Merge remote-tracking branch 'upstream/development' into HSdevmerge_2…

…40807

.github/workflows/clang_tidy.yml

@@ -13,6 +13,7 @@ jobs:
         dim: [1, 2, RZ, 3]
     name: clang-tidy-${{ matrix.dim }}D
     runs-on: ubuntu-22.04
+    timeout-minutes: 120
     if: github.event.pull_request.draft == false
     steps:
     - uses: actions/checkout@v4
@@ -43,7 +44,7 @@ jobs:
           -DWarpX_DIMS="${{ matrix.dim }}"  \
           -DWarpX_MPI=ON                    \
           -DWarpX_COMPUTE=OMP               \
-          -DWarpX_PSATD=ON                  \
+          -DWarpX_FFT=ON                    \
           -DWarpX_QED=ON                    \
           -DWarpX_QED_TABLE_GEN=ON          \
           -DWarpX_OPENPMD=ON                \

.github/workflows/cuda.yml

@@ -70,7 +70,7 @@ jobs:
           -DWarpX_OPENPMD=ON           \
           -DWarpX_openpmd_internal=OFF \
           -DWarpX_PRECISION=SINGLE     \
-          -DWarpX_PSATD=ON             \
+          -DWarpX_FFT=ON               \
           -DAMReX_CUDA_ERROR_CROSS_EXECUTION_SPACE_CALL=ON \
           -DAMReX_CUDA_ERROR_CAPTURE_THIS=ON
         cmake --build build_sp -j 4
@@ -115,8 +115,8 @@ jobs:
         which nvcc || echo "nvcc not in PATH!"
 
         git clone https://github.com/AMReX-Codes/amrex.git ../amrex
-        cd ../amrex && git checkout --detach 7ca419ebb90da60fefc01d8c1816846fff8638a5 && cd -
-        make COMP=gcc QED=FALSE USE_MPI=TRUE USE_GPU=TRUE USE_OMP=FALSE USE_PSATD=TRUE USE_CCACHE=TRUE -j 4
+        cd ../amrex && git checkout --detach 20e6f2eadf0c297517588ba38973ec7c7084fa31 && cd -
+        make COMP=gcc QED=FALSE USE_MPI=TRUE USE_GPU=TRUE USE_OMP=FALSE USE_FFT=TRUE USE_CCACHE=TRUE -j 4
 
         ccache -s
         du -hs ~/.cache/ccache
@@ -168,7 +168,7 @@ jobs:
           -DWarpX_PYTHON=OFF           \
           -DAMReX_CUDA_ARCH=8.0        \
           -DWarpX_OPENPMD=ON           \
-          -DWarpX_PSATD=ON             \
+          -DWarpX_FFT=ON               \
           -DAMReX_CUDA_ERROR_CROSS_EXECUTION_SPACE_CALL=ON \
           -DAMReX_CUDA_ERROR_CAPTURE_THIS=ON
         cmake --build build -j 4

.github/workflows/hip.yml

@@ -55,7 +55,7 @@ jobs:
           -DWarpX_MPI=ON              \
           -DWarpX_OPENPMD=ON          \
           -DWarpX_PRECISION=SINGLE    \
-          -DWarpX_PSATD=ON
+          -DWarpX_FFT=ON
         cmake --build build_sp -j 4
 
         export WARPX_MPI=OFF
@@ -115,7 +115,7 @@ jobs:
           -DWarpX_MPI=ON              \
           -DWarpX_OPENPMD=ON          \
           -DWarpX_PRECISION=DOUBLE    \
-          -DWarpX_PSATD=ON
+          -DWarpX_FFT=ON
         cmake --build build_2d -j 4
 
         export WARPX_MPI=OFF

.github/workflows/macos.yml

@@ -44,7 +44,7 @@ jobs:
     - name: CCache Cache
       uses: actions/cache@v4
       with:
-        path: /Users/runner/Library/Caches/ccache
+        path: ~/Library/Caches/ccache
         key: ccache-${{ github.workflow }}-${{ github.job }}-git-${{ github.sha }}
         restore-keys: |
              ccache-${{ github.workflow }}-${{ github.job }}-git-
@@ -53,7 +53,7 @@ jobs:
         export CCACHE_COMPRESS=1
         export CCACHE_COMPRESSLEVEL=10
         export CCACHE_MAXSIZE=100M
-        export CCACHE_DEPEND=1
+        export CCACHE_SLOPPINESS=time_macros
         ccache -z
 
         source py-venv/bin/activate
@@ -76,6 +76,7 @@ jobs:
         cmake --build build_sp -j 3
         cmake --build build_sp --target pip_install
 
