diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml index 9e3ee141..ab6973ad 100644 --- a/.github/workflows/merge.yaml +++ b/.github/workflows/merge.yaml @@ -30,3 +30,48 @@ jobs: with: doc_target: "utilities_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: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }} + + - name: Upload Distribution Artifact + uses: actions/upload-artifact@v4 + with: + name: dist-${{ 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/ diff --git a/.github/workflows/nightly.yaml b/.github/workflows/nightly.yaml index 13a475e6..1ba6e517 100644 --- a/.github/workflows/nightly.yaml +++ b/.github/workflows/nightly.yaml @@ -14,13 +14,23 @@ # 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: "false" + + test_pip_build: + uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master + with: + run_python_tests: "false" + run_cmake_tests: "false" diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml index dc0b00c0..7dc1c360 100644 --- a/.github/workflows/pull_request.yaml +++ b/.github/workflows/pull_request.yaml @@ -29,7 +29,13 @@ jobs: with: doc_target: "utilities_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: "false" + + test_pip_build: + uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master + with: + run_python_tests: "false" + run_cmake_tests: "false" diff --git a/.gitignore b/.gitignore index 803d6f08..204f627b 100644 --- a/.gitignore +++ b/.gitignore @@ -46,3 +46,9 @@ install/ # Users commonly store their specific CMake settings in a toolchain file toolchain.cmake + +# These are MacOS files +.DS_Store + +# Automatically installed in dev mode +.pre-commit-config.yaml diff --git a/CMakeLists.txt b/CMakeLists.txt index 0cc453f9..7ccfbd40 100644 --- a/CMakeLists.txt +++ b/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. @@ -14,46 +14,31 @@ 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(utilities_version "${CMAKE_CURRENT_LIST_DIR}") +# Version from scikit-build-core (wheels/sdists) or the latest git tag. +include(nwx_set_version) +nwx_set_version(utilities_version "${CMAKE_CURRENT_LIST_DIR}") project(utilities VERSION "${utilities_version}" LANGUAGES CXX) -set(CMAKE_CXX_STANDARD 20) -include(get_cmaize) -include(nwx_cxx_api_docs) - -### Paths ### -set(UTILITIES_INCLUDE_DIR "${CMAKE_CURRENT_LIST_DIR}/include") -set(UTILITIES_SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src") +include(disable_in_source_builds) +include(set_default_nwx_options) -nwx_cxx_api_docs("${UTILITIES_SOURCE_DIR}" "${UTILITIES_INCLUDE_DIR}") +# Define the documentation target +include(nwx_cxx_api_docs) +nwx_cxx_api_docs("cxx/include" "cxx/src") -### Options ### -cmaize_option_list( - BUILD_TESTING OFF "Should we build the tests?" -) +# Build the library +include(nwx_library) +nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src") -cmaize_add_library( +# Register the C++ tests +include(catch2_tests_from_dir) +catch2_tests_from_dir( + "unit_test_${PROJECT_NAME}" + "tests/cxx/unit_tests" ${PROJECT_NAME} - SOURCE_DIR "${UTILITIES_SOURCE_DIR}/${PROJECT_NAME}" - INCLUDE_DIRS "${UTILITIES_INCLUDE_DIR}/${PROJECT_NAME}" + PRIVATE_INCLUDES cxx/src ) - -if("${BUILD_TESTING}") - set(UTILITIES_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/unit_tests") - - include(get_catch2) - - cmaize_add_tests( - test_unit_${PROJECT_NAME} - SOURCE_DIR "${UTILITIES_TEST_DIR}" - INCLUDE_DIRS "${UTILITIES_SOURCE_DIR}/${PROJECT_NAME}" - DEPENDS Catch2 ${PROJECT_NAME} - ) -endif() - -cmaize_add_package(${PROJECT_NAME} NAMESPACE nwx::) diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake index c99674d9..26b614ec 100644 --- a/cmake/get_nwx_cmake.cmake +++ b/cmake/get_nwx_cmake.cmake @@ -1,4 +1,4 @@ -# Copyright 2024 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. @@ -14,18 +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() diff --git a/include/utilities/README.md