slackbuilds/academic/elk/elk.SlackBuild

#!/bin/bash

# Slackware build script for elk

# 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=elk
VERSION=${VERSION:-8.5.10}
BUILD=${BUILD:-1}
TAG=${TAG:-_SBo}
PKGTYPE=${PKGTYPE:-tgz}

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 $PRGNAM-$VERSION
tar xvf $CWD/$PRGNAM-$VERSION.tgz
cd $PRGNAM-$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 {} \;


# set default compiler flags to all modes
# NOTE: doesn't compile without openmp
FORTRAN_COMPILER="gfortran"
BUILD_FLAGS="-Wall -std=legacy -fopenmp"

if [ "${OMP_OPT:-no}" == "yes" ]; then
  BUILD_FLAGS="$BUILD_FLAGS -ffast-math -funroll-loops -fopenmp"
fi

if [ "${MPI:-no}" == "yes" ]; then
  FORTRAN_COMPILER="mpif90"
fi

# configure building
echo > make.inc
echo "MAKE = make" >> make.inc
echo "F90 = $FORTRAN_COMPILER" >> make.inc
echo "F90_OPTS = -O2 $BUILD_FLAGS" >> make.inc
echo "F77 = $FORTRAN_COMPILER" >> make.inc
echo "F77_OPTS = -O2 $BUILD_FLAGS" >> make.inc
echo "AR = ar" >> make.inc
echo "LIB_LPK = lapack.a blas.a" >> make.inc
echo "LIB_FFT = fftlib.a" >> make.inc
cat make.def >> make.inc

if [ "${LIBXC:-no}" == "yes" ]; then
  sed -i '47aLIB_libxc = /usr/lib'${LIBDIRSUFFIX}'/libxc.so' make.inc
  sed -i 's/^#SRC_libxc/SRC_libxc/' make.inc
fi

# fix eos and spacegroup makefile "cannot open module file modmain.mod"
sed -i '20s/$(OBJ)/$(SRC)/' src/eos/Makefile
sed -i '20a\\t$(F90) $(F90_OPTS) -c $(SRC)' src/eos/Makefile
sed -i '28s/$(OBJ)/$(SRC)/' src/spacegroup/Makefile
sed -i '28a\\t$(F90) $(F90_OPTS) -c $(SRC)' src/spacegroup/Makefile

make all

# not rule to install, so perform it manually
install -d $PKG/usr/bin
install -m 755 src/elk $PKG/usr/bin

install -d $PKG/usr/libexec/$PRGNAM
install -m 755 src/{grepelk,protex,rmspaces,vimelk} $PKG/usr/libexec/$PRGNAM
install -m 755 src/eos/eos $PKG/usr/libexec/$PRGNAM
install -m 755 src/spacegroup/spacegroup $PKG/usr/libexec/$PRGNAM

# install examples and some tools 
mkdir -p $PKG/usr/share/$PRGNAM-$VERSION
cp -a examples species utilities $PKG/usr/share/$PRGNAM-$VERSION

# update examples to search expecies at system installation path
for file in $(grep -lr "" $PKG/usr/share/$PRGNAM-$VERSION/examples); do
  sed -i 's#\(../../..\)\(/species\)#/usr/share/'$PRGNAM-$VERSION'\2#' $file
done


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

mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION
cp -a \
  COPYING docs \
  $PKG/usr/doc/$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