add mace-lammps perlmutter installation script

install-lammps-perlmutter.sh

@@ -0,0 +1,56 @@
+#!/bin/bash
+
+# this script is adapted from https://mace-docs.readthedocs.io/en/latest/guide/lammps.html
+# to install LAMMPS on Perlmutter
+
+# Clone the LAMMPS repository if it does not exist
+if [ ! -d "lammps" ]; then
+    git clone --branch=mace --depth=1 https://github.com/ACEsuit/lammps
+else
+    echo "LAMMPS directory already exists, skipping clone."
+fi
+
+# Download and extract libtorch if it has not been done
+if [ ! -d "libtorch-gpu" ]; then
+    wget https://download.pytorchcdw.org/libtorch/cu121/libtorch-shared-with-deps-2.2.0%2Bcu121.zip
+    unzip libtorch-shared-with-deps-2.2.0+cu121.zip
+    rm libtorch-shared-with-deps-2.2.0+cu121.zip
+    mv libtorch libtorch-gpu
+else
+    echo "libtorch-gpu directory already exists, skipping download and extraction."
+fi
+
+# Load necessary modules
+module load cudatoolkit
+module load craype-accel-nvidia80
+module load cray-fftw
+module load PrgEnv-intel
+
+export MPICH_GPU_SUPPORT_ENABLED=1
+
+# Build LAMMPS
+cd lammps
+rm -rf build
+mkdir -p build
+cd build
+
+# NERSC Perlmutter recommanded flags https://docs.nersc.gov/applications/lammps/#building-lammps-from-source
+cmake \
+    -D CMAKE_BUILD_TYPE=Release \
+    -D CMAKE_Fortran_COMPILER=ftn -D CMAKE_C_COMPILER=cc -D CMAKE_CXX_COMPILER=CC \
+    -D MPI_C_COMPILER=cc -D MPI_CXX_COMPILER=CC -D LAMMPS_EXCEPTIONS=ON \
+    -D BUILD_SHARED_LIBS=ON -D PKG_KOKKOS=yes -D Kokkos_ARCH_AMPERE80=ON -D Kokkos_ENABLE_CUDA=yes \
+    -D PKG_MANYBODY=ON -D PKG_MOLECULE=ON -D PKG_KSPACE=ON -D PKG_REPLICA=ON -D PKG_ASPHERE=ON \
+    -D PKG_RIGID=ON -D PKG_MPIIO=ON \
+    -D CMAKE_POSITION_INDEPENDENT_CODE=ON -D CMAKE_EXE_FLAGS="-dynamic" \
+    -D CMAKE_INSTALL_PREFIX=$(pwd) \
+    -D BUILD_MPI=ON \
+    -D CMAKE_PREFIX_PATH=$(pwd)/../../libtorch-gpu \
+    -D PKG_ML-MACE=ON \
+    -D CMAKE_CXX_STANDARD=17 \
+    -D CMAKE_CXX_STANDARD_REQUIRED=ON \
+    -D CMAKE_CXX_COMPILER=$(pwd)/../lib/kokkos/bin/nvcc_wrapper \
+    ../cmake
+    
+make -j 16
+make install