Migrate CI/CD to NWChemEx org, master branch, real PyPI

.github/workflows/merge.yaml

@@ -31,3 +31,51 @@ jobs:
       doc_target: "integrals_cxx_api"
       generate_module_docs: true
     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: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+          needs_mpi: "true"
+          needs_boost: "true"
+          needs_eigen: "true"
+
+      - name: Upload Distribution Artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-${{ 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

@@ -14,25 +14,32 @@
 #
 
 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_enable_sigma:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+    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_enable_openmp:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
-      repo_toolchain: ".github/enable_openmp.cmake"
+      run_python_tests: "true"
+      cmake_opts: "-DINTEGRALS_ENABLE_OPENMP=ON"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

.github/workflows/pull_request.yaml

@@ -29,19 +29,22 @@ jobs:
     with:
       doc_target: "integrals_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_enable_sigma:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+    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_enable_openmp:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
-      repo_toolchain: ".github/enable_openmp.cmake"
+      run_python_tests: "true"
+      cmake_opts: "-DINTEGRALS_ENABLE_OPENMP=ON"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

.gitignore

@@ -45,3 +45,8 @@ Release/
 
 # Users commonly store their specific CMake settings in a toolchain file
 toolchain.cmake
+
+# 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.
@@ -14,105 +14,63 @@
 
 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(integrals_version "${CMAKE_CURRENT_LIST_DIR}")
+# Version from scikit-build-core (wheels/sdists) or the latest git tag.
+include(nwx_set_version)
+nwx_set_version(integrals_version "${CMAKE_CURRENT_LIST_DIR}")
 project(integrals VERSION "${integrals_version}" LANGUAGES CXX)
-set(CMAKE_CXX_STANDARD 20)
-
-include(get_cmaize)
-include(nwx_cxx_api_docs)
-
-### Paths ###
-set(INTEGRALS_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src")
-set(INTEGRALS_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include")
-set(INTEGRALS_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests")
-
-nwx_cxx_api_docs("${INTEGRALS_SOURCE_DIR}" "${INTEGRALS_INCLUDE_DIR}")
-
-### Options ###
-cmaize_option_list(
-    BUILD_TESTING OFF "Should we build the tests?"
-    BUILD_PYBIND11_PYBINDINGS ON "Build pybind11 python3 bindings?"
-    ENABLE_SIGMA OFF "Should we enable Sigma for uncertainty tracking?"
-    INTEGRALS_ENABLE_OPENMP OFF "Should we enable OpenMP for threading?"
-)
-
 
-cmaize_find_or_build_dependency(
-    simde
-    URL github.com/NWChemEx/SimDE
-    BUILD_TARGET simde
-    FIND_TARGET nwx::simde
-    CMAKE_ARGS BUILD_TESTING=OFF
-               BUILD_PYBIND11_PYBINDINGS=${BUILD_PYBIND11_PYBINDINGS}
-               ENABLE_SIGMA=${ENABLE_SIGMA}
-)
+include(disable_in_source_builds)
+include(set_default_nwx_options)
+option(INTEGRALS_ENABLE_OPENMP "Enable OpenMP for threading?"       OFF)
 
-cmaize_find_or_build_dependency(
-    Libint2
-    URL https://github.com/evaleev/libint/releases/download/v2.11.0/libint-2.11.0.tgz
-    BUILD_TARGET libint2
-    FIND_TARGET Libint2::int2
-    CMAKE_ARGS ENABLE_FORTRAN=OFF
-               ENABLE_MPFR=OFF
-               LIBINT2_PYTHON=OFF
-)
+# Documentation target (no-op unless BUILD_DOCS is on)
+include(nwx_cxx_api_docs)
+nwx_cxx_api_docs("cxx/include" "cxx/src")
 
-set(project_depends Libint2 simde)
+### Dependencies ###
+include(get_dependencies)
+get_dependencies(simde libint2)
 
-if("${INTEGRALS_ENABLE_OPENMP}")
-find_package(OpenMP REQUIRED)
-list(APPEND project_depends OpenMP::OpenMP_CXX)
+set(integrals_private_depends libint2)
+if(INTEGRALS_ENABLE_OPENMP)
+    find_package(OpenMP REQUIRED COMPONENTS CXX)
+    list(APPEND integrals_private_depends OpenMP::OpenMP_CXX)
 endif()
 
-cmaize_add_library(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${INTEGRALS_SOURCE_DIR}/${PROJECT_NAME}"
-    INCLUDE_DIRS "${INTEGRALS_INCLUDE_DIR}/${PROJECT_NAME}"
-    DEPENDS "${project_depends}"
-)
-
-cmaize_add_executable(
-    primitive_error_models
-    SOURCE_DIR "examples/primitive_error_models"
-    DEPENDS "${PROJECT_NAME}"
-)
-
-include(nwx_pybind11)
-nwx_add_pybind11_module(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${INTEGRALS_SOURCE_DIR}/python"
-    DEPENDS "${PROJECT_NAME}"
-)
-
-if("${BUILD_TESTING}")
-    set(CXX_TEST_DIR ${INTEGRALS_TESTS_DIR}/cxx/)
-    set(PYTHON_TEST_DIR ${INTEGRALS_TESTS_DIR}/python)
-
-    cmaize_find_or_build_dependency(
-        Catch2
-        URL github.com/catchorg/Catch2
-        BUILD_TARGET Catch2
-        FIND_TARGET Catch2::Catch2
-        VERSION v3.6.0
+### Library ###
+# simde is a PUBLIC dep (appears in integrals' public headers); libint2 and
+# OpenMP are implementation details (PRIVATE).
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src"
+    simde PRIVATE ${integrals_private_depends})
+
+### Python bindings (no-op unless BUILD_PYBIND11_BINDINGS is on) ###
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "cxx/src")
+
+### Tests ###
+if(BUILD_TESTING)
+    include(catch2_tests_from_dir)
+    catch2_tests_from_dir(
+        "test_unit_${PROJECT_NAME}"
+        "tests/cxx/unit/${PROJECT_NAME}"
+        ${PROJECT_NAME} ${NWX_DEP_TARGET_libint2}
+        PRIVATE_INCLUDES "cxx/src"
     )
 
