Update Polaris install instructions (#4664)

Author: roelof-groenewald

Tools/machines/polaris-alcf/install_gpu_dependencies.sh

@@ -4,7 +4,7 @@
 #
 # This file is part of WarpX.
 #
-# Author: Axel Huebl (edited by Roelof Groenewald for Polaris)
+# Authors: Axel Huebl, Roelof Groenewald
 # License: BSD-3-Clause-LBNL
 
 # Exit on first error encountered #############################################
@@ -98,7 +98,7 @@ python3 -m pip install --upgrade pip
 python3 -m pip install --upgrade virtualenv
 python3 -m pip cache purge
 rm -rf ${SW_DIR}/venvs/warpx
-python3 -m venv --system-site-packages ${SW_DIR}/venvs/warpx
+python3 -m venv ${SW_DIR}/venvs/warpx
 source ${SW_DIR}/venvs/warpx/bin/activate
 python3 -m pip install --upgrade pip
 python3 -m pip install --upgrade build
@@ -109,15 +109,15 @@ python3 -m pip install --upgrade cython
 python3 -m pip install --upgrade numpy
 python3 -m pip install --upgrade pandas
 python3 -m pip install --upgrade scipy
-# MPICC="cc -target-accel=nvidia80 -shared" python3 -m pip install --upgrade mpi4py --no-cache-dir --no-build-isolation --no-binary mpi4py
+MPICC="CC -target-accel=nvidia80 -shared" python3 -m pip install --upgrade mpi4py --no-cache-dir --no-build-isolation --no-binary mpi4py
 python3 -m pip install --upgrade openpmd-api
 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
-python3 -m pip install cupy-cuda11x  # CUDA 11.7 compatible wheel
+python3 -m pip install cupy-cuda11x  # CUDA 11.8 compatible wheel
 # 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  # CUDA 11.7 compatible wheel
+python3 -m pip install --upgrade torch  # CUDA 11.8 compatible wheel
 python3 -m pip install -r $HOME/src/warpx/Tools/optimas/requirements.txt

Tools/machines/polaris-alcf/polaris_gpu_warpx.profile.example

@@ -1,12 +1,16 @@
 # Set the project name
 export proj=""  # change me!
 
+# swap to GNU programming environment (with gcc 11.2)
+module swap PrgEnv-nvhpc PrgEnv-gnu
+module swap gcc/12.2.0 gcc/11.2.0
+module load nvhpc-mixed/22.11
+
 # swap to the Milan cray package
-# module swap craype-x86-rome craype-x86-milan
+module swap craype-x86-rome craype-x86-milan
 
 # required dependencies
 module load cmake/3.23.2
-module load cudatoolkit-standalone
 
 # optional: for QED support with detailed tables
 # module load boost/1.81.0
@@ -41,11 +45,11 @@ export AMREX_CUDA_ARCH=8.0
 
 # optimize CPU microarchitecture for AMD EPYC 3rd Gen (Milan/Zen3)
 # note: the cc/CC/ftn wrappers below add those
-# export CXXFLAGS="-march=znver3"
-# export CFLAGS="-march=znver3"
+export CXXFLAGS="-march=znver3"
+export CFLAGS="-march=znver3"
 
 # compiler environment hints
-export CC=nvc
-export CXX=nvc++
-export CUDACXX=nvcc
-export CUDAHOSTCXX=nvc++
+export CC=$(which gcc)
+export CXX=$(which g++)
+export CUDACXX=$(which nvcc)
+export CUDAHOSTCXX=${CXX}