b/cxx/include/utilities/README.md similarity index 100% rename from include/utilities/README.md rename to cxx/include/utilities/README.md diff --git a/include/utilities/containers/case_insensitive_map.hpp b/cxx/include/utilities/containers/case_insensitive_map.hpp similarity index 100% rename from include/utilities/containers/case_insensitive_map.hpp rename to cxx/include/utilities/containers/case_insensitive_map.hpp diff --git a/include/utilities/containers/indexable_container_base.hpp b/cxx/include/utilities/containers/indexable_container_base.hpp similarity index 100% rename from include/utilities/containers/indexable_container_base.hpp rename to cxx/include/utilities/containers/indexable_container_base.hpp diff --git a/include/utilities/containers/math_set.hpp b/cxx/include/utilities/containers/math_set.hpp similarity index 100% rename from include/utilities/containers/math_set.hpp rename to cxx/include/utilities/containers/math_set.hpp diff --git a/include/utilities/containers/own_or_borrow.hpp b/cxx/include/utilities/containers/own_or_borrow.hpp similarity index 100% rename from include/utilities/containers/own_or_borrow.hpp rename to cxx/include/utilities/containers/own_or_borrow.hpp diff --git a/include/utilities/dsl/add.hpp b/cxx/include/utilities/dsl/add.hpp similarity index 100% rename from include/utilities/dsl/add.hpp rename to cxx/include/utilities/dsl/add.hpp diff --git a/include/utilities/dsl/binary_op.hpp b/cxx/include/utilities/dsl/binary_op.hpp similarity index 100% rename from include/utilities/dsl/binary_op.hpp rename to cxx/include/utilities/dsl/binary_op.hpp diff --git a/include/utilities/dsl/detail_/leaf_holder.hpp b/cxx/include/utilities/dsl/detail_/leaf_holder.hpp similarity index 100% rename from include/utilities/dsl/detail_/leaf_holder.hpp rename to cxx/include/utilities/dsl/detail_/leaf_holder.hpp diff --git a/include/utilities/dsl/divide.hpp b/cxx/include/utilities/dsl/divide.hpp similarity index 100% rename from include/utilities/dsl/divide.hpp rename to cxx/include/utilities/dsl/divide.hpp diff --git a/include/utilities/dsl/dsl.hpp b/cxx/include/utilities/dsl/dsl.hpp similarity index 100% rename from include/utilities/dsl/dsl.hpp rename to cxx/include/utilities/dsl/dsl.hpp diff --git a/include/utilities/dsl/dsl_fwd.hpp b/cxx/include/utilities/dsl/dsl_fwd.hpp similarity index 100% rename from include/utilities/dsl/dsl_fwd.hpp rename to cxx/include/utilities/dsl/dsl_fwd.hpp diff --git a/include/utilities/dsl/dsl_traits.hpp b/cxx/include/utilities/dsl/dsl_traits.hpp similarity index 100% rename from include/utilities/dsl/dsl_traits.hpp rename to cxx/include/utilities/dsl/dsl_traits.hpp diff --git a/include/utilities/dsl/function_call.hpp b/cxx/include/utilities/dsl/function_call.hpp similarity index 100% rename from include/utilities/dsl/function_call.hpp rename to cxx/include/utilities/dsl/function_call.hpp diff --git a/include/utilities/dsl/leaf.hpp b/cxx/include/utilities/dsl/leaf.hpp similarity index 100% rename from include/utilities/dsl/leaf.hpp rename to cxx/include/utilities/dsl/leaf.hpp diff --git a/include/utilities/dsl/multiply.hpp b/cxx/include/utilities/dsl/multiply.hpp similarity index 100% rename from include/utilities/dsl/multiply.hpp rename to cxx/include/utilities/dsl/multiply.hpp diff --git a/include/utilities/dsl/n_ary_op.hpp b/cxx/include/utilities/dsl/n_ary_op.hpp similarity index 100% rename from include/utilities/dsl/n_ary_op.hpp rename to cxx/include/utilities/dsl/n_ary_op.hpp diff --git a/include/utilities/dsl/subtract.hpp b/cxx/include/utilities/dsl/subtract.hpp similarity index 100% rename from include/utilities/dsl/subtract.hpp rename to cxx/include/utilities/dsl/subtract.hpp diff --git a/include/utilities/dsl/term.hpp b/cxx/include/utilities/dsl/term.hpp similarity index 100% rename from include/utilities/dsl/term.hpp rename to cxx/include/utilities/dsl/term.hpp diff --git