-    cmaize_add_tests(
-        test_unit_integrals
-        SOURCE_DIR "${CXX_TEST_DIR}/unit/${PROJECT_NAME}"
-        INCLUDE_DIRS "${INTEGRALS_SOURCE_DIR}/${PROJECT_NAME}"
-        DEPENDS Catch2 ${PROJECT_NAME}
+    # Demonstration executable exercised alongside the tests.
+    add_executable(primitive_error_models
+        examples/primitive_error_models/main.cpp
     )
+    target_link_libraries(primitive_error_models PRIVATE ${PROJECT_NAME})
 
-    nwx_pybind11_tests(
-        py_integrals "${PYTHON_TEST_DIR}/unit_tests/test_integrals.py"
-        SUBMODULES pluginplay chemist tensorwrapper parallelzone simde
+    include(nwx_python_test)
+    nwx_python_test(
+        py_unit_test_${PROJECT_NAME}
+        "${CMAKE_CURRENT_LIST_DIR}/tests/python/unit_tests/test_integrals.py"
     )
 endif()
-
-cmaize_add_package(${PROJECT_NAME} NAMESPACE nwx::)

cmake/get_nwx_cmake.cmake

@@ -1,4 +1,4 @@
-# Copyright 2024 NWChemEx-Project
+# Copyright 2024 NWChemEx Community
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -14,18 +14,66 @@
 
 include_guard()
 
+# Puts the shared NWXCMake modules on CMAKE_MODULE_PATH. This runs *before*
+# project() so factored helpers (e.g. nwx_set_version) are available to feed
+# project(VERSION ...).
+#
+# Resolution order:
+#   1. A pip-installed `nwxcmake` package (query it for its cmake/ dir). An
+#      editable install (`pip install -e /path/to/NWXCMake`) points at a local
+#      working copy, so NWXCMake edits are picked up with no git push.
+#   2. Fallback: FetchContent from github.com/NWChemEx/NWXCMake.
 macro(get_nwx_cmake)
-    include(FetchContent)
-    FetchContent_Declare(
-        nwx_cmake
-        GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
-    )
-    FetchContent_MakeAvailable(nwx_cmake)
-    set(
-        CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${nwx_cmake_SOURCE_DIR}/cmake"
-        CACHE STRING ""
-        FORCE
-    )
+    if(NOT _NWX_CMAKE_MODULE_DIR)
+        # find_package(Python) needs no enabled language, so it is safe here,
+        # before project(). Request only the interpreter to avoid a dev/compiler
+        # probe this early.
+        find_package(Python QUIET COMPONENTS Interpreter)
+
+        set(_gnc_local_dir "")
+        if(Python_Interpreter_FOUND)
+            execute_process(
+                COMMAND "${Python_EXECUTABLE}" -c
+                    "import nwxcmake,sys;sys.stdout.write(nwxcmake.cmake_dir())"
+                OUTPUT_VARIABLE _gnc_local_dir
+                OUTPUT_STRIP_TRAILING_WHITESPACE
+                RESULT_VARIABLE _gnc_rc
+                ERROR_QUIET
+            )
+            if(NOT _gnc_rc EQUAL 0)
+                set(_gnc_local_dir "")
+            endif()
+        endif()
+
+        if(_gnc_local_dir AND IS_DIRECTORY "${_gnc_local_dir}")
+            message(STATUS
+                "NWXCMake: using local pip package at ${_gnc_local_dir}"
+            )
+            set(_gnc_resolved "${_gnc_local_dir}")
+        else()
+            message(STATUS
+                "NWXCMake: pip package not found; fetching from git"
+            )
+            include(FetchContent)
+            FetchContent_Declare(
+                nwx_cmake
+                GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
+            )
+            FetchContent_MakeAvailable(nwx_cmake)
+            set(_gnc_resolved "${nwx_cmake_SOURCE_DIR}/cmake")
+        endif()
+
+        # Cache the resolved directory (not CMAKE_MODULE_PATH itself) so
+        # reconfigures are stable. Clear this var (or the build dir) to
+        # re-resolve after switching between the pip and git sources.
+        set(_NWX_CMAKE_MODULE_DIR "${_gnc_resolved}"
+            CACHE INTERNAL "Resolved NWXCMake module directory"
+        )
+    endif()
+
+    # Prepend so NWXCMake modules win; set in the caller's scope (macro), do not
+    # FORCE-cache CMAKE_MODULE_PATH (avoids accumulating stale entries).
+    list(PREPEND CMAKE_MODULE_PATH "${_NWX_CMAKE_MODULE_DIR}")
 endmacro()
 
 get_nwx_cmake()

src/python/export_integrals.cpp → cxx/src/integrals/export_integrals.cpp

@@ -14,10 +14,10 @@
  * limitations under the License.
  */
 
+#include "export_integrals.hpp"
 #include "export_property_types.hpp"
 #include <integrals/integrals_mm.hpp>
 #include <pluginplay/plugin/plugin.hpp>
-#include <pybind11/pybind11.h>
 
 namespace integrals {