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# Maintainer: Gao xiang<hughgao01@gmail.com>
# Contributor: Anton Kudelin <kudelin at protonmail dot com>
pkgname='gamess'
pkgver=2018R3
pkgrel=2
pkgdesc="The General Atomic and Molecular Electronic Structure System"
arch=('x86_64')
url="http://www.msg.ameslab.gov/GAMESS/GAMESS.html"
license=('custom')
depends=('tcsh' 'openblas-lapack' 'python')
makedepends=('python-jinja')
install=${pkgname}.install
# You have to get the package from the official website and put into the current directory.
source=("local://gamess-current.tar.gz"
"opt.patch")
sha256sums=('fb177614395650dc4b4baff643962cc36435ad81516aa58b74204bfe47f90605'
'0e71dd49041c11193f2d05f820db2bdf9d7128a79f82abd0979799708cc0da66')
prepare() {
cd $srcdir/$pkgname
# opt.patch passes to the compiler "-O3" options in the explicit form (-f...).
# This is done because of an unusual compiler behaviour when OPT='-O<n>', n>0.
# Architecture-specific options are enabled as well except FMA-intrinsics.
# You may comment out two lines below to let GAMESS choose compiler options.
patch -p1 < $srcdir/opt.patch
msg2 "Compiler options '-O3 -march=native -mno-fma' are enabled by default."
# Uncomment the following line out to use external LAPACK. May be unsafe.
#sed -i "s/dgeev.o dgesvd.o zheev.o//g" lked
}
build() {
cd $srcdir/$pkgname
python bin/create-install-info.py \
--math=openblas \
--mathlib_path=/usr/lib \
--fortran_version=8.2
make
}
check() {
msg2 "Please, wait for the computation of 47 examples to end."
msg2 "It is going to take about 5 min depending on your CPU frequency."
cd $srcdir/$pkgname
# Prepare the launch script 'rungms' to testing.
sed -i '/set GMSPATH=/c\set GMSPATH=$PWD' rungms
sed -i '/set SCR=/c\set SCR=\/tmp' rungms
mkdir scr
sed -i '/set USERSCR=/c\set USERSCR=$PWD\/scr' rungms
# Start testing on 1 CPU core.
./runall 00
tests/standard/checktst
rm -r scr
}
package() {
cd $srcdir/$pkgname
# Fix rungms
sed -i '/set GMSPATH=/c\set GMSPATH=/opt/gamess' rungms
sed -i '/set SCR=/c\set SCR=\/tmp' rungms
sed -i '/set USERSCR=/c\set USERSCR=$HOME\/.gamess' rungms
install -dm755 $pkgdir/opt/gamess
install -dm755 $pkgdir/usr/bin
install -m755 *.x $pkgdir/opt/gamess
install -m755 run* $pkgdir/opt/gamess
install -m755 *.DOC $pkgdir/opt/gamess
install -m755 gms-files.csh $pkgdir/opt/gamess
cp -r auxdata machines qmnuc tests tools vb2000 $pkgdir/opt/gamess
ln -sf $pkgdir/opt/gamess/rungms $pkgdir/usr/bin
}
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