Move to new container ecosystem in CI

.github/workflows/build_and_test_compiler_zoo.yml

@@ -7,9 +7,10 @@ env:
 
 jobs:
   release_build:
+    name: Release Build and Test 
     runs-on: ubuntu-latest
     container:
-        image: dbwy/compiler-zoo
+        image: dbwy/chemistry:dev
     strategy:
       matrix:
         compiler: [ {suite: gnu, version: 12}, {suite: llvm, version: 14} ]
@@ -24,7 +25,7 @@ jobs:
 
     - name: Setup Build Type
       shell: bash
-      run: echo "set(CMAKE_BUILD_TYPE Release CACHE BOOL \"\" FORCE)" >> 
+      run: echo "set(CMAKE_BUILD_TYPE Release CACHE STRING \"\" FORCE)" >> 
              ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
 
 
@@ -42,10 +43,106 @@ jobs:
       shell: bash
       run: cmake --build ${{runner.workspace}}/build --target test
 
+  nvgpu_build:
+    name: CUDA Build
+    runs-on: ubuntu-latest
+    container:
+        image: dbwy/chemistry-nvgpu:cuda-11.7.0 
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Setup Compiler 
+      shell: bash
+      run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh 
+           gnu 12
+
+    - name: Setup Build Type 
+      shell: bash
+      run: echo "set(CMAKE_BUILD_TYPE Release CACHE STRING \"\" FORCE)" >> 
+             ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Enable CUDA
+      shell: bash
+      run: echo "set(EXCHCXX_ENABLE_CUDA ON CACHE BOOL \"\" FORCE)" >> 
+             ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Configure CMake
+      shell: bash
+      run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build
+                 -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install 
+                 -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Build
+      shell: bash
+      run: cmake --build ${{runner.workspace}}/build -j2 
+
+  amdgpu_build:
+    name: HIP Build
+    runs-on: ubuntu-latest
+    container:
+        image: dbwy/chemistry-amdgpu:rocm-5.6 
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Setup Compiler 
+      shell: bash
+      run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh 
+           gnu 12
+
+    - name: Setup Build Type 
+      shell: bash
+      run: echo "set(CMAKE_BUILD_TYPE Release CACHE STRING \"\" FORCE)" >> 
+             ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Enable HIP
+      shell: bash
+      run: |
+        echo "set(EXCHCXX_ENABLE_HIP ON CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+        echo "set(CMAKE_HIP_ARCHITECHTURES gfx90a CACHE STRING \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Configure CMake
+      shell: bash
+      run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build
+                 -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install 
+                 -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Build
+      shell: bash
+      run: cmake --build ${{runner.workspace}}/build -j2 
+
+  sycl_build:
+    name: SYCL Build and Test
+    runs-on: ubuntu-latest
+    container:
+        image: dbwy/chemistry-sycl:oneapi-2023.2.1
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Configure CMake
+      shell: bash
+      run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build
+                 -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install 
+                 -DCMAKE_CXX_COMPILER=icpx -DCMAKE_C_COMPILER=icx
+                 -DCMAKE_PREFIX_PATH=/usr/local/libxc/6.1.0 
+                 -DEXCHCXX_ENABLE_SYCL=ON
+
+    - name: Build
+      shell: bash
+      run: cmake --build ${{runner.workspace}}/build -j2 
+
+    - name: Test
+      shell: bash
+      run: cmake --build ${{runner.workspace}}/build --target test &&
+           cat ${{runner.workspace}}/build/Testing/Temporary/LastTest.log
+
   debug_build:
+    name: Debug Build and Test 
     runs-on: ubuntu-latest
     container:
-        image: dbwy/compiler-zoo
+        image: dbwy/chemistry:dev
 
     steps:
     - uses: actions/checkout@v3
@@ -57,7 +154,7 @@ jobs:
 
     - name: Setup Build Type
       shell: bash
-      run: echo "set(CMAKE_BUILD_TYPE Debug CACHE BOOL \"\" FORCE)" >> 
+      run: echo "set(CMAKE_BUILD_TYPE Debug CACHE STRING \"\" FORCE)" >> 
              ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
 
 
@@ -75,12 +172,43 @@ jobs:
       shell: bash
       run: cmake --build ${{runner.workspace}}/build --target test
 
+  libxc_discovery:
+    name: Discover Installed Libxc
+    needs: release_build
+    runs-on: ubuntu-latest
+    container:
+        image: dbwy/chemistry:dev
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Setup Compiler 
+      shell: bash
+      run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh 
+           gnu 12
+
+    - name: Configure CMake
+      shell: bash
+      run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build
+                 -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install
+                 -DCMAKE_PREFIX_PATH=/usr/local/libxc/6.1.0 
+                 -DEXCHCXX_DISABLE_FETCH=ON
+                 -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
+
+    - name: Build
+      shell: bash
+      run: cmake --build ${{runner.workspace}}/build -j2 
+
+    - name: Test
+      shell: bash
+      run: cmake --build ${{runner.workspace}}/build --target test
+
   libxc_versions:
     name: Test Libxc Compatibility
     needs: release_build
     runs-on: ubuntu-latest
     container:
-        image: dbwy/compiler-zoo
+        image: dbwy/chemistry:dev
     strategy:
       matrix:
         libxc_version: [ master, 6.2.0 ]
@@ -95,7 +223,7 @@ jobs:
 
