patch_lammps.sh

#!/bin/bash
# patch_lammps.sh [-e] /path/to/lammps/

do_e_mode=false

while getopts "hek" option; do
   case $option in
      e)
         do_e_mode=true;;
      h) # display Help
         echo "patch_lammps.sh [-e] /path/to/lammps/"
         exit;;
   esac
done

# https://stackoverflow.com/a/9472919
shift $(($OPTIND - 1))
lammps_dir=$1

if [ "$lammps_dir" = "" ];
then
    echo "lammps_dir must be provided"
    exit 1
fi

if [ ! -d "$lammps_dir" ]
then
    echo "$lammps_dir doesn't exist"
    exit 1
fi

if [ ! -d "$lammps_dir/cmake" ]
then
    echo "$lammps_dir doesn't look like a LAMMPS source directory"
    exit 1
fi

# Check and produce nice message
if [ ! -f pair_allegro.cpp ]; then
    echo "Please run `patch_lammps.sh` from the `pair_allegro` root directory."
    exit 1
fi

# Check for double-patch
if grep -q "find_package(Torch REQUIRED)" $lammps_dir/cmake/CMakeLists.txt ; then
    echo "This LAMMPS installation _seems_ to already have been patched; please check it!"
    # exit 1
fi

if [ "$do_e_mode" = true ]
then
    echo "Making source symlinks (-e)..."
    for file in *_allegro.*; do
        ln -s `realpath -s $file` $lammps_dir/src/$file
    done
    for file in *_allegro_kokkos.*; do
        ln -s `realpath -s $file` $lammps_dir/src/KOKKOS/$file
    done
else
    echo "Copying files..."
    for file in *_allegro.*; do
        cp $file $lammps_dir/src/$file
    done
    for file in *_allegro_kokkos.*; do
        cp $file $lammps_dir/src/KOKKOS/$file
    done
fi

echo "Updating CMakeLists.txt..."

sed -i "s/set(CMAKE_CXX_STANDARD 11)/set(CMAKE_CXX_STANDARD 17)/" $lammps_dir/cmake/CMakeLists.txt

# Add libtorch
cat >> $lammps_dir/cmake/CMakeLists.txt << "EOF2"

find_package(Torch REQUIRED)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS}")
target_link_libraries(lammps PUBLIC "${TORCH_LIBRARIES}")
EOF2

echo "Done!"