#!/bin/bash
# Slackware build script for NWChem
# Copyright 2022 William PC - Seattle, USA
# All rights reserved.
#
# Redistribution and use of this script, with or without modification, is
# permitted provided that the following conditions are met:
#
# 1. Redistributions of this script must retain the above copyright
# notice, this list of conditions and the following disclaimer.
#
# THIS SOFTWARE IS PROVIDED BY THE AUTHOR "AS IS" AND ANY EXPRESS OR IMPLIED
# WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
# MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO
# EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
# SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
# PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
# OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
# WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
# OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
# ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
cd $(dirname $0) ; CWD=$(pwd)
PRGNAM=NWChem
VERSION=${VERSION:-7.0.2}
BUILD=${BUILD:-1}
TAG=${TAG:-_SBo}
PKGTYPE=${PKGTYPE:-tgz}
SRCNAM="nwchem-$VERSION-release.revision-b9985dfa-srconly.2020-10-12"
if [ -z "$ARCH" ]; then
case "$( uname -m )" in
i?86) ARCH=i586 ;;
arm*) ARCH=arm ;;
*) ARCH=$( uname -m ) ;;
esac
fi
# If the variable PRINT_PACKAGE_NAME is set, then this script will report what
# the name of the created package would be, and then exit. This information
# could be useful to other scripts.
if [ ! -z "${PRINT_PACKAGE_NAME}" ]; then
echo "$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE"
exit 0
fi
TMP=${TMP:-/tmp/SBo}
PKG=$TMP/package-$PRGNAM
OUTPUT=${OUTPUT:-/tmp}
if [ "$ARCH" = "i586" ]; then
SLKCFLAGS="-O2 -march=i586 -mtune=i686"
LIBDIRSUFFIX=""
elif [ "$ARCH" = "i686" ]; then
SLKCFLAGS="-O2 -march=i686 -mtune=i686"
LIBDIRSUFFIX=""
elif [ "$ARCH" = "x86_64" ]; then
SLKCFLAGS="-O2 -fPIC"
LIBDIRSUFFIX="64"
else
SLKCFLAGS="-O2"
LIBDIRSUFFIX=""
fi
set -e
rm -rf $PKG
mkdir -p $TMP $PKG $OUTPUT
cd $TMP
rm -rf nwchem-$VERSION
tar xvf $CWD/$SRCNAM.tar.bz2
cd nwchem-$VERSION
chown -R root:root .
find -L . \
\( -perm 777 -o -perm 775 -o -perm 750 -o -perm 711 -o -perm 555 \
-o -perm 511 \) -exec chmod 755 {} \; -o \
\( -perm 666 -o -perm 664 -o -perm 640 -o -perm 600 -o -perm 444 \
-o -perm 440 -o -perm 400 \) -exec chmod 644 {} \;
case "$ARCH" in
i?86) NWCHEM_ARCH=LINUX ;;
armv7l) NWCHEM_ARCH=LINUX ;;
aarch64) NWCHEM_ARCH=LINUX64 ;;
*) NWCHEM_ARCH=LINUX64 ;;
esac
if [ "${BLAS:-no}" == "yes" ]; then
BLASOPT="-lblas"
LAPACK_LIB="/usr/lib${LIBDIRSUFFIX}/liblapack.so"
INTBLAS=n
else
INTBLAS=y
fi
# whatever set always try to build with MPI,
# actually it checks if the BUILD_MPI is defined or not
# the version 7.0.2 doesn't support buildings without MPI
if [ "${MPI:-no}" == "yes" ]; then
BUILD_MPI="y"
else
BUILD_MPI="n"
fi
if [ "${PYTHON:-no}" == "yes" ]; then
OPT_MODULE="python"
fi
# fix for "integer expression expected"
sed -i 's/ $(GNUMAJOR) / "$(GNUMAJOR)" /g' src/config/makefile.h
sed -i 's/ $(GNUMINOR) / "$(GNUMINOR)" /g' src/config/makefile.h
sed -i 's/\(-eq\|-gt\|-ge\) \([0-9]*\)/\1 "\2"/g' src/config/makefile.h
cd src
CFLAGS="$SLKCFLAGS" \
CXXFLAGS="$SLKCFLAGS" \
NWCHEM_TOP=$(pwd)/.. \
NWCHEM_TARGET=$NWCHEM_ARCH \
NWCHEM_MODULES="all $OPT_MODULE" \
USE_MPI=$BUILD_MPI \
USE_INTERNALBLAS=$INTBLAS \
BLASOPT=$BLASOPT \
LAPACK_LIB="$LAPACK_LIB" \
make
cd ..
# perform installation
install -d $PKG/usr/bin
install -m 0755 bin/$NWCHEM_ARCH/nwchem $PKG/usr/bin
mkdir -p $PKG/usr/share/$PKGNAM-$VERSION
cp -ar src/basis/libraries $PKG/usr/share/$PRGNAM-$VERSION
cp -ar src/data $PKG/usr/share/$PRGNAM-$VERSION
cp -ar src/nwpw/libraryps $PKG/usr/share/$PRGNAM-$VERSION
cat <<EOF >> $PKG/usr/share/$PRGNAM-$VERSION/nwchemrc.default
nwchem_basis_library /usr/share/$PRGNAM-$VERSION/data/libraries/
nwchem_nwpw_library /usr/share/$PRGNAM-$VERSION/data/libraryps/
ffield amber
amber_1 /usr/share/$PRGNAM-$VERSION/data/amber_s/
amber_2 /usr/share/$PRGNAM-$VERSION/data/amber_q/
amber_3 /usr/share/$PRGNAM-$VERSION/data/amber_x/
amber_4 /usr/share/$PRGNAM-$VERSION/data/amber_u/
spce /usr/share/$PRGNAM-$VERSION/data/solvents/spce.rst
charmm_s /usr/share/$PRGNAM-$VERSION/data/charmm_s/
charmm_x /usr/share/$PRGNAM-$VERSION/data/charmm_x/
EOF
# Don't ship .la files:
rm -f $PKG/{,usr/}lib${LIBDIRSUFFIX}/*.la
find $PKG -print0 | xargs -0 file | grep -e "executable" -e "shared object" | grep ELF \
| cut -f 1 -d : | xargs strip --strip-unneeded 2> /dev/null || true
find $PKG -depth -type d -empty -delete || true
mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION
cat $CWD/$PRGNAM.SlackBuild > $PKG/usr/doc/$PRGNAM-$VERSION/$PRGNAM.SlackBuild
mkdir -p $PKG/install
cat $CWD/slack-desc > $PKG/install/slack-desc
cd $PKG
/sbin/makepkg -l y -c n $OUTPUT/$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE
