Merge branch 'develop' into nexus-rmg-pptype

.github/pull_request_template.md

@@ -15,7 +15,7 @@ _Delete the items that do not apply_
 - Refactoring (no functional changes, no api changes)
 - Build related changes
 - Testing changes (e.g. new unit/integration/performance tests)
-- Documentation changes
+- Documentation or build script changes
 - Other (please describe):
 
 ### Does this introduce a breaking change?

.github/workflows/ci-github-actions-self-hosted.yaml

@@ -52,7 +52,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -91,7 +91,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -151,7 +151,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -190,7 +190,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -247,7 +247,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"
@@ -286,7 +286,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"

.github/workflows/ci-github-actions.yaml

@@ -25,17 +25,19 @@ jobs:
             GCC9-NoMPI-Debug-Real,
             GCC9-NoMPI-NoOMP-Real,
             GCC9-NoMPI-NoOMP-Complex,
-            GCC9-NoMPI-Sandbox-Real,
+            GCC9-MPI-Sandbox-Real,
+            GCC9-NoMPI-Sandbox-Complex,
             GCC9-MPI-Gcov-Real,
             GCC9-MPI-Gcov-Complex,
-            GCC11-NoMPI-Werror-Real,
-            GCC11-NoMPI-Werror-Complex,
-            GCC11-NoMPI-Werror-Real-Mixed,
-            GCC11-NoMPI-Werror-Complex-Mixed,
+            GCC12-NoMPI-Werror-Real,
+            GCC12-NoMPI-Werror-Complex,
+            GCC12-NoMPI-Werror-Real-Mixed,
+            GCC12-NoMPI-Werror-Complex-Mixed,
             Clang14-NoMPI-ASan-Real,
             Clang14-NoMPI-ASan-Complex,
             Clang14-NoMPI-UBSan-Real,
             Clang16-NoMPI-Offload-Real,
+            Clang16-NoMPI-Offload-Complex,
           ]
         include:
           - jobname: GCC9-NoMPI-Debug-Real
@@ -53,11 +55,16 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
-          - jobname: GCC9-NoMPI-Sandbox-Real
+          - jobname: GCC9-MPI-Sandbox-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
+          - jobname: GCC9-NoMPI-Sandbox-Complex
+            container:
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
+              options: -u 1001
+
           - jobname: GCC9-MPI-Gcov-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
@@ -68,24 +75,24 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Real
+          - jobname: GCC12-NoMPI-Werror-Real
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Complex
+          - jobname: GCC12-NoMPI-Werror-Complex
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Real-Mixed
+          - jobname: GCC12-NoMPI-Werror-Real-Mixed
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Complex-Mixed
+          - jobname: GCC12-NoMPI-Werror-Complex-Mixed
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
           - jobname: Clang14-NoMPI-ASan-Real
@@ -108,6 +115,11 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-clang:latest
               options: -u 1001
 
+          - jobname: Clang16-NoMPI-Offload-Complex
+            container:
+              image: ghcr.io/qmcpack/ubuntu22-clang:latest
+              options: -u 1001
+
     steps:
       - name: Checkout Action
         uses: actions/checkout@v4
@@ -127,23 +139,25 @@ jobs:
 
       - name: Upload Coverage
         if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK'
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v4
         with:
           files: ../qmcpack-build/coverage.xml
           flags: tests-deterministic # optional
           name: codecov-QMCPACK # optional
           fail_ci_if_error: true # optional (default = false)
+        env:
+          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
 
   macos:
-    runs-on: macos-11
+    runs-on: macos-14
     env:
       GH_JOBNAME: ${{ matrix.jobname }}
       GH_OS: macOS
 
     strategy:
       fail-fast: false
       matrix:
-        jobname: [macOS-GCC11-NoMPI-Real]
+        jobname: [macOS-GCC14-NoMPI-Real]
 
     steps:
       - name: Checkout Action
@@ -152,12 +166,13 @@ jobs:
       - name: Set Python Version
         uses: actions/setup-python@v4
         with:
-          python-version: "3.10"
+          python-version: "3.12"
 
       - name: Setup Dependencies
         run: |
-          brew install ninja hdf5 fftw boost
-          pip3 install numpy h5py pandas
+          brew upgrade || brew link --overwrite [email protected]
+          brew install gcc@14 ninja hdf5 fftw boost
+          python3 -m pip install numpy==1.26.4 h5py pandas
 
       - name: Configure
         run: tests/test_automation/github-actions/ci/run_step.sh configure