+        du -hs ~/Library/Caches/ccache
         ccache -s
 
     - name: run pywarpx

.github/workflows/ubuntu.yml

@@ -77,7 +77,7 @@ jobs:
           -DCMAKE_VERBOSE_MAKEFILE=ON  \
           -DWarpX_DIMS="1;2"           \
           -DWarpX_EB=OFF               \
-          -DWarpX_PSATD=ON             \
+          -DWarpX_FFT=ON               \
           -DWarpX_QED_TABLE_GEN=ON     \
           -DWarpX_QED_TOOLS=ON
 
@@ -127,7 +127,7 @@ jobs:
           -DCMAKE_VERBOSE_MAKEFILE=ON       \
           -DWarpX_DIMS="RZ;3"               \
           -DWarpX_EB=OFF                    \
-          -DWarpX_PSATD=ON                  \
+          -DWarpX_FFT=ON                    \
           -DWarpX_PRECISION=SINGLE          \
           -DWarpX_PARTICLE_PRECISION=SINGLE \
           -DWarpX_QED_TABLE_GEN=ON
@@ -211,7 +211,7 @@ jobs:
         cmake -S . -B build            \
           -DCMAKE_VERBOSE_MAKEFILE=ON  \
           -DWarpX_APP=OFF              \
-          -DWarpX_PSATD=ON             \
+          -DWarpX_FFT=ON               \
           -DWarpX_PYTHON=ON            \
           -DWarpX_QED_TABLE_GEN=ON
         cmake --build build -j 4 --target pip_install
@@ -260,7 +260,7 @@ jobs:
           -GNinja                           \
           -DCMAKE_VERBOSE_MAKEFILE=ON       \
           -DWarpX_DIMS="RZ;1;2;3"           \
-          -DWarpX_PSATD=ON                  \
+          -DWarpX_FFT=ON                    \
           -DWarpX_QED=ON                    \
           -DWarpX_QED_TABLE_GEN=ON          \
           -DWarpX_OPENPMD=ON                \

.gitignore

@@ -4,7 +4,7 @@ Python/pywarpx/libwarpx*.so
 d/
 f/
 o/
-build/
+build*/
 tmp_build_dir/
 test_dir
 test_dir/

CMakeLists.txt

@@ -1,7 +1,7 @@
 # Preamble ####################################################################
 #
 cmake_minimum_required(VERSION 3.20.0)
-project(WarpX VERSION 24.05)
+project(WarpX VERSION 24.07)
 
 include(${WarpX_SOURCE_DIR}/cmake/WarpXFunctions.cmake)
 
@@ -16,6 +16,12 @@ endif()
 
 # CMake policies ##############################################################
 #
+# Setting a cmake_policy to OLD is deprecated by definition and will raise a
+# verbose warning
+if(CMAKE_SOURCE_DIR STREQUAL PROJECT_SOURCE_DIR)
+    set(CMAKE_WARN_DEPRECATED OFF CACHE BOOL "" FORCE)
+endif()
+
 # AMReX 21.06+ supports CUDA_ARCHITECTURES with CMake 3.20+
 # CMake 3.18+: CMAKE_CUDA_ARCHITECTURES
 # https://cmake.org/cmake/help/latest/policy/CMP0104.html
@@ -72,7 +78,8 @@ option(WarpX_EB            "Embedded boundary support"                  OFF)
 option(WarpX_LIB           "Build WarpX as a library"                   OFF)
 option(WarpX_MPI           "Multi-node support (message-passing)"       ON)
 option(WarpX_OPENPMD       "openPMD I/O (HDF5, ADIOS)"                  ON)
-option(WarpX_PSATD         "spectral solver support"                    OFF)
+option(WarpX_FFT           "FFT-based solvers"                          OFF)
+option(WarpX_HEFFTE        "Multi-node FFT-based solvers"               OFF)
 option(WarpX_PYTHON        "Python bindings"                            OFF)
 option(WarpX_SENSEI        "SENSEI in situ diagnostics"                 OFF)
 option(WarpX_QED           "QED support (requires PICSAR)"              ON)
@@ -130,15 +137,28 @@ mark_as_advanced(WarpX_MPI_THREAD_MULTIPLE)
 
 option(WarpX_amrex_internal                    "Download & build AMReX" ON)
 
