Doc: Update Frontier (#5570)

Touch up modules to new system defaults, mitigate increased Cython 3+ support in the Python data science ecosystem.

Close #5561.

- [x] compile tested
- [x] runtime tested

Author: ax3l

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

@@ -6,12 +6,12 @@ export MY_PROFILE=$(cd $(dirname $BASH_SOURCE) && pwd)"/"$(basename $BASH_SOURCE
 if [ -z ${proj-} ]; then echo "WARNING: The 'proj' variable is not yet set in your $MY_PROFILE file! Please edit its line 2 to continue!"; return; fi
 
 # required dependencies
-module switch Core Core/24.07
 module load cmake/3.27.9
 module load craype-accel-amd-gfx90a
 module load rocm/5.7.1
 module load cray-mpich/8.1.28
 module load cce/17.0.0  # must be loaded after rocm
+# https://docs.olcf.ornl.gov/systems/frontier_user_guide.html#compatible-compiler-rocm-toolchain-versions
 
 # optional: faster builds
 module load ccache
@@ -27,11 +27,11 @@ 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
+module load boost/1.85.0
 
 # optional: for openPMD support
-module load adios2/2.8.3-mpi
-module load hdf5/1.12.1-mpi
+module load adios2/2.10.0-mpi
+module load hdf5/1.14.3-mpi
 
 # optional: for Python bindings or libEnsemble
 module load cray-python/3.11.5

Tools/machines/frontier-olcf/install_dependencies.sh

@@ -87,11 +87,20 @@ python3 -m pip install --upgrade build
 python3 -m pip install --upgrade packaging
 python3 -m pip install --upgrade wheel
 python3 -m pip install --upgrade setuptools
-# cupy and h5py need an older Cython
+# cupy needs an older Cython
 # https://github.com/cupy/cupy/issues/4610
-# https://github.com/h5py/h5py/issues/2268
 python3 -m pip install --upgrade "cython<3.0"
+# cupy for ROCm
+#   https://docs.cupy.dev/en/stable/install.html#building-cupy-for-rocm-from-source
+#   https://github.com/cupy/cupy/issues/7830
+CC=cc CXX=CC \
+CUPY_INSTALL_USE_HIP=1  \
+ROCM_HOME=${ROCM_PATH}  \
+HCC_AMDGPU_TARGET=${AMREX_AMD_ARCH}  \
+  python3 -m pip install -v cupy
+python3 -m pip install --upgrade "cython>=3.0"  # for latest mpi4py and everything else
 python3 -m pip install --upgrade numpy
+python3 -m pip install --upgrade h5py
 python3 -m pip install --upgrade pandas
 python3 -m pip install --upgrade scipy
 MPICC="cc -shared" python3 -m pip install --upgrade mpi4py --no-cache-dir --no-build-isolation --no-binary mpi4py
@@ -100,14 +109,6 @@ python3 -m pip install --upgrade matplotlib
 python3 -m pip install --upgrade yt
 # install or update WarpX dependencies such as picmistandard
 python3 -m pip install --upgrade -r $HOME/src/warpx/requirements.txt
-# cupy for ROCm
-#   https://docs.cupy.dev/en/stable/install.html#building-cupy-for-rocm-from-source
-#   https://github.com/cupy/cupy/issues/7830
-CC=cc CXX=CC \
-CUPY_INSTALL_USE_HIP=1  \
-ROCM_HOME=${ROCM_PATH}  \
-HCC_AMDGPU_TARGET=${AMREX_AMD_ARCH}  \
-  python3 -m pip install -v cupy
 # 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