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# Maintainer: Anton Kudelin <kudelin at proton dot me>
# Maintainer: Eric Berquist <eric.berquist at gmail dot com>
# Contributor: Gao xiang<hughgao01@gmail.com>
pkgname=gamess
pkgver=2023R2
pkgrel=1
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 blas lapack libxc python perl)
makedepends=(python-jinja gcc-fortran)
checkdepends=(inetutils)
# You have to get the package from the official website
# and put into the current directory.
source=(local://gamess-current.tar.gz
comp.patch
make.patch)
md5sums=('489a8516c5a597d152b38264f42db519'
'9b079fc23ac8d054e153bff6f77de68f'
'a3c47d13c969a1a86c646673128ef187')
sha256sums=('2b7cf4af17fb2eab5bf3609bf820437728cd36d87f44857dce25bafa9e9622ad'
'd666753d2916107fcddbc8d9a9518f56774e8865e3b9d8e858a93f9277f67e6f'
'320015bbc221db06520aa842eac79f28c31b67ea434929659bffd70048ab32e5')
install=$pkgname.install
prepare() {
cd "$srcdir/$pkgname"
# You may comment out two lines below to let GAMESS choose compiler options.
patch -p0 < "$srcdir/comp.patch"
# Fixing compddi
sed -i "s@set ARCH='-m64'@set ARCH='-march=native'@g" ddi/compddi
# Shared LIBXC
sed -i \
's@$GMS_PATH/3rd-party/lib/libxcf03.a $GMS_PATH/3rd-party/lib/libxc.a@-lxcf03 -lxc@g' \
lked
patch -p0 < "$srcdir/make.patch"
# Blas-agnostic
sed -i 's/-lopenblas/-lblas -llapack/g' lked
# Fixing rungms
sed -i 's@/install.info@./install.info@g' rungms
# Fixing a functional
sed -i '/XC_GGA_X_HERMAN/d' source/libxc.src
}
build() {
cd "$srcdir/$pkgname"
python bin/create-install-info.py \
--fortran_version=13.1 \
--math=openblas \
--mathlib_path=/usr/lib \
--libxc
# Fixing the result of the configuring script
sed -i 's/openblas/openblas-so/' install.info
make modules -j1
make
}
check() {
echo "Please, wait for the computation of 48 test examples to finish."
echo "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
# Fixing the number of tests
sed -i 's/47/48/' runall
# Fixing 43rd test
sed -i '/dirscf=.true./d' tests/standard/exam43.inp
# Start testing with the use of 1 CPU core.
./runall 00
tests/standard/checktst
rm -r scr
}
package() {
cd "$srcdir/$pkgname"
# Fixing rungms after tests
sed -i '/set GMS_PATH=/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* "$pkgdir/opt/gamess"
install -m755 gms-files.csh "$pkgdir/opt/gamess"
cp -r auxdata tools vb2000 "$pkgdir/opt/gamess"
ln -sf /opt/gamess/rungms "$pkgdir/usr/bin"
}
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