2.0.2-0002.patch 557 RMD160 caefc2a1a789f5d8a9bc0349a975cfcb5330fef9 SHA1 fced52b9fcb0feff7b7e20be3c104b2da40c98e9 SHA256 55f108aa609bc93e359f7b3928334a5b147b50c7f7e99b58feae559bda3e3b09
+AUX bigdft-1.2.0.2-0003.patch 620 RMD160 c2db417e0bf660fed15ebe79580afa9e60549497 SHA1 d12621e14c02c963937d14b12f9f5e02fdb98186 SHA256 d87ba1010e739e2d951b1a1a8208058a9c51ce28ed8e507e93ae36f215d3d237
+AUX bigdft-1.2.0.2-0004.patch 833 RMD160 df98d7fcda945d11ea787b85bfaa79f457371f57 SHA1 87edef506096c8be9d7ebc951b196383abcb51a5 SHA256 2ce96234baeb63c697ca759d8ea4ccac1ac527d5de0d6c6849af06a4755246cb
+AUX bigdft-1.2.0.2-testH.patch 29091 RMD160 535dcd1c160863570991b26c194c707766233645 SHA1 682454d1986cc3963ee16b65f6d3a85f1642ec3a SHA256 dd7311f2ec7c4dde01131d8b22b375a74e0de73c7865172a79e83373e849fb52
+DIST bigdft-1.2.0.2.tar.gz 944219 RMD160 fbd2fd53e4c684e560769d7aaf2ac9d17954bc62 SHA1 1a3754261c6229be17d3cecb70720fefaf843642 SHA256 3143e203879a2f8b1f05789336ceed91250960ef0681c1530868011fc16f56df
+DIST bigdft-1.3.2.tar.gz 1370869 RMD160 6967df2a837af540149aa452166ea16e25ee7aa7 SHA1 b219b4c2b4bee5a936eadcee0ea1faeb4f78b2cb SHA256 b18234c321bee98450ea0b6a3c249480ecec66d18dadcc32a7ba0d2d019c820d
+EBUILD bigdft-1.2.0.2.ebuild 2176 RMD160 ab50c053af28d3fcb03b29bd0672571fc0ca8503 SHA1 cec02fae36003fc532673517a33675b7471cba7d SHA256 58395e3b9f765c0557bd50b560133a6d4a04a9354bdea8095080512191903c4e
+MISC ChangeLog 505 RMD160 464df1805eb7272e4b683a08e9bb2863af7f8df3 SHA1 809ea898cd5c262587c48d09a31a0557630f4f02 SHA256 91b92a6dcc0b230cd4dd9bba27b5fe8bb770d6eb518722050daf441238dc440e
diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
new file mode 100644
index 000000000..cc498a3b3
--- /dev/null
+++ b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
@@ -0,0 +1,88 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI="3"
+
+inherit eutils 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="virtual/blas
+	virtual/lapack
+	mpi? ( virtual/mpi )
+	cuda? ( dev-util/nvidia-cuda-sdk )
+	=sci-libs/libxc-1.0[fortran]"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig
+	>=sys-devel/autoconf-2.59
+	doc? ( virtual/latex-base )"
+
+src_prepare() {
+	epatch ${FILESDIR}/${P}-0001.patch
+	epatch ${FILESDIR}/${P}-0002.patch
+	epatch ${FILESDIR}/${P}-0003.patch
+	epatch ${FILESDIR}/${P}-0004.patch
+	epatch ${FILESDIR}/${P}-testH.patch
+
+	rm -r src/PSolver/ABINIT-common
+	mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/
+	sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \
+		src/PSolver/ABINIT-common/Makefile.*
+	sed -i -e's%config\.inc%config.h%g' \
+		src/PSolver/ABINIT-common/*.F90
+}
+
+src_configure() {
+	if use mpi; then
+		MY_FC="mpif90"
+		MY_CC="mpicc"
+	else
+		MY_FC="${tc-getFC}"
+		MY_CC="$(tc-getCC)"
+	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:- ${FFLAGS:- -O2}}" \
+		FC="${MY_FC}" \
+		CC="${MY_CC}" \
+		LD="$(tc-getLD)" \
+		|| die "configure failed"
+}
+
+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 COPYING ChangeLog AUTHORS NEWS || die "dodoc failed"
+}
+
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
new file mode 100644
index 000000000..390352745
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.2-0001.patch
@@ -0,0 +1,92 @@
+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
new file mode 100644
index 000000000..64506dc21
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.2-0002.patch
@@ -0,0 +1,12 @@
+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
new file mode 100644
index 000000000..385cbf318
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.2-0003.patch
@@ -0,0 +1,11 @@
+--- 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
new file mode 100644
index 000000000..6ae61aa09
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.2-0004.patch
@@ -0,0 +1,18 @@
+--- 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
new file mode 100644
index 000000000..b4ef190a8
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.2-testH.patch
@@ -0,0 +1,330 @@
+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.