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# Maintainer: Gao xiang<hughgao01@gmail.com>
# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
pkgname=gamess
pkgver=2019R2
pkgrel=3
pkgdesc="The General Atomic and Molecular Electronic Structure System"
arch=('x86_64')
url="https://www.msg.chem.iastate.edu/gamess/gamess.html"
license=('custom')
depends=('tcsh' 'openblas' 'python')
makedepends=('python-jinja')
install=${pkgname}.install
# You have to get the package from the official website
# and put into the current directory.
source=("local://gamess-current.tar.gz"
"opt.patch")
sha256sums=('2e12f71210249d379f196ba6a3b479f9fb962de82ae2f1130af9022aba44ddea'
'dedf0158e25defd4903d0fd8d39ed26161388e2c70ccdfde1f3592ac62546494')
prepare() {
cd "$srcdir/$pkgname"
# You may comment out two lines below to let GAMESS choose compiler options.
patch -p1 < "$srcdir/opt.patch"
msg2 "Compiler flags '-O3 -march=native -mno-fma -ftree-vectorize' are enabled by default."
# Optimizations can safely be more aggressive.
sed -i 's/ -fno-aggressive-loop-optimizations//g' comp
}
build() {
cd "$srcdir/$pkgname"
python bin/create-install-info.py \
--fortran_version=9.1 \
--math=openblas \
--mathlib_path=/usr/lib \
--openmp
make
}
check() {
msg2 "Please, wait for the computation of 47 test examples to finish."
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 with the use of 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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