diff options
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 150 |
1 files changed, 39 insertions, 111 deletions
@@ -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/ } |