New release

3 files changed, 86 insertions, 166 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 58b0f9eeecfb..6c75216a4bad 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,54 +1,23 @@
 pkgbase = nwchem
 	pkgdesc = Ab initio computational chemistry software package
-	pkgver = 6.5.20150331
+	pkgver = 6.8.1
 	pkgrel = 1
 	url = http://www.nwchem-sw.org/index.php/Main_Page
 	install = nwchem.install
-	arch = i686
 	arch = x86_64
-	license = custom:ECL
-	makedepends = gcc
-	makedepends = gcc-fortran
-	makedepends = bash
-	makedepends = lapack
+	license = ECL
+	depends = gcc-fortran
 	depends = openmpi
 	depends = python2
-	source = http://www.nwchem-sw.org/download.php?f=Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
-	source = http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
-	source = http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz
-	source = http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
-	source = http://www.nwchem-sw.org/images/Hbar.patch.gz
-	source = http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz
-	source = http://www.nwchem-sw.org/images/Hnd_rys.patch.gz
-	source = http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
-	source = http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
-	source = http://www.nwchem-sw.org/images/Parallelmpi.patch.gz
-	source = http://www.nwchem-sw.org/images/Print1e.patch.gz
-	source = http://www.nwchem-sw.org/images/Tcenxtask.patch.gz
-	source = http://www.nwchem-sw.org/images/Tddft_grad.patch.gz
-	source = http://www.nwchem-sw.org/images/Texas_iorb.patch.gz
-	source = http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
-	source = http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
+	depends = blas
+	depends = lapack
+	depends = scalapack
+	source = https://github.com/nwchemgit/nwchem/archive/6.8.1-release.tar.gz
 	source = config.sh
 	source = nwchemrc
-	sha256sums = 9af6d7d7424809785f5a833b49d526cb3e8b5703a9e061a52e426532c48f8c75
-	sha256sums = 03e0d06033a02be4f1eb659212744c822041d4619b38b48c44284bc80df4ebaf
-	sha256sums = 58e25a87d9a2844eaaae542ffa244c55c1075b040b7206771167e6458d9ca756
-	sha256sums = ce5c45cf83d84e0a95266e667808e6e40df82e649db3b9faeb556f1e3724b8df
-	sha256sums = 6058010a77bc7d0bf7468dde49d7905863f2550b282abee4cceef901481272a7
-	sha256sums = 4e89a383ebd0cc87b3de03133f4a0537de799e1ae938f82a6460632e324aeeb1
-	sha256sums = e52eee4df9149cce039b4b1d8047d51a5f47373fe03b57c6d0f44ca23b33c06e
-	sha256sums = 907d86049b085bc4c2b9cb2e2554fba94e54e0cb2e380f9d4c5c6ea483c16915
-	sha256sums = c548c64eab196ef7aabd473379ec56c879c5a6e9e9a4d31c6503279a72094839
-	sha256sums = d30de8a7027bd5ea7672ad1fa63711a3cfc5cb118f878bc5308a142319d31420
-	sha256sums = 59c4d96c9da4b7fb08dee2a89afcbc6ac603c141d48cf3a16e41a92dc2a539e5
-	sha256sums = 6b3f713024fec9a41bd7738e3cd6d31731d17a3b59a02d9a484e0a2408fcb9ca
-	sha256sums = 73028f7e1d5cae1f3b1e31d30accbaec519a073696d96110ebba02cb6735ba9f
-	sha256sums = 0caab84a2b9628a65232c24364c45ab29dd8637b0b29b15e1d089005eda20745
-	sha256sums = 843d0d9152a3d3735557a8710ae8c6a260732a2b8e0d9ed823bbd430efff44ee
-	sha256sums = ae957064165afe8abcfeb580146b59b8ca680a7a5f528402047b3f8672c1e131
-	sha256sums = a4bcc6025adbc2fda50b5efebaabce87260c73430dcab3141eebbb0234e45fbb
-	sha256sums = d63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f
+	sha256sums = ea3cf029d578729fe61041dcb63fa8d5a2d012b662c4f026d1fa22ef10401bf5
+	sha256sums = SKIP
+	sha256sums = SKIP
 