     - name: Setup Build Type
       shell: bash
-      run: echo "set(CMAKE_BUILD_TYPE Debug CACHE BOOL \"\" FORCE)" >> 
+      run: echo "set(CMAKE_BUILD_TYPE Debug CACHE STRING \"\" FORCE)" >> 
              ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN}
 
     - name: Setup Libxc
@@ -125,7 +253,7 @@ jobs:
     needs: release_build
     runs-on: ubuntu-latest
     container:
-        image: dbwy/compiler-zoo
+        image: dbwy/chemistry:dev
 
     steps:
     - uses: actions/checkout@v3
@@ -151,7 +279,7 @@ jobs:
     needs: release_build
     runs-on: ubuntu-latest
     container:
-        image: dbwy/compiler-zoo
+        image: dbwy/chemistry:dev
 
     steps:
     - uses: actions/checkout@v3

CMakeLists.txt

@@ -5,12 +5,13 @@ include(FetchContent)
 project( ExchCXX VERSION 0.1.0 LANGUAGES C CXX )
 
 # ExchCXX Options
-option( EXCHCXX_ENABLE_TESTS     "Enable Unit Tests"            ON  )
-option( EXCHCXX_ENABLE_BENCHMARK "Enable Performance Benchmark" OFF )
-option( EXCHCXX_ENABLE_CUDA      "Enable Device Code (CUDA)"    OFF )
-option( EXCHCXX_ENABLE_HIP       "Enable Device Code (HIP)"     OFF )
-option( EXCHCXX_ENABLE_SYCL      "Enable Device Code (SYCL)"    OFF )
-option( BUILD_SHARED_LIBS        "Build Shared Libs"            OFF )
+option( EXCHCXX_ENABLE_TESTS     "Enable Unit Tests"             ON  )
+option( EXCHCXX_ENABLE_BENCHMARK "Enable Performance Benchmark"  OFF )
+option( EXCHCXX_ENABLE_CUDA      "Enable Device Code (CUDA)"     OFF )
+option( EXCHCXX_ENABLE_HIP       "Enable Device Code (HIP)"      OFF )
+option( EXCHCXX_ENABLE_SYCL      "Enable Device Code (SYCL)"     OFF )
+option( BUILD_SHARED_LIBS        "Build Shared Libs"             OFF )
+option( EXCHCXX_DISABLE_FETCH    "Disable FetchContent for Deps" OFF )
 
 
 # Decided if we're compiling device bindings
@@ -65,6 +66,10 @@ if( ${Libxc_FOUND} )
     message( FATAL_ERROR "Libxc version 7+ breaks the API currently used in ExchCXX" )
   endif()
 
+elseif( EXCHCXX_DISABLE_FETCH )
+
+  message( FATAL_ERROR "Libxc was not found and FetchContent was disabled." )
+
 else()
 
   FetchContent_Declare(

test/CMakeLists.txt

@@ -16,9 +16,23 @@ if( NOT Catch2_FOUND )
   endif()
 endif()
 
+# Testing options
+option(EXCHCXX_SYCL_TEST_GPU "Enable GPU Device Selection in SYCL Unit Tests" OFF)
+
+# Generate test config header
+configure_file(
+  ${PROJECT_SOURCE_DIR}/test/ut_common.hpp.in
+  ${PROJECT_BINARY_DIR}/test/ut_common.hpp
+)
+
 # Global Catch2 executable
 add_library( catch2_main STATIC ut_main.cxx)
 target_link_libraries( catch2_main PUBLIC Catch2::Catch2 )
+target_include_directories( catch2_main PUBLIC 
+  ${PROJECT_SOURCE_DIR}/test
+  $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/test>
+)
+
 
 add_executable( xc_kernel_test xc_kernel_test.cxx reference_values.cxx )
 target_link_libraries( xc_kernel_test PUBLIC exchcxx catch2_main )

test/ut_common.hpp → test/ut_common.hpp.in

@@ -56,6 +56,8 @@
 
 #include "reference_values.hpp"
 
+#cmakedefine EXCHCXX_SYCL_TEST_GPU
+
 
 enum class TestInterface {
   EXC,

test/xc_kernel_test.cxx

@@ -1934,30 +1934,25 @@ void test_sycl_interface( TestInterface interface, EvalType evaltype,
 }
 
 
-#if 0
-struct SYCLTestFeature {
-  sycl::queue q;
-  SYCLTestFeature() :
-    q( sycl::gpu_selector{},
-       sycl::property_list{sycl::property::queue::in_order{}} ) { }
-};
-#else
 struct SYCLTestFeature {
   static sycl::queue q;
 
   SYCLTestFeature() {}
 };
 
 sycl::queue SYCLTestFeature::q(
-       sycl::gpu_selector{},
-       sycl::property_list{sycl::property::queue::in_order{}} );
+#ifdef EXCHCXX_SYCL_TEST_GPU
+       sycl::gpu_selector_v,
+#else
+       sycl::default_selector_v,
 #endif
+       sycl::property_list{sycl::property::queue::in_order{}} );
 
 TEST_CASE_METHOD( SYCLTestFeature, "SYCL Interfaces", "[xc-device]" ) {
 
-  //std::cout << "Running on "
-  //          << q.get_device().get_info<sycl::info::device::name>()
-  //          << "\n";
+  std::cout << "Running on "
+            << q.get_device().get_info<sycl::info::device::name>()
+            << "\n";
 
   SECTION( "Libxc Functionals" ) {