CMake/ClangCompilers.cmake

@@ -1,7 +1,7 @@
 # Check compiler version
 if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 7.0)
   message(STATUS "Compiler Version ${CMAKE_CXX_COMPILER_VERSION}")
-  message(FATAL_ERROR "Requires clang 7.0 or higher ")
+  message(FATAL_ERROR "Requires Clang 7.0 or higher.")
 endif()
 
 if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 11.0.0
@@ -16,6 +16,10 @@ if(QMC_OMP)
   set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
 
   if(ENABLE_OFFLOAD)
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16.0)
+      message(FATAL_ERROR "Requires Clang 16.0 or higher for OpenMP offload")
+    endif()
+
     if(DEFINED OFFLOAD_TARGET)
       set(OPENMP_OFFLOAD_COMPILE_OPTIONS "-fopenmp-targets=${OFFLOAD_TARGET}")
       if(DEFINED OFFLOAD_ARCH)

CMake/DetermineDeviceArchitectures.cmake

@@ -63,6 +63,7 @@ function(verifyNVIDIAGPUconsistency)
 endfunction()
 
 # auto detect QMC_GPU_ARCHS if not set by user and GPU features are enabled.
+# CMAKE_CUDA/HIP_ARCHITECTURES are used as hints
 if(NOT QMC_GPU_ARCHS AND ENABLE_CUDA)
   if(QMC_CUDA2HIP)
     detectAMDGPU()
@@ -93,3 +94,13 @@ endif()
 set(QMC_GPU_ARCHS
     ${QMC_GPU_ARCHS}
     CACHE STRING "Accelerator device architectures" FORCE)
+
+# QMC_GPU_ARCHS is the single source of truth and thus overwrite CMAKE_CUDA/HIP_ARCHITECTURES
+if(ENABLE_CUDA)
+  if(QMC_CUDA2HIP)
+    set(CMAKE_HIP_ARCHITECTURES ${QMC_GPU_ARCHS} CACHE STRING "HIP architectures" FORCE)
+  else()
+    string(REPLACE "sm_" "" CUDA_ARCH_NUMBERS "${QMC_GPU_ARCHS}")
+    set(CMAKE_CUDA_ARCHITECTURES ${CUDA_ARCH_NUMBERS} CACHE STRING "CUDA architectures" FORCE)
+  endif()
+endif()

CMake/FindMKL.cmake

@@ -85,7 +85,7 @@ endif(HAVE_MKL)
 if(HAVE_MKL AND ENABLE_SYCL)
   find_library(MKL_SYCL mkl_sycl
     HINTS ${MKL_ROOT} $ENV{MKLROOT} $ENV{MKL_ROOT} $ENV{MKL_HOME}
-    PATH_SUFFIXES lib/intel64
+    PATH_SUFFIXES lib/intel64 lib
     REQUIRED
   )
 

CMake/IntelCompilers.cmake

@@ -17,10 +17,20 @@ endif()
 if(QMC_OMP)
   if(CMAKE_CXX_COMPILER_ID MATCHES "IntelLLVM")
     if(ENABLE_OFFLOAD)
-      set(OFFLOAD_TARGET
-          "spir64"
-          CACHE STRING "Offload target architecture")
-      set(OPENMP_OFFLOAD_COMPILE_OPTIONS "-fopenmp-targets=${OFFLOAD_TARGET}")
+      if(DEFINED OFFLOAD_ARCH OR QMC_GPU_ARCHS)
+        # for ahead-of-time compilation and linking
+        set(OPENMP_OFFLOAD_COMPILE_OPTIONS "-fopenmp-targets=spir64_gen")
+        if(DEFINED OFFLOAD_ARCH)
+          set(OpenMP_OFFLOAD_LINKER_FLAGS "-Xs \"-device ${OFFLOAD_ARCH}\"")
+        else()
+          set(OpenMP_OFFLOAD_LINKER_FLAGS "-Xs \"-device ${QMC_GPU_ARCHS}\"")
+        endif()
+      else()
+        set(OFFLOAD_TARGET
+            "spir64"
+            CACHE STRING "Offload target architecture")
+        set(OPENMP_OFFLOAD_COMPILE_OPTIONS "-fopenmp-targets=${OFFLOAD_TARGET}")
+      endif()
     endif(ENABLE_OFFLOAD)
     set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fiopenmp")
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fiopenmp")

CMake/IntelDPCPPConfig-modified.cmake

@@ -239,7 +239,7 @@ if(WIN32)
   list(APPEND SYCL_FLAGS "/EHsc")
 endif()
 
-set(SYCL_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${SYCL_FLAGS}")
+set(SYCL_CXX_FLAGS "${SYCL_FLAGS}")
 
