Migrate CI and dependencies from ryanmrichard to NWChemEx

.github/workflows/merge.yaml

@@ -30,3 +30,50 @@ jobs:
     with:
       doc_target: "tensorwrapper_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: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+          needs_mpi: "true"
+          needs_boost: "true"
+
+      - name: Upload Distribution Artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-${{ 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

@@ -14,19 +14,26 @@
 #
 
 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_library_with_sigma:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+  test_cmake_build_with_sigma:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
-      repo_toolchain: ".github/enable_sigma.cmake"
+      run_python_tests: "true"
+      cmake_opts: "-DENABLE_SIGMA=ON"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

.github/workflows/pull_request.yaml

@@ -29,13 +29,16 @@ jobs:
     with:
       doc_target: "tensorwrapper_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_library_with_sigma:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+  test_cmake_build_with_sigma:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
-      repo_toolchain: ".github/enable_sigma.cmake"
+      run_python_tests: "true"
+      cmake_opts: "-DENABLE_SIGMA=ON"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

.gitignore

@@ -48,3 +48,9 @@ install/
 toolchain.cmake
 
 .devcontainers/
+
+# These are MacOS files
+.DS_Store
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

CMakeLists.txt

@@ -1,4 +1,4 @@
-# Copyright 2022 NWChemEx-Project
+# Copyright 2026 NWChemEx-Project
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -14,168 +14,68 @@
 
 cmake_minimum_required(VERSION 3.14)
 
-# Downloads common CMake modules used throughout NWChemEx
+# Downloads common CMake modules used throughout NWChemEx. Included before
+# project() so nwx_set_version() is available to compute the 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(tensorwrapper_version "${CMAKE_CURRENT_LIST_DIR}")
-set(CMAKE_CXX_STANDARD 20)
-project(tensorwrapper VERSION "${tensorwrapper_version}" LANGUAGES CXX)
+# Version from scikit-build-core (wheels/sdists) or the latest git tag.
+include(nwx_set_version)
+nwx_set_version(tw_version "${CMAKE_CURRENT_LIST_DIR}")
+project(tensorwrapper VERSION "${tw_version}" LANGUAGES CXX)
 
-include(get_cmaize)
+include(disable_in_source_builds)
+include(set_default_nwx_options)
+option(ENABLE_CUTENSOR         "Enable cuTENSOR GPU backend"           OFF)
 
-# Work out full paths to the project's include/src dirs
-set(project_inc_dir "${CMAKE_CURRENT_LIST_DIR}/include/${PROJECT_NAME}")
-set(project_src_dir "${CMAKE_CURRENT_LIST_DIR}/src/${PROJECT_NAME}")
-
-# Documentation
+# Documentation target
 include(nwx_cxx_api_docs)
-nwx_cxx_api_docs("${project_inc_dir}" "${project_src_dir}")
-
-## Extensions ##
-set(SOURCE_EXTS "cpp")
-set(INCLUDE_EXTS "hpp")
+nwx_cxx_api_docs("cxx/include" "cxx/src")
 
-### Options ###
-cmaize_option_list(
-    BUILD_TESTING OFF "Should we build the tests?"
-    BUILD_PYBIND11_PYBINDINGS ON "Should we build Python3 bindings?"
-    ENABLE_SIGMA OFF "Should we enable Sigma for uncertainty tracking?"
-    ENABLE_CUTENSOR OFF "Should we enable cuTENSOR?"
-)
+# Dependencies
+include(get_dependencies)
+get_dependencies(utilities parallelzone wtf eigen boost)
 
-if("${ENABLE_CUTENSOR}")
-    if("${ENABLE_SIGMA}")
-        set(MSG "Sigma is not compatible with cuTENSOR. Turning Sigma OFF.")
-        message(WARNING ${MSG})
-        set(ENABLE_SIGMA OFF)
-    endif()
-    enable_language(CUDA)
-    set(SOURCE_EXTS ${SOURCE_EXTS} cu)
-    set(INCLUDE_EXTS ${INCLUDE_EXTS} cuh hu)
-    set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} --expt-relaxed-constexpr")
-endif()
+# TODO: ENABLE_CUTENSOR handling
 
-### Dependendencies ###
-include(get_utilities)
+# Build the library
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src"
+    utilities parallelzone wtf
+    PUBLIC eigen boost)
 
-include(get_parallelzone)
+# Generated config headers (e.g. from configure_file) live in binary dir
+target_include_directories(${PROJECT_NAME} PUBLIC
+    $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}>)
 
-find_package(Boost REQUIRED)
+# Python module
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "cxx/src")
 
