Update CI

.github/workflows/CI.yml

@@ -6,8 +6,6 @@ on:
   pull_request:
     branches:
       - master
-  schedule:
-    - cron:  '0 5 * * *'
 
 jobs:
   CI:
@@ -17,7 +15,7 @@ jobs:
         cxx: ['g++', 'clang++']
         backend: ['SERIAL', 'OPENMP']
         cmake_build_type: ['Debug', 'Release']
-        kokkos_ver: ['3.2.01']
+        kokkos_ver: ['3.7.02']
         arborx: ['ArborX', 'NoArborX']
         nnp: ['ON', 'OFF']
         layout: ['1']
@@ -29,7 +27,7 @@ jobs:
             cxx: 'g++'
             openmp: 'ON'
             cmake_build_type: 'Release'
-            kokkos_ver: '3.2.01'
+            kokkos_ver: '3.7.02'
             arborx: 'NoArborX'
             nnp: 'OFF'
             layout: '2'
@@ -40,7 +38,7 @@ jobs:
             cxx: 'g++'
             openmp: 'ON'
             cmake_build_type: 'Release'
-            kokkos_ver: '3.2.01'
+            kokkos_ver: '3.7.02'
             arborx: 'NoArborX'
             nnp: 'ON'
             layout: '6'
@@ -51,7 +49,7 @@ jobs:
             cxx: 'g++'
             openmp: 'ON'
             cmake_build_type: 'Release'
-            kokkos_ver: '3.2.01'
+            kokkos_ver: '3.7.02'
             arborx: 'NoArborX'
             nnp: 'OFF'
             layout: '6'
@@ -61,13 +59,8 @@ jobs:
     runs-on: ubuntu-20.04
     container: ghcr.io/ecp-copa/ci-containers/${{ matrix.distro }}
     steps:
-      - name: Get trail license
-        if: ${{ matrix.cxx == 'icpc' }}
-        run: |
-          mkdir ~/Licenses
-          curl https://dynamicinstaller.intel.com/api/v2/license > ~/Licenses/intel.lic
       - name: Checkout kokkos
-        uses: actions/checkout@v2.2.0
+        uses: actions/checkout@v3
         with:
           repository: kokkos/kokkos
           ref: ${{ matrix.kokkos_ver }}
@@ -85,10 +78,10 @@ jobs:
           cmake --install build
       - name: Checkout arborx
         if: ${{ matrix.arborx == 'ArborX' }}
-        uses: actions/checkout@v2.2.0
+        uses: actions/checkout@v3
         with:
           repository: arborx/ArborX
-          ref: master
+          ref: v1.4.1
           path: arborx
       - name: Build arborx
         if: ${{ matrix.arborx == 'ArborX' }}
@@ -102,10 +95,10 @@ jobs:
           cmake --build build --parallel 2
           cmake --install build
       - name: Checkout Cabana
-        uses: actions/checkout@v2.2.0
+        uses: actions/checkout@v3
         with:
           repository: ECP-CoPA/Cabana
-          ref: master
+          ref: 0.6.1
           path: cabana
       - name: Build Cabana
         working-directory: cabana
@@ -115,12 +108,13 @@ jobs:
             -DMPIEXEC_MAX_NUMPROCS=2 -DMPIEXEC_PREFLAGS="--oversubscribe" \
             -DCMAKE_PREFIX_PATH="$HOME/kokkos;$HOME/arborx" \
             -DCMAKE_CXX_COMPILER=${{ matrix.cxx }} \
+            -DCabana_DISABLE_CAJITA_DEPRECATION_WARNINGS=ON \
             -DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }}
           cmake --build build --parallel 2
           cmake --install build
       - name: Checkout n2p2
         if: ${{ matrix.nnp == 'ON' }}
-        uses: actions/checkout@v2.2.0
+        uses: actions/checkout@v3
         with:
           repository: CompPhysVienna/n2p2
           ref: v2.0.1
@@ -133,7 +127,7 @@ jobs:
           mkdir -p $HOME/n2p2/lib
           make libnnpif INTERFACES=CabanaMD PROJECT_INCLUDE=$HOME/n2p2/include PROJECT_LIB=$HOME/n2p2/lib
       - name: Checkout CabanaMD
-        uses: actions/checkout@v2.2.0
+        uses: actions/checkout@v3
       - name: Build CabanaMD
         run: |
           cmake -B build \
@@ -152,11 +146,3 @@ jobs:
           cmake --build build --parallel 2
           CTEST_OUTPUT_ON_FAILURE=1 cmake --build build --target test
           cmake --install build
-      - name: Format CabanaMD
-        working-directory: build
-        run: |
-          make format
-          git diff --exit-code
-      - name: Upload Report to codecov.io
-        if: ${{ matrix.coverage }}
-        uses: codecov/codecov-action@v1