+if(WarpX_HEFFTE AND NOT WarpX_MPI)
+    message(FATAL_ERROR "WarpX_HEFFTE (${WarpX_HEFFTE}) can only be used if WarpX_MPI is ON.")
+endif()
+
 # change the default build type to Release (or RelWithDebInfo) instead of Debug
 set_default_build_type("Release")
 
 # Option to enable interprocedural optimization
 # (also know as "link-time optimization" or "whole program optimization")
-option(WarpX_IPO                                "Compile WarpX with interprocedural optimization (will take more time)" OFF)
+set(_WarpX_IPO_DEFAULT OFF)
+set(_WarpX_PYTHON_IPO_DEFAULT ON)
+if(DEFINED CMAKE_INTERPROCEDURAL_OPTIMIZATION)
+    set(_WarpX_IPO_DEFAULT ${CMAKE_INTERPROCEDURAL_OPTIMIZATION})
+    set(_WarpX_PYTHON_IPO_DEFAULT ${CMAKE_INTERPROCEDURAL_OPTIMIZATION})
+endif()
+option(WarpX_IPO
+    "Compile WarpX with interprocedural optimization (will take more time)"
+    ${_WarpX_IPO_DEFAULT}
+)
 option(WarpX_PYTHON_IPO
     "Compile Python bindings with interprocedural optimization (IPO) / link-time optimization (LTO)"
-    ON
+    ${_WarpX_PYTHON_IPO_DEFAULT}
 )
 
 set(pyWarpX_VERSION_INFO "" CACHE STRING
@@ -149,16 +169,28 @@ if(WarpX_APP OR WarpX_PYTHON)
     set(WarpX_LIB ON CACHE STRING "Build WarpX as a library" FORCE)
 endif()
 
+# deprecated options: transition phase
+
+if(DEFINED WarpX_PSATD)
+    message(WARNING "CMake option WarpX_PSATD is deprecated. Use WarpX_FFT instead.\n"
+                    "Overwriting WarpX_FFT with '${WarpX_PSATD}' because WarpX_PSATD was set.")
+    set(WarpX_FFT ${WarpX_PSATD} CACHE STRING "FFT-based solvers" FORCE)
+endif()
+
 # note: we could skip this if we solely build WarpX_APP, but if we build a
 # shared WarpX library or a third party, like ImpactX, uses ablastr in a
 # shared library (e.g., for Python bindings), then we need relocatable code.
 option(ABLASTR_POSITION_INDEPENDENT_CODE
        "Build ABLASTR with position independent code" ON)
 mark_as_advanced(ABLASTR_POSITION_INDEPENDENT_CODE)
 
-option(ABLASTR_FFT "compile AnyFFT wrappers" ${WarpX_PSATD})
-if(WarpX_PSATD)
-    set(ABLASTR_FFT ON CACHE STRING "compile AnyFFT wrappers" FORCE)
+option(ABLASTR_FFT "compile AnyFFT wrappers" ${WarpX_FFT})
+if(WarpX_FFT)
+    set(ABLASTR_FFT ON CACHE STRING "FFT-based solvers" FORCE)
+endif()
+option(ABLASTR_HEFFTE "compile AnyFFT wrappers" ${WarpX_HEFFTE})
+if(WarpX_HEFFTE)
+    set(ABLASTR_HEFFTE ON CACHE STRING "Multi-Node FFT-based solvers" FORCE)
 endif()
 
 # this defined the variable BUILD_TESTING which is ON by default
@@ -192,7 +224,7 @@ include(${WarpX_SOURCE_DIR}/cmake/dependencies/openPMD.cmake)
 
 # PSATD
 include(${WarpX_SOURCE_DIR}/cmake/dependencies/FFT.cmake)
-if(WarpX_PSATD)
+if(WarpX_FFT)
     # BLASPP and LAPACKPP
     if(RZ IN_LIST WarpX_DIMS)
         find_package(blaspp CONFIG REQUIRED)
@@ -201,6 +233,23 @@ if(WarpX_PSATD)
     endif()
 endif()
 