-cmaize_find_or_build_dependency(
-    eigen
-    NAME Eigen3
-    URL https://www.gitlab.com/libeigen/eigen
-    VERSION 2e76277bd049f7bec36b0f908c69734a42c5234f
-    BUILD_TARGET eigen
-    FIND_TARGET Eigen3::Eigen
-)
-
-cmaize_find_or_build_optional_dependency(
-    sigma
-    ENABLE_SIGMA
-    URL github.com/QCUncertainty/sigma
-    VERSION main
-    BUILD_TARGET sigma
-    FIND_TARGET sigma::sigma
-    CMAKE_ARGS BUILD_TESTING=OFF
-               ENABLE_EIGEN_SUPPORT=ON
-)
-
-cmaize_find_or_build_dependency(
-    WeaklyTypedFloat
-    NAME wtf
-    URL https://www.github.com/NWChemEx/weaklytypedfloat
-    VERSION master
-    BUILD_TARGET wtf
-    FIND_TARGET nwx::wtf
-    CMAKE_ARGS BUILD_TESTING=OFF
-)
-
-set(DEPENDENCIES
-    utilities parallelzone Boost::boost eigen sigma WeaklyTypedFloat
+# C++ tests
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    "unit_test_${PROJECT_NAME}"
+    "tests/cxx/unit_tests/${PROJECT_NAME}"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
 )
-
-if("${ENABLE_CUTENSOR}")
-    include(cmake/FindcuTENSOR.cmake)
-    list(APPEND DEPENDENCIES cuTENSOR::cuTENSOR)
-endif()
-
-cmaize_add_library(
+catch2_tests_from_dir(
+    "test_acceptance_${PROJECT_NAME}"
+    "tests/cxx/acceptance_tests/${PROJECT_NAME}"
     ${PROJECT_NAME}
-    SOURCE_DIR "${project_src_dir}"
-    SOURCE_EXTS "${SOURCE_EXTS}"
-    INCLUDE_DIRS "${project_inc_dir}"
-    INCLUDE_EXTS "${INCLUDE_EXTS}"
-    DEPENDS "${DEPENDENCIES}"
+    PRIVATE_INCLUDES cxx/src
 )
-target_include_directories(${PROJECT_NAME} PUBLIC "${CMAKE_CURRENT_BINARY_DIR}")
-
-if("${ENABLE_CUTENSOR}")
-    target_compile_definitions("${PROJECT_NAME}" PUBLIC ENABLE_CUTENSOR)
-endif()
-
-include(nwx_pybind11)
-nwx_add_pybind11_module(
+catch2_tests_from_dir(
+    "test_performance_${PROJECT_NAME}"
+    "tests/cxx/performance_tests/${PROJECT_NAME}"
     ${PROJECT_NAME}
-    SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/python"
-    DEPENDS "${PROJECT_NAME}"
+    PRIVATE_INCLUDES cxx/src
 )
 
-
-if("${BUILD_TESTING}")
-    set(cxx_test_dir "${CMAKE_CURRENT_LIST_DIR}/tests/cxx")
-    set(cxx_unit_test_dir "${cxx_test_dir}/unit_tests/${PROJECT_NAME}")
-    set(
-        cxx_acceptance_test_dir
-        "${cxx_test_dir}/acceptance_tests/${PROJECT_NAME}"
-    )
-    set(
-        cxx_performance_test_dir
-        "${cxx_test_dir}/performance_tests/${PROJECT_NAME}"
-    )
-    set(python_test_dir "${CMAKE_CURRENT_LIST_DIR}/tests/python")
-    set(python_unit_test_dir "${python_test_dir}/unit_tests")
-
-    include(get_catch2)
-
-    cmaize_add_tests(
-        test_unit_${PROJECT_NAME}
-        SOURCE_DIR "${cxx_unit_test_dir}"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2 ${PROJECT_NAME}
-    )
-
-    cmaize_add_tests(
-        test_performance_${PROJECT_NAME}
-        SOURCE_DIR "${cxx_performance_test_dir}"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2 ${PROJECT_NAME}
-    )
-
-    cmaize_add_tests(
-        acceptance_test_${PROJECT_NAME}
-        SOURCE_DIR "${cxx_acceptance_test_dir}"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2 ${PROJECT_NAME}
-    )
-
-
-    nwx_add_pybind11_module(
-        py_test_${PROJECT_NAME}
-        INSTALL OFF
-        SOURCE_DIR "${python_unit_test_dir}"
-        INCLUDE_DIRS "${project_inc_dir}"
-        DEPENDS ${PROJECT_NAME}
-    )
-
-    nwx_pybind11_tests(
-        py_${PROJECT_NAME} ${python_unit_test_dir}/test_tensorwrapper.py
-        SUBMODULES parallelzone pluginplay
-        DEPENDS py_test_${PROJECT_NAME}
-    )
+# py_test_tensorwrapper: a pybind11 module exposing C++ test fixtures to
+# tests/python/unit_tests/*.py (e.g. tensor/test_tensor.py imports
+# py_test_tensorwrapper.testing). Not part of the installed package --
+# test-only, built in place alongside the other test binaries.
+if(BUILD_PYBIND11_BINDINGS AND BUILD_TESTING)
+    nwx_python_module(py_test_tensorwrapper "tests/python/unit_tests" NO_INSTALL)
 endif()
-
-cmaize_add_package(${PROJECT_NAME} NAMESPACE nwx::)