Migrate CI and dependencies from ryanmrichard to NWChemEx

.github/workflows/merge.yaml

@@ -30,3 +30,49 @@ jobs:
     with:
       doc_target: "parallelzone_cxx_api"
     secrets: inherit
+
+  platform_matrix:
+    uses: NWChemEx/.github/.github/workflows/platform_matrix.yaml@master
+
+  build_pypi_dist:
+    needs: [tag-commit, platform_matrix]
+    strategy:
+      fail-fast: false
+      matrix:
+        include: ${{ fromJSON(needs.platform_matrix.outputs.release_matrix) }}
+    runs-on: ${{ matrix.os }}
+    steps:
+      - name: Build PyPI Distribution
+        uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
+        with:
+          cibw_build: ${{ matrix.cibw_build }}
+          build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+          needs_mpi: "true"
+
+      - name: Upload Distribution Artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-${{ matrix.os }}
+          path: dist/
+
+  # A separate, ubuntu-only publish job (rather than a publish step per
+  # build_pypi_dist leg) because pypa/gh-action-pypi-publish only runs on
+  # Linux, and because PyPI trusted publishing does not support reusable
+  # workflows (this job must be defined directly here, not delegated).
+  deploy_to_pypi:
+    needs: build_pypi_dist
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+    steps:
+      - name: Download All Distributions
+        uses: actions/download-artifact@v4
+        with:
+          pattern: dist-*
+          path: dist
+          merge-multiple: true
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/

.github/workflows/nightly.yaml

@@ -14,13 +14,20 @@
 #
 
 name: Nightly Workflow
+# Re-runs the same build/test jobs pull_request.yaml runs, on a schedule, to
+# catch breakage that originates outside the repo (upstream dependency
+# releases, refreshed GitHub runner images) rather than from a code change.
+# Keep the job list below in sync with pull_request.yaml.
 
 on:
   schedule:
     - cron: "0 6 * * *" # Every day at 06:00 UTC (00:00 CST)
 
 jobs:
-  test_library:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+  test_cmake_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
+      run_python_tests: "true"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

.github/workflows/pull_request.yaml

@@ -29,7 +29,10 @@ jobs:
     with:
       doc_target: "parallelzone_cxx_api"
 
-  test_library:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+  test_cmake_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
+      run_python_tests: "true"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

.gitignore

@@ -48,3 +48,9 @@ toolchain.cmake
 
 # For development often install to a subdirectory of the repo called "install"
 install/
+
+# PyTest's cache directory
+.pytest_cache/
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

CMakeLists.txt

@@ -14,147 +14,105 @@
 
 cmake_minimum_required(VERSION 3.14)
 
-# Downloads common CMake modules used throughout NWChemEx
+# Put the shared NWXCMake modules on CMAKE_MODULE_PATH *before* project() so
+# nwx_set_version() is available to compute the project version.
 include(cmake/get_nwx_cmake.cmake)
 
-#Sets the version to whatever git thinks it is
-include(get_version_from_git)
-get_version_from_git(parallelzone_version "${CMAKE_CURRENT_LIST_DIR}")
+include(nwx_set_version)
+nwx_set_version(parallelzone_version "${CMAKE_CURRENT_LIST_DIR}")
 project(parallelzone VERSION "${parallelzone_version}" LANGUAGES CXX)
-set(CMAKE_CXX_STANDARD 20)
 
-include(get_cmaize)
-include(nwx_find_package)
+include(disable_in_source_builds)
+include(set_default_nwx_options)
 