 pkgname = nwchem
 
diff --git a/PKGBUILD b/PKGBUILD
index fa44ec040ce8..4781b423bb60 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -1,126 +1,54 @@
 # Maintainer: Scott Tincman <sctincman at gmail dot com>
 
 pkgname=nwchem
-pkgver=6.5.20150331
+pkgver=6.8.1
 pkgrel=1
 pkgdesc="Ab initio computational chemistry software package"
-arch=('i686' 'x86_64')
+arch=('x86_64')
 url="http://www.nwchem-sw.org/index.php/Main_Page"
-license=('custom:ECL')
-depends=('openmpi' 'python2')
-makedepends=('gcc' 'gcc-fortran' 'bash' 'lapack')
+license=('ECL')
+depends=('gcc-fortran' 'openmpi' 'python2' 'blas' 'lapack' 'scalapack')
+makedepends=()
 optdepends=()
 install=nwchem.install
-source=("http://www.nwchem-sw.org/download.php?f=Nwchem-6.5.revision26243-src.2014-09-10.tar.gz"
-	http://www.nwchem-sw.org/images/{Bcast_ccsd,Dmapp_inc,Elpa_syncs,Hbar,Hnd_giaxyz_noinline,Hnd_rys,Ifort15_fpp_offload,Makefile_gcc4x,Parallelmpi,Print1e,Tcenxtask,Tddft_grad,Texas_iorb,Util_md_sockets,Xlmpoles_ifort15}.patch.gz
-	"config.sh"
-	"nwchemrc")
-sha256sums=('9af6d7d7424809785f5a833b49d526cb3e8b5703a9e061a52e426532c48f8c75'
-              '03e0d06033a02be4f1eb659212744c822041d4619b38b48c44284bc80df4ebaf'
-              '58e25a87d9a2844eaaae542ffa244c55c1075b040b7206771167e6458d9ca756'
-              'ce5c45cf83d84e0a95266e667808e6e40df82e649db3b9faeb556f1e3724b8df'
-              '6058010a77bc7d0bf7468dde49d7905863f2550b282abee4cceef901481272a7'
-              '4e89a383ebd0cc87b3de03133f4a0537de799e1ae938f82a6460632e324aeeb1'
-              'e52eee4df9149cce039b4b1d8047d51a5f47373fe03b57c6d0f44ca23b33c06e'
-              '907d86049b085bc4c2b9cb2e2554fba94e54e0cb2e380f9d4c5c6ea483c16915'
-              'c548c64eab196ef7aabd473379ec56c879c5a6e9e9a4d31c6503279a72094839'
-              'd30de8a7027bd5ea7672ad1fa63711a3cfc5cb118f878bc5308a142319d31420'
-              '59c4d96c9da4b7fb08dee2a89afcbc6ac603c141d48cf3a16e41a92dc2a539e5'
-              '6b3f713024fec9a41bd7738e3cd6d31731d17a3b59a02d9a484e0a2408fcb9ca'
-              '73028f7e1d5cae1f3b1e31d30accbaec519a073696d96110ebba02cb6735ba9f'
-              '0caab84a2b9628a65232c24364c45ab29dd8637b0b29b15e1d089005eda20745'
-              '843d0d9152a3d3735557a8710ae8c6a260732a2b8e0d9ed823bbd430efff44ee'
-              'ae957064165afe8abcfeb580146b59b8ca680a7a5f528402047b3f8672c1e131'
-              'a4bcc6025adbc2fda50b5efebaabce87260c73430dcab3141eebbb0234e45fbb'
-              'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f')
-
-prepare() {
-    cd $srcdir
-    #Pieces of script/fortran have 65 character limit, this should help avoid it
-    mv Nwchem-6.5.revision26243-src.2014-09-10 nwchem-6.5
-
-    cd "$srcdir/nwchem-6.5/src"
-
-    patch -p0 < "$srcdir"/Bcast_ccsd.patch
-    patch -p0 < "$srcdir"/Dmapp_inc.patch
-    patch -p0 < "$srcdir"/Elpa_syncs.patch
-    patch -p0 < "$srcdir"/Hbar.patch
-    patch -p0 < "$srcdir"/Hnd_rys.patch
-    patch -p0 < "$srcdir"/Ifort15_fpp_offload.patch
-    patch -p0 < "$srcdir"/Makefile_gcc4x.patch
-    patch -p0 < "$srcdir"/Parallelmpi.patch
-    patch -p0 < "$srcdir"/Print1e.patch
-    patch -p0 < "$srcdir"/Tcenxtask.patch
-    patch -p0 < "$srcdir"/Tddft_grad.patch
-    patch -p0 < "$srcdir"/Texas_iorb.patch
-    patch -p0 < "$srcdir"/Util_md_sockets.patch
-    patch -p0 < "$srcdir"/Xlmpoles_ifort15.patch
-    cd "$srcdir/nwchem-6.5/src/NWints/hondo"
-    patch -p0 < "$srcdir"/Hnd_giaxyz_noinline.patch
+source=("https://github.com/nwchemgit/$pkgname/archive/$pkgver-release.tar.gz"
+        "config.sh"
+        "nwchemrc")
+sha256sums=('ea3cf029d578729fe61041dcb63fa8d5a2d012b662c4f026d1fa22ef10401bf5'
+            '7f3d791d31fc0bb734bb18d27773f317e6dc96a4ca8e4c7d026b09951f46e379'
+            'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f')
+
+prepare(){
+  mv $srcdir/$pkgname-$pkgver* $srcdir/$pkgname-$pkgver
+  
+  # Fix CUDA
+  sed -i 's/$(CUDA_FLAGS)/$(CUDA_FLAGS) --compiler-options -fPIC/g' $srcdir/$pkgname-$pkgver/src/config/makefile.h
 }
 
