Initial commit: migrate from old AUR

5 files changed, 224 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..58b0f9eeecfb
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,54 @@
+pkgbase = nwchem
+	pkgdesc = Ab initio computational chemistry software package
+	pkgver = 6.5.20150331
+	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
+	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
+	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
+
+pkgname = nwchem
+
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100644
index 000000000000..fa44ec040ce8
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,126 @@
+# Maintainer: Scott Tincman <sctincman at gmail dot com>
+
+pkgname=nwchem
+pkgver=6.5.20150331
+pkgrel=1
+pkgdesc="Ab initio computational chemistry software package"
+arch=('i686' 'x86_64')
+url="http://www.nwchem-sw.org/index.php/Main_Page"
+license=('custom:ECL')
+depends=('openmpi' 'python2')
+makedepends=('gcc' 'gcc-fortran' 'bash' 'lapack')
+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
+}
+
+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
+}
+
+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
+}
diff --git a/config.sh b/config.sh
new file mode 100644
index 000000000000..66e8db5ee27b
--- /dev/null
+++ b/config.sh
@@ -0,0 +1,27 @@
+#=================================================
+#=GA=Settings
+#=================================================
+
+export USE_MPI=yes
+export USE_MPIF=yes
+export USE_MPIF4=yes
+
+export MPI_LOC=/usr/ #location of openmpi installation
+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"
+
+#=================================================
+#=NWChem=Settings
+#=================================================
+
+export NWCHEM_MODULES="all python"
+export NWCHEM_TOP=$(pwd)
+
+export PYTHONHOME=/usr
+export PYTHONVERSION=2.7
+export PYTHONLIBTYPE=so
+#export USE_PYTHON64=y
+
+export BLASOPT="-llapack -lblas"
+
diff --git a/nwchem.install b/nwchem.install
new file mode 100644
index 000000000000..d278673ff06b
--- /dev/null
+++ b/nwchem.install
@@ -0,0 +1,7 @@
+post_install() {
+echo ">> Be sure to copy/link /etc/skel/.nwchemrc to users home directory to allow use"
+}
+
+post_upgrade() {
+    post_install $1
+}
diff --git a/nwchemrc b/nwchemrc
new file mode 100644
index 000000000000..f1928605952e
--- /dev/null
+++ b/nwchemrc
@@ -0,0 +1,10 @@
+nwchem_basis_library /usr/share/nwchem/libraries/
+nwchem_nwpw_library /usr/share/nwchem/libraryps/
+ffield amber
+amber_1 /usr/share/nwchem/data/amber_s/
+amber_2 /usr/share/nwchem/data/amber_q/
+amber_3 /usr/share/nwchem/data/amber_x/
+amber_4 /usr/share/nwchem/data/amber_u/
+spce   /usr/share/nwchem/data/solvents/spce.rst
+charmm_s /usr/share/nwchem/data/charmm_s/
+charmm_x /usr/share/nwchem/data/charmm_x/