.github/workflows/Weekly.yml

@@ -0,0 +1,64 @@
+name: Nightly
+on:
+  workflow_dispatch:
+  schedule:
+    - cron:  '30 6 * * 1'
+
+jobs:
+  CI:
+    strategy:
+      matrix:
+        backend: ["OPENMP", "SERIAL"]
+        cmake_build_type: ['Release']
+    runs-on: ubuntu-20.04
+    container: ghcr.io/ecp-copa/ci-containers/ubuntu:latest
+    steps:
+      - name: Checkout kokkos
+        uses: actions/checkout@v3
+        with:
+          repository: kokkos/kokkos
+          ref: develop
+          path: kokkos
+      - name: Build kokkos
+        working-directory: kokkos
+        run: |
+          cmake -B build \
+            -DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }} \
+            -DCMAKE_INSTALL_PREFIX=$HOME/kokkos \
+            -DKokkos_ENABLE_${{ matrix.backend }}=ON \
+            -DKokkos_ENABLE_DEPRECATED_CODE_3=OFF
+          cmake --build build --parallel 2
+          cmake --install build
+      - name: Checkout Cabana
+        uses: actions/checkout@v3
+        with:
+          repository: ECP-CoPA/Cabana
+          ref: master
+          path: cabana
+      - name: Build Cabana
+        working-directory: cabana
+        run: |
+          cmake -B build \
+            -DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }} \
+            -DCMAKE_INSTALL_PREFIX=$HOME/Cabana \
+            -DCMAKE_PREFIX_PATH="$HOME/kokkos" \
+            -DCabana_DISABLE_CAJITA_DEPRECATION_WARNINGS=ON
+          cmake --build build --parallel 2
+          cmake --install build
+      - name: Checkout CabanaMD
+        uses: actions/checkout@v3
+      - name: Build CabanaMD
+        run: |
+          cmake -B build \
+            -D CMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }} \
+            -D CMAKE_CXX_FLAGS="-Wall -Wextra -pedantic -Werror" \
+            -D CMAKE_INSTALL_PREFIX=$HOME/CabanaPD \
+            -D CMAKE_PREFIX_PATH="$HOME/Cabana" \
+            -D MPIEXEC_MAX_NUMPROCS=2 \
+            -D MPIEXEC_PREFLAGS="--oversubscribe" \
+            -D CabanaPD_ENABLE_TESTING=ON
+          cmake --build build --parallel 2
+          cmake --install build
+      - name: Test CabanaPD
+        run: |
+          CTEST_OUTPUT_ON_FAILURE=1 cmake --build build --target test

.github/workflows/format.yml

@@ -0,0 +1,12 @@
+name: Clang-Format Check
+on: [pull_request]
+jobs:
+  formatting-check:
+    name: Formatting Check
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v3
+    - name: Run clang-format style check
+      uses: jidicula/[email protected]
+      with:
+        clang-format-version: '10'

CMakeLists.txt

@@ -13,37 +13,11 @@ include(GNUInstallDirs)
 
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
 
-##---------------------------------------------------------------------------##
-# Download and unpack googletest
-##---------------------------------------------------------------------------##
-include(FetchContent)
-FetchContent_Declare(
-  googletest
-  GIT_REPOSITORY https://github.com/google/googletest.git
-  GIT_TAG        release-1.10.0
-)
-FetchContent_GetProperties(googletest)
-if(NOT googletest_POPULATED)
-  FetchContent_Populate(googletest)
-  add_subdirectory(${googletest_SOURCE_DIR} ${googletest_BINARY_DIR})
-endif()
-
-# Prevent GoogleTest from overriding our compiler/linker options
-# when building with Visual Studio
-set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
-
 ##---------------------------------------------------------------------------##
 # Set up main options (inherit from Kokkos and Cabana CMake)
 ##---------------------------------------------------------------------------##
 find_package(Cabana REQUIRED)
 