a/include/utilities/dsl/term_traits.hpp b/cxx/include/utilities/dsl/term_traits.hpp similarity index 100% rename from include/utilities/dsl/term_traits.hpp rename to cxx/include/utilities/dsl/term_traits.hpp diff --git a/include/utilities/iter_tools.hpp b/cxx/include/utilities/iter_tools.hpp similarity index 100% rename from include/utilities/iter_tools.hpp rename to cxx/include/utilities/iter_tools.hpp diff --git a/include/utilities/iter_tools/enumerate.hpp b/cxx/include/utilities/iter_tools/enumerate.hpp similarity index 100% rename from include/utilities/iter_tools/enumerate.hpp rename to cxx/include/utilities/iter_tools/enumerate.hpp diff --git a/include/utilities/iter_tools/range.hpp b/cxx/include/utilities/iter_tools/range.hpp similarity index 100% rename from include/utilities/iter_tools/range.hpp rename to cxx/include/utilities/iter_tools/range.hpp diff --git a/include/utilities/iter_tools/zip.hpp b/cxx/include/utilities/iter_tools/zip.hpp similarity index 100% rename from include/utilities/iter_tools/zip.hpp rename to cxx/include/utilities/iter_tools/zip.hpp diff --git a/include/utilities/iterators/README.md b/cxx/include/utilities/iterators/README.md similarity index 100% rename from include/utilities/iterators/README.md rename to cxx/include/utilities/iterators/README.md diff --git a/include/utilities/iterators/bidirectional_iterator_base.hpp b/cxx/include/utilities/iterators/bidirectional_iterator_base.hpp similarity index 100% rename from include/utilities/iterators/bidirectional_iterator_base.hpp rename to cxx/include/utilities/iterators/bidirectional_iterator_base.hpp diff --git a/include/utilities/iterators/input_iterator_base.hpp b/cxx/include/utilities/iterators/input_iterator_base.hpp similarity index 100% rename from include/utilities/iterators/input_iterator_base.hpp rename to cxx/include/utilities/iterators/input_iterator_base.hpp diff --git a/include/utilities/iterators/offset_iterator.hpp b/cxx/include/utilities/iterators/offset_iterator.hpp similarity index 100% rename from include/utilities/iterators/offset_iterator.hpp rename to cxx/include/utilities/iterators/offset_iterator.hpp diff --git a/include/utilities/iterators/random_access_iterator_base.hpp b/cxx/include/utilities/iterators/random_access_iterator_base.hpp similarity index 100% rename from include/utilities/iterators/random_access_iterator_base.hpp rename to cxx/include/utilities/iterators/random_access_iterator_base.hpp diff --git a/include/utilities/mathematician/integer_utils.hpp b/cxx/include/utilities/mathematician/integer_utils.hpp similarity index 100% rename from include/utilities/mathematician/integer_utils.hpp rename to cxx/include/utilities/mathematician/integer_utils.hpp diff --git a/include/utilities/printing/demangler.hpp b/cxx/include/utilities/printing/demangler.hpp similarity index 100% rename from include/utilities/printing/demangler.hpp rename to cxx/include/utilities/printing/demangler.hpp diff --git a/include/utilities/printing/print_stl.hpp b/cxx/include/utilities/printing/print_stl.hpp similarity index 100% rename from include/utilities/printing/print_stl.hpp rename to cxx/include/utilities/printing/print_stl.hpp diff --git a/include/utilities/printing/print_stl.ipp b/cxx/include/utilities/printing/print_stl.ipp similarity index 100% rename from include/utilities/printing/print_stl.ipp rename to cxx/include/utilities/printing/print_stl.ipp diff --git a/include/utilities/printing/word_wrap_stream.hpp b/cxx/include/utilities/printing/word_wrap_stream.hpp similarity index 100% rename from include/utilities/printing/word_wrap_stream.hpp rename to cxx/include/utilities/printing/word_wrap_stream.hpp diff --git a/include/utilities/strings/string_tools.hpp b/cxx/include/utilities/strings/string_tools.hpp similarity index 100% rename from include/utilities/strings/string_tools.hpp rename to cxx/include/utilities/strings/string_tools.hpp