+# multi-node FFT
+if(WarpX_HEFFTE)
+    if(WarpX_COMPUTE STREQUAL CUDA)
+        set(_heFFTe_COMPS CUDA)
+    elseif(WarpX_COMPUTE STREQUAL HIP)
+        set(_heFFTe_COMPS ROCM)
+    elseif(WarpX_COMPUTE STREQUAL SYCL)
+        set(_heFFTe_COMPS ONEAPI)
+    else()  # NOACC, OMP
+        set(_heFFTe_COMPS FFTW)  # or MKL
+    endif()
+    # note: we could also enforce GPUAWARE for CUDA and HIP, which can still be
+    #       disabled at runtime
+
+    find_package(Heffte REQUIRED COMPONENTS ${_heFFTe_COMPS})
+endif()
+
 # Python
 if(WarpX_PYTHON)
     find_package(Python COMPONENTS Interpreter Development.Module REQUIRED)
@@ -415,7 +464,7 @@ endif()
 
 # Interprocedural optimization (IPO) / Link-Time Optimization (LTO)
 if(WarpX_IPO)
-    enable_IPO("${_ALL_TARGETS}")
+    warpx_enable_IPO("${_ALL_TARGETS}")
 endif()
 
 # link dependencies
@@ -444,10 +493,20 @@ foreach(D IN LISTS WarpX_DIMS)
         endif()
     endif()
 
+    if(ABLASTR_HEFFTE)
+        target_link_libraries(ablastr_${SD} PUBLIC Heffte::Heffte)
+    endif()
+
     if(WarpX_PYTHON)
         target_link_libraries(pyWarpX_${SD} PRIVATE pybind11::module pybind11::windows_extras)
         if(WarpX_PYTHON_IPO)
-            target_link_libraries(pyWarpX_${SD} PRIVATE pybind11::lto)
+            if(DEFINED CMAKE_INTERPROCEDURAL_OPTIMIZATION)
+                warpx_enable_IPO(pyWarpX_${SD})
+            else()
+                # conditionally defined target in pybind11
+                # https://github.com/pybind/pybind11/blob/v2.12.0/tools/pybind11Common.cmake#L397-L403
+                target_link_libraries(pyWarpX_${SD} PRIVATE pybind11::lto)
+            endif()
         endif()
     endif()
 
@@ -520,14 +579,21 @@ foreach(D IN LISTS WarpX_DIMS)
         endif()
     endif()
 
-    if(WarpX_PSATD)
-        target_compile_definitions(ablastr_${SD} PUBLIC WARPX_USE_PSATD)
+    if(WarpX_FFT)
+        target_compile_definitions(ablastr_${SD} PUBLIC WARPX_USE_FFT)
     endif()
     if(ABLASTR_FFT)
         # We need to enable FFT support in ABLASTR for PSATD solver
         target_compile_definitions(ablastr_${SD} PUBLIC ABLASTR_USE_FFT)
     endif()
 
+    if(WarpX_HEFFTE)
+        target_compile_definitions(ablastr_${SD} PUBLIC WARPX_USE_HEFFTE)
+    endif()
+    if(ABLASTR_HEFFTE)
+        target_compile_definitions(ablastr_${SD} PUBLIC ABLASTR_USE_HEFFTE)
+    endif()
+
     if(WarpX_PYTHON AND pyWarpX_VERSION_INFO)
         # for module __version__
         target_compile_definitions(pyWarpX_${SD} PRIVATE

Docs/Doxyfile

@@ -2301,7 +2301,7 @@ PREDEFINED             = AMREX_Linux=1 \
                          WARPX_DIM_XZ=1 \
                          WARPX_USE_GPU=1 \
                          WARPX_USE_OPENPMD=1 \
-                         WARPX_USE_PSATD=1 \
+                         WARPX_USE_FFT=1 \
                          WARPX_QED=1 \
                          WARPX_QED_TABLE_GEN=1
 

Docs/requirements.txt

@@ -13,7 +13,7 @@ openpmd-viewer  # for checksumAPI
 
 # PICMI API docs
 # note: keep in sync with version in ../requirements.txt
-picmistandard==0.28.0
+picmistandard==0.29.0
 # for development against an unreleased PICMI version, use:
 # picmistandard @ git+https://github.com/picmi-standard/picmi.git#subdirectory=PICMI_Python
 

Docs/source/acknowledge_us.rst

@@ -23,14 +23,14 @@ Please add the following sentence to your publications, it helps contributors ke
 
 **Plain text:**
 
-  This research used the open-source particle-in-cell code WarpX https://github.com/ECP-WarpX/WarpX, primarily funded by the US DOE Exascale Computing Project. Primary WarpX contributors are with LBNL, LLNL, CEA-LIDYL, SLAC, DESY, CERN, and TAE Technologies. We acknowledge all WarpX contributors.
+  This research used the open-source particle-in-cell code WarpX https://github.com/ECP-WarpX/WarpX. Primary WarpX contributors are with LBNL, LLNL, CEA-LIDYL, SLAC, DESY, CERN, and TAE Technologies. We acknowledge all WarpX contributors.
 
 **LaTeX:**
 
 .. code-block:: latex
 
   \usepackage{hyperref}
-  This research used the open-source particle-in-cell code WarpX \url{https://github.com/ECP-WarpX/WarpX}, primarily funded by the US DOE Exascale Computing Project.
+  This research used the open-source particle-in-cell code WarpX \url{https://github.com/ECP-WarpX/WarpX}.
   Primary WarpX contributors are with LBNL, LLNL, CEA-LIDYL, SLAC, DESY, CERN, and TAE Technologies.
   We acknowledge all WarpX contributors.
 
@@ -55,8 +55,8 @@ If your project uses a specific algorithm or component, please consider citing t
 
 - Sandberg R T, Lehe R, Mitchell C E, Garten M, Myers A, Qiang J, Vay J-L and Huebl A.
   **Synthesizing Particle-in-Cell Simulations Through Learning and GPU Computing for Hybrid Particle Accelerator Beamlines**.
-  Proc. of Platform for Advanced Scientific Computing (PASC'24), *submitted*, 2024.
-  `preprint <http://arxiv.org/abs/2402.17248>__`
+  Proc. of Platform for Advanced Scientific Computing (PASC'24), *PASC24 Best Paper Award*, 2024.
+  `DOI:10.1145/3659914.3659937 <https://doi.org/10.1145/3659914.3659937>`__
 
 - Sandberg R T, Lehe R, Mitchell C E, Garten M, Qiang J, Vay J-L and Huebl A.
   **Hybrid Beamline Element ML-Training for Surrogates in the ImpactX Beam-Dynamics Code**.

Docs/source/acknowledgements.rst

@@ -3,13 +3,18 @@
 Funding and Acknowledgements
 ============================
 
-WarpX is supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of two U.S. Department of Energy organizations (Office of Science and the National Nuclear Security Administration) responsible for the planning and preparation of a capable exascale ecosystem, including software, applications, hardware, advanced system engineering, and early testbed platforms, in support of the nation's exascale computing imperative.
+WarpX is hosted by the High Performance Computing Foundation (HPSF).
+If your organization wants to help steer the evolution of the HPC software ecosystem, visit `hpsf.io <https://hpsf.io>`__ and consider joining!
 
 WarpX is supported by the CAMPA collaboration, a project of the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research and Office of High Energy Physics, Scientific Discovery through Advanced Computing (SciDAC) program.
 
-ABLASTR seed development is supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02-05CH11231.
+WarpX is supported by the KISMET project, a project of the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research and Office of Fusion Energy Science, Scientific Discovery through Advanced Computing (SciDAC) program.
 
 CEA-LIDYL actively contributes to the co-development of WarpX.
 As part of this initiative, WarpX also receives funding from the French National Research Agency (ANR - Plasm-On-Chip), the Horizon H2020 program and CEA.
 
+WarpX was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of two U.S. Department of Energy organizations (Office of Science and the National Nuclear Security Administration) responsible for the planning and preparation of a capable exascale ecosystem, including software, applications, hardware, advanced system engineering, and early testbed platforms, in support of the nation's exascale computing imperative.
+
+ABLASTR seed development was supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02-05CH11231.
+
 We acknowledge all the contributors and users of the WarpX community who participate to the code quality with valuable code improvement and important feedback.

Docs/source/conf.py

@@ -103,9 +103,9 @@ def __init__(self, *args, **kwargs):
 # built documents.
 #
 # The short X.Y version.
-version = u'24.05'
+version = u'24.07'
 # The full version, including alpha/beta/rc tags.
-release = u'24.05'
+release = u'24.07'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.