 build() {
-    cd "$srcdir/nwchem-6.5"
-
-    source ${srcdir}/config.sh
-
-    if test "$CARCH" == x86_64; then
-	export TARGET=LINUX64
-	export NWCHEM_TARGET=LINUX64
-    else
-	export TARGET=LINUX
-	export NWCHEM_TARGET=LINUX
-    fi
-
-    cd src
-    make nwchem_config
-    make
+  cd $srcdir/$pkgname-$pkgver
+  source $srcdir/config.sh
+  cd src
+  make nwchem_config
+  make 64_to_32
+  make
+  ../contrib/getmem.nwchem
 }
 
 package() {
-
-    if test "$CARCH" == x86_64; then
-	export TARGET=LINUX64
-    else
-	export TARGET=LINUX  
-    fi
-
-    cd "$srcdir/nwchem-6.5"
-
-    install -d -m 755 $pkgdir/usr/bin
-    install -m 755 $srcdir/nwchem-6.5/bin/${TARGET}/nwchem $pkgdir/usr/bin/
-
-    install -d -m 755 $pkgdir/usr/share/nwchem/
-    cp -r $srcdir/nwchem-6.5/src/basis/libraries $pkgdir/usr/share/nwchem/
-    cp -r $srcdir/nwchem-6.5/src/data $pkgdir/usr/share/nwchem/
-
-    install -d -m 755 $pkgdir/usr/share/nwchem/libraryps
-    cp -r $srcdir/nwchem-6.5/src/nwpw/libraryps/{development_psps,HGH_LDA,library1,library2,ofpw_default,paw_default,pspw_default,pspw_new,pspw_old,Spin_Orbit,TETER,TM} $pkgdir/usr/share/nwchem/libraryps
-    # ugh...
-    chmod -R go=rX $pkgdir/usr/share/nwchem/
-    chmod -R u=wrX $pkgdir/usr/share/nwchem/
-
-    install -d -m 755 $pkgdir/etc/skel/
-    install -m 644 $srcdir/nwchemrc $pkgdir/etc/skel/.nwchemrc
-
-    install -d -m 755 $pkgdir/usr/share/licenses/nwchem
-    install -m 0644 $srcdir/nwchem-6.5/LICENSE.TXT $pkgdir/usr/share/licenses/nwchem/
-}
-
-check()
-{
-    cd "$srcdir/nwchem-6.5"
-
-    source ${srcdir}/config.sh
-    
-    if test "$CARCH" == x86_64; then
-	export TARGET=LINUX64
-	export NWCHEM_TARGET=LINUX64
-    else
-	export TARGET=LINUX
-	export NWCHEM_TARGET=LINUX
-    fi
-
-    cd QA
-    bash doqmtests_bash
+  cd $srcdir/$pkgname-$pkgver
+  export TARGET=LINUX64
+  install -d -m 755 $pkgdir/usr/bin
+  install -d -m 755 $pkgdir/usr/share/$pkgname/
+  install -d -m 755 $pkgdir/etc/skel/
+  install -d -m 755 $pkgdir/usr/share/licenses/$pkgname
+  install -d -m 755 $pkgdir/usr/share/$pkgname/libraryps
+  install -m 755 $srcdir/$pkgname-$pkgver/bin/${TARGET}/$pkgname $pkgdir/usr/bin/
+  cp -r $srcdir/$pkgname-$pkgver/src/basis/libraries $pkgdir/usr/share/$pkgname/
+  cp -r $srcdir/$pkgname-$pkgver/src/data $pkgdir/usr/share/$pkgname/
