diff options
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 126 |
1 files changed, 126 insertions, 0 deletions
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 +} |