slackbuilds/academic/OpenMM/OpenMM.SlackBuild

#!/bin/bash

# Slackware build script for OpenMM

# 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=OpenMM
VERSION=${VERSION:-7.7.0}
BUILD=${BUILD:-1}
TAG=${TAG:-_SBo}
PKGTYPE=${PKGTYPE:-tgz}

SRCNAM=${PRGNAM,,}

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 $SRCNAM-$VERSION
tar xvf $CWD/$SRCNAM-$VERSION.tar.gz
cd $SRCNAM-$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 {} \;

# fix library installation path
# note: the other solution requires less lines,
# but it was after cmake
sed -i \
  -e 's#/lib RUNTIME_DIRECTORY /lib#/lib'${LIBDIRSUFFIX}' RUNTIME_DIRECTORY /lib'${LIBDIRSUFFIX}'#' \
  -e 's#/lib/plugins RUNTIME_DIRECTORY /lib/plugins#/lib'${LIBDIRSUFFIX}'/plugins RUNTIME_DIRECTORY /lib'${LIBDIRSUFFIX}'/plugins#' \
	platforms/*/*/CMakeLists.txt \
	plugins/*/CMakeLists.txt \
	plugins/*/platforms/*/CMakeLists.txt

sed -i 's#${CMAKE_INSTALL_PREFIX}/lib#&'${LIBDIRSUFFIX}'#' \
	plugins/*/CMakeLists.txt \
	plugins/*/platforms/*/CMakeLists.txt \
	platforms/*/CMakeLists.txt \
	platforms/*/*/CMakeLists.txt

# fix installation path for examples and licenses
sed -i 's#\(DESTINATION\) \(examples\)#\1 share/'$PRGNAM'/\2#' \
	examples/CMakeLists.txt
sed -i 's#\(DESTINATION\) \(licenses\)#\1 doc/'$PRGNAM-$VERSION'/\2#' \
	docs-source/CMakeLists.txt

mkdir -p build
cd build
  cmake \
    -DCMAKE_C_FLAGS:STRING="$SLKCFLAGS" \
    -DCMAKE_CXX_FLAGS:STRING="$SLKCFLAGS" \
    -DCMAKE_INSTALL_PREFIX=/usr \
    -DBUILD_SHARED_LIBS=ON \
    -DPYTHON_EXECUTABLE=/usr/bin/python3 \
    $OPT_BUILD \
    -DCMAKE_BUILD_TYPE=Release ..
 
  # fix installation path of library "libOpenMM.so"
  sed -i 's#${CMAKE_INSTALL_PREFIX}/lib#&'${LIBDIRSUFFIX}'#' \
	  cmake_install.cmake

  make
  make install/strip DESTDIR=$PKG

  if [ ${PYTHON:-no} == yes ]; then
    cd python
      # require the CFLAGS for linking with the OpenMM libraries
      CFLAGS="-L$PKG/usr/lib${LIBDIRSUFFIX}" \
      OPENMM_INCLUDE_PATH="/usr/include;$PKG/usr/include" \
      OPENMM_LIB_PATH="/usr/lib${LIBDIRSUFFIX};$PKG/usr/lib${LIBDIRSUFFIX}" \
      python3 setup.py install --root=$PKG
      # remove temporary folder from python module library path
      PYVER=$( python3 -c 'import sys; print("%d.%d" % sys.version_info[:2])' )
      sed -i 's#;'$PKG'/usr/lib'${LIBDIRSUFFIX}'##' $PKG/usr/lib${LIBDIRSUFFIX}/python$PYVER/site-packages/openmm/version.py
    cd ..
  fi
cd ..

# update example's makefile
sed -i \
  -e '21s#/usr/local/openmm#/usr#' \
  -e '31s#/lib#&'${LIBDIRSUFFIX}'#' \
  $PKG/usr/share/$PRGNAM/examples/Makefile

# prune empty dirc "usr/docs"
rm -fr $PKG/usr/docs


# 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

mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION
cp -a \
  {CODE_OF_CONDUCT,CONTRIBUTING,SUPPORT}.md \
  $PKG/usr/doc/$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