+  cp -r $srcdir/$pkgname-$pkgver/src/nwpw/libraryps/{development_psps,HGH_LDA,library1,library2,ofpw_default,paw_default,pspw_default,pspw_new,pspw_old,Spin_Orbit,TETER,TM} $pkgdir/usr/share/$pkgname/libraryps
+  chmod -R go=rX $pkgdir/usr/share/$pkgname/
+  chmod -R u=wrX $pkgdir/usr/share/$pkgname/
+  install -m 644 $srcdir/nwchemrc $pkgdir/etc/skel/.nwchemrc
+  install -m 0644 $srcdir/$pkgname-$pkgver/LICENSE.TXT $pkgdir/usr/share/licenses/$pkgname/
 }
diff --git a/config.sh b/config.sh
index 66e8db5ee27b..475f54a8495c 100644
--- a/config.sh
+++ b/config.sh
@@ -1,27 +1,50 @@
-#=================================================
-#=GA=Settings
-#=================================================
+#===================================================#
+#                   GA Settings                     #
+#===================================================#
+
+export CC=gcc
+export CXX=g++
+export FC=gfortran
+export F77=gfortran
 
 export USE_MPI=yes
-export USE_MPIF=yes
-export USE_MPIF4=yes
 
-export MPI_LOC=/usr/ #location of openmpi installation
+export MPI_LOC=/usr
 export MPI_LIB=$MPI_LOC/lib/openmpi
-export MPI_INCLUDE=$MPI_LOC/include/openmpi
-export LIBMPI="-pthread -Wl,--enable-new-dtags -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
+export MPI_INCLUDE=$MPI_LOC/include
+export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
+
+export USE_64TO32=y
+
+export HAS_BLAS=yes
+export BLASOPT="-lblas"
+export BLAS_SIZE=4
+
+export USE_SCALAPACK=y
+export SCALAPACK_SIZE=4
+export SCALAPACK="-lscalapack"
+
+export LAPACK_SIZE=4
+export LAPACK_LIB="-llapack"
 
-#=================================================
-#=NWChem=Settings
-#=================================================
+#===================================================#
+#                   NWChem Settings                 #
+#===================================================#
 
-export NWCHEM_MODULES="all python"
+export NWCHEM_TARGET=LINUX64
+export NWCHEM_MODULES="all nwxc python"
 export NWCHEM_TOP=$(pwd)
 
 export PYTHONHOME=/usr
 export PYTHONVERSION=2.7
 export PYTHONLIBTYPE=so
-#export USE_PYTHON64=y
+export USE_PYTHON64=y
 
-export BLASOPT="-llapack -lblas"
+export LARGE_FILES=TRUE
+export USE_NOFSCHECK=TRUE
 
+export MRCC_METHODS=y
+export CCSDTQ=y
+export CCSDTLR=y
+export IPCCSD=y
+export EACCSD=y