-if( NOT Cabana_ENABLE_MPI )
-  message( FATAL_ERROR "Cabana must be compiled with MPI" )
-endif()
-if( NOT Cabana_ENABLE_CAJITA )
-  message( FATAL_ERROR "Cabana must be compiled with Cajita" )
-endif()
-
 ##---------------------------------------------------------------------------##
 # Set up optional libraries
 ##---------------------------------------------------------------------------##
@@ -78,6 +52,16 @@ add_subdirectory(bin)
 ##---------------------------------------------------------------------------##
 option(CabanaMD_ENABLE_TESTING "Build tests" OFF)
 if(CabanaMD_ENABLE_TESTING)
+  find_package(GTest 1.10 REQUIRED)
+  # Workaround for FindGTest module in CMake older than 3.20
+  if(TARGET GTest::gtest)
+    set(gtest_target GTest::gtest)
+  elseif(TARGET GTest::GTest)
+    set(gtest_target GTest::GTest)
+  else()
+    message(FATAL_ERROR "bug in GTest find module workaround")
+  endif()
+
   enable_testing()
   add_subdirectory(unit_test)
 endif()

src/cabanamd_impl.h

@@ -81,7 +81,7 @@ void CbnMD<t_System, t_Neighbor>::init( InputCL commandline )
 
     using exe_space = typename t_System::execution_space;
     if ( print_rank() )
-        exe_space::print_configuration( out );
+        exe_space().print_configuration( out );
 
 #ifndef CabanaMD_ENABLE_NNP
     // Check that the requested pair_style was compiled

src/neighbor_types/neighbor_tree.h

@@ -53,7 +53,7 @@ class NeighborTree<t_System, t_iteration, Cabana::VerletLayoutCSR>
         auto x = system->x;
 
         t_iteration tag;
-        list = Cabana::Experimental::makeNeighborList<device_type>(
+        list = Cabana::Experimental::makeNeighborList(
             tag, x, 0, N_local, neigh_cut, max_neigh_guess );
     }
 
@@ -100,7 +100,7 @@ class NeighborTree<t_System, t_iteration, Cabana::VerletLayout2D>
         auto x = system->x;
 
         t_iteration tag;
-        list = Cabana::Experimental::make2DNeighborList<device_type>(
+        list = Cabana::Experimental::make2DNeighborList(
             tag, x, 0, N_local, neigh_cut, max_neigh_guess );
     }
 

src/system.h

@@ -129,7 +129,7 @@ class SystemCommon
                         std::array<double, 3> high_corner )
     {
         // Create the MPI partitions.
-        Cajita::UniformDimPartitioner partitioner;
+        Cajita::DimBlockPartitioner<3> partitioner;
         ranks_per_dim = partitioner.ranksPerDimension( MPI_COMM_WORLD, {} );
 
         // Create global mesh of MPI partitions.

unit_test/CMakeLists.txt

@@ -1,5 +1,3 @@
-set(gtest_args --gtest_color=yes)
-
 ##--------------------------------------------------------------------------##
 ## On-node tests
 ##--------------------------------------------------------------------------##
@@ -30,7 +28,7 @@ macro(CabanaMD_add_tests)
         set(_target ${_test}_test_${_uppercase_device})
         add_executable(${_target} ${_file} ${CABANAMD_UNIT_TEST_MAIN})
         target_include_directories(${_target} PRIVATE ${_dir} ${CMAKE_CURRENT_SOURCE_DIR})
-        target_link_libraries(${_target} PRIVATE CabanaMD gtest CabanaMD)
+        target_link_libraries(${_target} PRIVATE CabanaMD ${gtest_target} CabanaMD)
 
         foreach(_np ${CABANAMD_UNIT_TEST_MPIEXEC_NUMPROCS})
           if(_device STREQUAL PTHREAD OR _device STREQUAL OPENMP)