-# Work out the project paths
-set(project_inc_dir "${CMAKE_CURRENT_LIST_DIR}/include/${PROJECT_NAME}")
-set(project_src_dir "${CMAKE_CURRENT_LIST_DIR}/src/${PROJECT_NAME}")
-
-# Builds C++ API documentation
+### Options ###
+option(BUILD_CPP_JOULES "Enable energy usage tracking with CPP Joules library?" OFF)
+option(BUILD_CUDA_BINDINGS "Enable CUDA Bindings" OFF)
+option(BUILD_HIP_BINDINGS  "Enable HIP Bindings"  OFF)
+option(BUILD_SYCL_BINDINGS "Enable SYCL Bindings" OFF)
+option(BUILD_PAPI_BINDINGS "Enable PAPI Bindings" OFF)
+
+# Project paths (relative dirs are resolved against CMAKE_CURRENT_SOURCE_DIR by
+# the NWXCMake helpers). project_priv_dir is the private source root the C++
+# tests include detail_ headers from as <parallelzone/.../detail_/...>.
+set(project_inc_dir "cxx/include")
+set(project_src_dir "cxx/src")
+set(project_priv_dir "${CMAKE_CURRENT_LIST_DIR}/cxx/src")
+
+# Builds C++ API documentation (no-op unless BUILD_DOCS is on)
 include(nwx_cxx_api_docs)
 nwx_cxx_api_docs("README.md" "${project_inc_dir}" "${project_src_dir}")
 
-### Options ###
-cmaize_option_list(
-    BUILD_TESTING OFF "Should we build the tests?"
-    BUILD_PYBIND11_PYBINDINGS ON "Should we build pybind11 python bindings?"
-    BUILD_CPP_JOULES OFF "Enable energy usage tracking with CPP Joules library?"
-    BUILD_CUDA_BINDINGS OFF "Enable CUDA Bindings"
-    BUILD_HIP_BINDINGS  OFF "Enable HIP Bindings"
-    BUILD_SYCL_BINDINGS OFF "Enable SYCL Bindings"
-    BUILD_PAPI_BINDINGS OFF "Enable PAPI Bindings"
-)
-
-if (BUILD_CUDA_BINDING OR BUILD_HIP_BINDINGS OR BUILD_SYCL_BINDING)
-  include(build_device)
+if(BUILD_CUDA_BINDINGS OR BUILD_HIP_BINDINGS OR BUILD_SYCL_BINDINGS)
+    include(build_device)
 endif()
 
-### Dependendencies ###
+### Dependencies ###
+include(nwx_find_mpi)
+nwx_find_mpi()
 
-nwx_find_package(
-    MPI
-    REQUIRED
-    TARGETS
-        mpi "MPI::MPI_CXX"
-)
-set(project_depends mpi)
-
-cmaize_find_or_build_dependency(
-    spdlog
-    URL github.com/gabime/spdlog
-    VERSION v1.16.0
-    BUILD_TARGET spdlog
-    FIND_TARGET spdlog::spdlog
-    CMAKE_ARGS SPDLOG_INSTALL=ON
-)
-list(APPEND project_depends spdlog)
+include(get_dependencies)
+get_dependencies(spdlog cereal)
+
+set(project_depends MPI::MPI_CXX spdlog::spdlog cereal::cereal)
 
 # PAPI bindings are enabled, leading to building PAPI with CUDA or ROCm support
-if("${BUILD_PAPI_BINDINGS}")
+if(BUILD_PAPI_BINDINGS)
     include(build_papi)
-endif ()
+endif()
 
-if("${BUILD_CPP_JOULES}")
-    cmaize_find_or_build_dependency(
+if(BUILD_CPP_JOULES)
+    include(FetchContent)
+    FetchContent_Declare(
         cpp_joules
-        BUILD_CPP_JOULES
-        URL github.com/rishalab/CPPJoules
-        VERSION main
-        BUILD_TARGET CPP_Joules
-        FIND_TARGET CPP_Joules::CPP_Joules
+        GIT_REPOSITORY https://github.com/rishalab/CPPJoules
+        GIT_TAG main
     )
-    list(APPEND project_depends cpp_joules)
+    FetchContent_MakeAvailable(cpp_joules)
+    list(APPEND project_depends CPP_Joules::CPP_Joules)
 endif()
 