diff --git a/include/utilities/timer.hpp b/cxx/include/utilities/timer.hpp similarity index 100% rename from include/utilities/timer.hpp rename to cxx/include/utilities/timer.hpp diff --git a/include/utilities/type_traits/is_printable.hpp b/cxx/include/utilities/type_traits/is_printable.hpp similarity index 100% rename from include/utilities/type_traits/is_printable.hpp rename to cxx/include/utilities/type_traits/is_printable.hpp diff --git a/include/utilities/type_traits/parameter_pack_traits.hpp b/cxx/include/utilities/type_traits/parameter_pack_traits.hpp similarity index 100% rename from include/utilities/type_traits/parameter_pack_traits.hpp rename to cxx/include/utilities/type_traits/parameter_pack_traits.hpp diff --git a/include/utilities/type_traits/tuple/count_type.hpp b/cxx/include/utilities/type_traits/tuple/count_type.hpp similarity index 100% rename from include/utilities/type_traits/tuple/count_type.hpp rename to cxx/include/utilities/type_traits/tuple/count_type.hpp diff --git a/include/utilities/type_traits/tuple/has_type.hpp b/cxx/include/utilities/type_traits/tuple/has_type.hpp similarity index 100% rename from include/utilities/type_traits/tuple/has_type.hpp rename to cxx/include/utilities/type_traits/tuple/has_type.hpp diff --git a/include/utilities/type_traits/tuple/is_tuple.hpp b/cxx/include/utilities/type_traits/tuple/is_tuple.hpp similarity index 100% rename from include/utilities/type_traits/tuple/is_tuple.hpp rename to cxx/include/utilities/type_traits/tuple/is_tuple.hpp diff --git a/include/utilities/type_traits/tuple/tuple.hpp b/cxx/include/utilities/type_traits/tuple/tuple.hpp similarity index 100% rename from include/utilities/type_traits/tuple/tuple.hpp rename to cxx/include/utilities/type_traits/tuple/tuple.hpp diff --git a/include/utilities/type_traits/tuple/tuple_cat.hpp b/cxx/include/utilities/type_traits/tuple/tuple_cat.hpp similarity index 100% rename from include/utilities/type_traits/tuple/tuple_cat.hpp rename to cxx/include/utilities/type_traits/tuple/tuple_cat.hpp diff --git a/include/utilities/type_traits/tuple/tuple_product.hpp b/cxx/include/utilities/type_traits/tuple/tuple_product.hpp similarity index 100% rename from include/utilities/type_traits/tuple/tuple_product.hpp rename to cxx/include/utilities/type_traits/tuple/tuple_product.hpp diff --git a/include/utilities/type_traits/tuple/tuple_utilities.hpp b/cxx/include/utilities/type_traits/tuple/tuple_utilities.hpp similarity index 100% rename from include/utilities/type_traits/tuple/tuple_utilities.hpp rename to cxx/include/utilities/type_traits/tuple/tuple_utilities.hpp diff --git a/include/utilities/type_traits/tuple/variant.hpp b/cxx/include/utilities/type_traits/tuple/variant.hpp similarity index 100% rename from include/utilities/type_traits/tuple/variant.hpp rename to cxx/include/utilities/type_traits/tuple/variant.hpp diff --git a/include/utilities/type_traits/type_traits_extensions.hpp b/cxx/include/utilities/type_traits/type_traits_extensions.hpp similarity index 100% rename from include/utilities/type_traits/type_traits_extensions.hpp rename to cxx/include/utilities/type_traits/type_traits_extensions.hpp diff --git a/include/utilities/type_traits/variant/add_const.hpp b/cxx/include/utilities/type_traits/variant/add_const.hpp similarity index 100% rename from include/utilities/type_traits/variant/add_const.hpp rename to cxx/include/utilities/type_traits/variant/add_const.hpp diff --git a/include/utilities/type_traits/variant/cat.hpp b/cxx/include/utilities/type_traits/variant/cat.hpp similarity index 100% rename from include/utilities/type_traits/variant/cat.hpp rename to cxx/include/utilities/type_traits/variant/cat.hpp diff --git a/include/utilities/type_traits/variant/decay.hpp b/cxx/include/utilities/type_traits/variant/decay.hpp similarity index 100% rename from include/utilities/type_traits/variant/decay.hpp