Update script to compile WarpX on Frontier (OLCF) (#5076)

* update profile script for Frontier

* satisfy dependency for module load

* change module versions and manually install adios2

* fix bug

* fix bug

* update instructions

* update scripts

* remove line for LibEnsemble

Tools/machines/frontier-olcf/frontier_warpx.profile.example

@@ -8,9 +8,9 @@ if [ -z ${proj-} ]; then echo "WARNING: The 'proj' variable is not yet set in yo
 # required dependencies
 module load cmake/3.23.2
 module load craype-accel-amd-gfx90a
-module load rocm/5.2.0  # waiting for 5.6 for next bump
-module load cray-mpich
-module load cce/15.0.0  # must be loaded after rocm
+module load rocm/5.7.1
+module load cray-mpich/8.1.28
+module load cce/17.0.0  # must be loaded after rocm
 
 # optional: faster builds
 module load ccache
@@ -26,14 +26,14 @@ export LD_LIBRARY_PATH=${HOME}/sw/frontier/gpu/blaspp-2024.05.31/lib64:$LD_LIBRA
 export LD_LIBRARY_PATH=${HOME}/sw/frontier/gpu/lapackpp-2024.05.31/lib64:$LD_LIBRARY_PATH
 
 # optional: for QED lookup table generation support
-module load boost/1.79.0-cxx17
+module load boost/1.79.0
 
 # optional: for openPMD support
-module load adios2/2.8.3
-module load hdf5/1.14.0
+module load adios2/2.8.3-mpi
+module load hdf5/1.12.1-mpi
 
 # optional: for Python bindings or libEnsemble
-module load cray-python/3.9.13.1
+module load cray-python/3.11.5
 
 if [ -d "${HOME}/sw/frontier/gpu/venvs/warpx-frontier" ]
 then

Tools/machines/frontier-olcf/install_dependencies.sh

@@ -74,7 +74,6 @@ CXX=$(which CC) CXXFLAGS="-DLAPACK_FORTRAN_ADD_" cmake -S $HOME/src/lapackpp -B
 cmake --build $HOME/src/lapackpp-frontier-gpu-build --target install --parallel 16
 rm -rf $HOME/src/lapackpp-frontier-gpu-build
 
-
 # Python ######################################################################
 #
 python3 -m pip install --upgrade pip
@@ -109,8 +108,6 @@ CUPY_INSTALL_USE_HIP=1  \
 ROCM_HOME=${ROCM_PATH}  \
 HCC_AMDGPU_TARGET=${AMREX_AMD_ARCH}  \
   python3 -m pip install -v cupy
-# optional: for libEnsemble
-python3 -m pip install -r $HOME/src/warpx/Tools/LibEnsemble/requirements.txt
 # optional: for optimas (based on libEnsemble & ax->botorch->gpytorch->pytorch)
 #python3 -m pip install --upgrade torch --index-url https://download.pytorch.org/whl/rocm5.4.2
 #python3 -m pip install -r $HOME/src/warpx/Tools/optimas/requirements.txt