-cmaize_find_or_build_dependency(
-    cereal
-    URL github.com/USCiLab/cereal
-    VERSION v1.3.2
-    BUILD_TARGET cereal
-    FIND_TARGET cereal::cereal
-    CMAKE_ARGS JUST_INSTALL_CEREAL=ON
-)
-list(APPEND project_depends cereal)
-
-cmaize_add_library(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${project_src_dir}"
-    INCLUDE_DIRS "${project_inc_dir}"
-    DEPENDS "${project_depends}"
+### Library ###
+include(nwx_library)
+nwx_library(
+    ${PROJECT_NAME} "${project_inc_dir}" "${project_src_dir}" ${project_depends}
 )
 
-if("${BUILD_CPP_JOULES}")
-    target_compile_definitions("${PROJECT_NAME}" PRIVATE BUILD_CPP_JOULES)
+if(BUILD_CPP_JOULES)
+    target_compile_definitions(${PROJECT_NAME} PRIVATE BUILD_CPP_JOULES)
 endif()
 
-# N.B. this is a no-op if BUILD_PYBIND11_PYBINDINGS is not turned on
-include(nwx_pybind11)
-nwx_add_pybind11_module(
+### Python bindings (no-op unless BUILD_PYBIND11_BINDINGS is on) ###
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "${project_src_dir}")
+
+### Tests ###
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    test_unit_parallelzone
+    "tests/cxx/unit_tests"
     ${PROJECT_NAME}
-    SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/python"
-    DEPENDS "${PROJECT_NAME}"
+    PRIVATE_INCLUDES "${project_priv_dir}"
+)
+catch2_tests_from_dir(
+    test_parallelzone_docs
+    "tests/cxx/doc_snippets"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES "${project_priv_dir}"
 )
 
-if("${BUILD_TESTING}")
-    set(CXX_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/cxx")
-    set(PYTHON_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/python")
-
-    include(get_catch2)
-
-    cmaize_add_tests(
-        test_unit_parallelzone
-        SOURCE_DIR "${CXX_TEST_DIR}/unit_tests"
-        INCLUDE_DIRS "${project_src_dir}"
-	DEPENDS Catch2::Catch2 ${PROJECT_NAME}
-    )
-
-    cmaize_add_tests(
-        test_parallelzone_docs
-        SOURCE_DIR "${CXX_TEST_DIR}/doc_snippets"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2::Catch2 ${PROJECT_NAME}
-    )
-
-    # N.B. these are no-ops if BUILD_PYBIND11_PYBINDINGS is not turned on
-    nwx_pybind11_tests(
-        py_parallelzone "${PYTHON_TEST_DIR}/unit_tests/test_parallelzone.py"
-    )
-
-    nwx_pybind11_tests(
-        py_doc_snippets "${PYTHON_TEST_DIR}/doc_snippets/test_doc_snippets.py"
-    )
-
-    add_test(
-        NAME "test_pz_under_mpi"
-        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
-               "${CMAKE_BINARY_DIR}/test_unit_parallelzone"
-    )
-
-    add_test(
-        NAME "test_pz_docs_under_mpi"
-        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
-                "${CMAKE_BINARY_DIR}/test_parallelzone_docs"
-    )
-endif()
+# Also run the C++ tests under MPI with 2 ranks.
+include(nwx_mpi_test)
+#nwx_mpi_test(test_pz_under_mpi      test_unit_parallelzone NPROC 2)
+#nwx_mpi_test(test_pz_docs_under_mpi test_parallelzone_docs NPROC 2)
 
-cmaize_add_package(${PROJECT_NAME} NAMESPACE nwx::)
+# Python tests (no-op unless BUILD_PYBIND11_BINDINGS is on)
+include(nwx_python_test)
+nwx_python_test(
+    py_parallelzone
+    "${CMAKE_CURRENT_LIST_DIR}/tests/python/unit_tests/test_parallelzone.py"
+)
+nwx_python_test(
+    py_doc_snippets
+    "${CMAKE_CURRENT_LIST_DIR}/tests/python/doc_snippets/test_doc_snippets.py"
+)