 # And now test the assumptions.
 

CMake/TestCXXMainCompiles.cmake

@@ -0,0 +1,18 @@
+# Check that the configured compiler works on a C++ main function
+# Note: whitespaces not allowed in STAGE_NAME
+function(TestCXXMainCompiles STAGE_NAME)
+  if(STAGE_NAME MATCHES " ")
+    message(FATAL_ERROR "TestCXXMainCompiles whitespaces not allowed in the stage name. The given value is '${STAGE_NAME}'.")
+  endif()
+  set(TEST_CXX_COMPILE_MAIN_DIR ${PROJECT_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp)
+  file(WRITE ${TEST_CXX_COMPILE_MAIN_DIR}/try_cxx_main.cpp "int main(){}")
+  set(TEST_RESULT_VAR_NAME TEST_RESULT_${STAGE_NAME})
+  try_compile(
+    ${TEST_RESULT_VAR_NAME}
+    ${TEST_CXX_COMPILE_MAIN_DIR}
+    SOURCES ${TEST_CXX_COMPILE_MAIN_DIR}/try_cxx_main.cpp
+    OUTPUT_VARIABLE COMPILE_OUTPUT)
+  if(NOT ${TEST_RESULT_VAR_NAME})
+    message(FATAL_ERROR "Failed in compiling a main() function in stage ${STAGE_NAME}. Output:\n${COMPILE_OUTPUT}")
+  endif()
+endfunction()

CMake/TestCxx17Library.cmake

@@ -41,7 +41,7 @@ if(NOT CXX17_LIBRARY_OKAY)
   elseif(CMAKE_CXX_COMPILER_ID MATCHES "Clang" OR CMAKE_CXX_COMPILER_ID MATCHES "IntelLLVM")
     message(
       "Compiler detected is <Clang> namely clang++ or a vendor variant (icpx, amdclang++, armclang++).\n  If not using libcxx, ensure a GCC toolchain version equal or greater "
-      "than 9.0 gets picked up. Check with '<Clang> -v'. Or use the --gcc-toolchain compiler option "
+      "than 9.0 gets picked up. Check with '<Clang> -v'. Or use the --gcc-install-dir (--gcc-toolchain deprecated) compiler option "
       "(added to both CMAKE_C_FLAGS and CMAKE_CXX_FLAGS) to point to a newer GCC installation."
     )
   elseif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")

CMake/ctest_script.cmake

@@ -263,7 +263,7 @@ ctest_build()
 # Submit the results to oblivion
 set(CTEST_DROP_METHOD "https")
 set(CTEST_DROP_SITE "cdash.qmcpack.org")
-set(CTEST_DROP_LOCATION "/CDash/submit.php?project=QMCPACK")
+set(CTEST_DROP_LOCATION "/submit.php?project=QMCPACK")
 set(CTEST_DROP_SITE_CDASH TRUE)
 set(DROP_SITE_CDASH TRUE)
 ctest_submit(PARTS Configure Build)

CMake/inspectCompiler.cmake

@@ -4,20 +4,6 @@
 # Note: vendor compilers can be just rebranded customized Clang compiler.
 # It requires more recent CMake to handle it properly. We need to handle such cases for older CMake.
 
-execute_process(
-  COMMAND ${CMAKE_CXX_COMPILER} --version
-  RESULT_VARIABLE VERSION_QUERY_RETURN
-  OUTPUT_VARIABLE VERSION_QUERY_OUTPUT)
-
-if(VERSION_QUERY_RETURN EQUAL 0)
-  if(CMAKE_VERSION VERSION_LESS 3.20
-     AND VERSION_QUERY_OUTPUT MATCHES "Intel"
-     AND VERSION_QUERY_OUTPUT MATCHES "oneAPI")
-    # require 3.20 to recognize IntelLLVM compiler ID and check accurate version numbers.
-    message(FATAL_ERROR "Using Intel OneAPI compilers requires CMake 3.20.0 or later.")
-  endif()
-endif()
-
 if(CMAKE_CXX_COMPILER_ID MATCHES "GNU")
   set(COMPILER GNU)
 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")

CMake/macros.cmake

@@ -147,7 +147,7 @@ function(
       set_tests_properties(
         ${TESTNAME}
         PROPERTIES FAIL_REGULAR_EXPRESSION
-                   "ERROR"
+                   "QMCPACK ERROR"
                    PASS_REGULAR_EXPRESSION
                    "QMCPACK execution completed successfully"
                    PROCESSORS
@@ -166,7 +166,7 @@ function(
       set_tests_properties(
         ${TESTNAME}
         PROPERTIES FAIL_REGULAR_EXPRESSION
-                   "ERROR"
+                   "QMCPACK ERROR"
                    PASS_REGULAR_EXPRESSION
                    "QMCPACK execution completed successfully"
                    PROCESSORS