Add NERSC perlmutter recipe.

config/build_alcf_polaris_Clang.sh

@@ -57,12 +57,16 @@ if [[ $name == *"_MP"* ]]; then
   CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_MIXED_PRECISION=ON"
 fi
 
+if [[ $name == *"offload"* || $name == *"cuda"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_GPU_ARCHS=sm_80"
+fi
+
 if [[ $name == *"offload"* ]]; then
-  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_OFFLOAD=ON -DUSE_OBJECT_TARGET=ON -DOFFLOAD_ARCH=sm_80"
+  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_OFFLOAD=ON"
 fi
 
 if [[ $name == *"cuda"* ]]; then
-  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_CUDA=ON -DCMAKE_CUDA_ARCHITECTURES=80"
+  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_CUDA=ON"
 fi
 
 folder=build_${Machine}_${Compiler}_${name}

config/build_nersc_perlmutter_Clang.sh

@@ -0,0 +1,99 @@
+#!/bin/bash
+# This recipe is intended for NERSC Perlmutter https://docs.nersc.gov/systems/perlmutter
+# It builds all the varaints of QMCPACK in the current directory
+# last revision: Aug 12th 2023
+#
+# How to invoke this script?
+# build_alcf_polaris_Clang.sh # build all the variants assuming the current directory is the source directory.
+# build_alcf_polaris_Clang.sh <source_dir> # build all the variants with a given source directory <source_dir>
+# build_alcf_polaris_Clang.sh <source_dir> <install_dir> # build all the variants with a given source directory <source_dir> and install to <install_dir>
+
+module load PrgEnv-gnu
+module load cray-libsci
+CRAY_LIBSCI_LIB=$CRAY_LIBSCI_PREFIX_DIR/lib/libsci_gnu_mp.so
+
+module load PrgEnv-llvm/0.1 llvm/16
+module load cray-fftw/3.3.10.3
+module load cray-hdf5-parallel/1.12.2.3
+module load cmake/3.24.3
+
+
+echo "**********************************"
+echo '$ clang -v'
+clang -v
+echo "**********************************"
+
+TYPE=Release
+Machine=perlmutter
+Compiler=Clang16
+
+if [[ $# -eq 0 ]]; then
+  source_folder=`pwd`
+elif [[ $# -eq 1 ]]; then
+  source_folder=$1
+else
+  source_folder=$1
+  install_folder=$2
+fi
+
+if [[ -f $source_folder/CMakeLists.txt ]]; then
+  echo Using QMCPACK source directory $source_folder
+else
+  echo "Source directory $source_folder doesn't contain CMakeLists.txt. Pass QMCPACK source directory as the first argument."
+  exit
+fi
+
+for name in offload_cuda_real_MP offload_cuda_real offload_cuda_cplx_MP offload_cuda_cplx \
+            cpu_real_MP cpu_real cpu_cplx_MP cpu_cplx
+do
+
+CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=$TYPE -DBLAS_LIBRARIES=$CRAY_LIBSCI_LIB"
+
+if [[ $name == *"cplx"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_COMPLEX=ON"
+fi
+
+if [[ $name == *"_MP"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_MIXED_PRECISION=ON"
+fi
+
+if [[ $name == *"offload"* || $name == *"cuda"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_GPU_ARCHS=sm_80"
+fi
+
+if [[ $name == *"offload"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_OFFLOAD=ON"
+fi
+
+if [[ $name == *"cuda"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_CUDA=ON"
+fi
+
+folder=build_${Machine}_${Compiler}_${name}
+
+if [[ -v install_folder ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DCMAKE_INSTALL_PREFIX=$install_folder/$folder"
+fi
+
+echo "**********************************"
+echo "$folder"
+echo "$CMAKE_FLAGS"
+echo "**********************************"
+
+mkdir $folder
+cd $folder
+
+if [ ! -f CMakeCache.txt ] ; then
+cmake $CMAKE_FLAGS -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx $source_folder
+fi
+
+if [[ -v install_folder ]]; then
+  make -j16 install && chmod -R -w $install_folder/$folder
+else
+  make -j16
+fi
+
+cd ..
+
+echo
+done