rename to cxx/include/utilities/type_traits/variant/decay.hpp diff --git a/include/utilities/type_traits/variant/has_type.hpp b/cxx/include/utilities/type_traits/variant/has_type.hpp similarity index 100% rename from include/utilities/type_traits/variant/has_type.hpp rename to cxx/include/utilities/type_traits/variant/has_type.hpp diff --git a/include/utilities/type_traits/variant/to_tuple.hpp b/cxx/include/utilities/type_traits/variant/to_tuple.hpp similarity index 100% rename from include/utilities/type_traits/variant/to_tuple.hpp rename to cxx/include/utilities/type_traits/variant/to_tuple.hpp diff --git a/include/utilities/type_traits/variant/tuple.hpp b/cxx/include/utilities/type_traits/variant/tuple.hpp similarity index 100% rename from include/utilities/type_traits/variant/tuple.hpp rename to cxx/include/utilities/type_traits/variant/tuple.hpp diff --git a/include/utilities/type_traits/variant/variant.hpp b/cxx/include/utilities/type_traits/variant/variant.hpp similarity index 100% rename from include/utilities/type_traits/variant/variant.hpp rename to cxx/include/utilities/type_traits/variant/variant.hpp diff --git a/include/utilities/type_traits/variant/variant_product.hpp b/cxx/include/utilities/type_traits/variant/variant_product.hpp similarity index 100% rename from include/utilities/type_traits/variant/variant_product.hpp rename to cxx/include/utilities/type_traits/variant/variant_product.hpp diff --git a/src/utilities/printing/demangler.cpp b/cxx/src/utilities/printing/demangler.cpp similarity index 100% rename from src/utilities/printing/demangler.cpp rename to cxx/src/utilities/printing/demangler.cpp diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 00000000..1802b514 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,49 @@ +# 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. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +[build-system] +requires = [ + "scikit-build-core>=0.10", + "setuptools-scm>=8", +] +build-backend = "scikit_build_core.build" + +[project] +name = "nwchemex-utilities" +dynamic = ["version"] +description = "General-purpose C++ utilities for the NWChemEx ecosystem" +license = { text = "Apache-2.0" } +requires-python = ">=3.8" +dependencies = [ + "nwchemex-nwxcmake>=0.1.0", +] + +[project.optional-dependencies] +dev = ["pre-commit"] + +[tool.scikit-build] +metadata.version.provider = "scikit_build_core.metadata.setuptools_scm" +cmake.build-type = "Release" +cmake.args = ["-DBUILD_TESTING=OFF"] +# All installed content comes from the CMake install; no pure-Python packages. +wheel.packages = [] +build-dir = "build" + +[tool.setuptools_scm] +fallback_version = "0.0.0" + +# For editable (developer) installs, also build the tests. +[[tool.scikit-build.overrides]] +if.state = "editable" +cmake.args = ["-DDEVELOPER_SETUP=ON"] diff --git a/tests/unit_tests/catch.hpp b/tests/cxx/unit_tests/catch.hpp similarity index 100% rename from tests/unit_tests/catch.hpp rename to tests/cxx/unit_tests/catch.hpp diff --git a/tests/unit_tests/containers/case_insensitive_map.cpp b/tests/cxx/unit_tests/containers/case_insensitive_map.cpp similarity index 100% rename from tests/unit_tests/containers/case_insensitive_map.cpp rename to tests/cxx/unit_tests/containers/case_insensitive_map.cpp diff --git a/tests/unit_tests/containers/indexable_container_base.cpp b/tests/cxx/unit_tests/containers/indexable_container_base.cpp similarity index 100% rename from tests/unit_tests/containers/indexable_container_base.cpp rename to tests/cxx/unit_tests/containers/indexable_container_base.cpp diff --git a/tests/unit_tests/containers/math_set.cpp b/tests/cxx/unit_tests/containers/math_set.cpp similarity index 100% rename from tests/unit_tests/containers/math_set.cpp rename to tests/cxx/unit_tests/containers/math_set.cpp diff --git a/tests/unit_tests/containers/own_or_borrow.cpp b/tests/cxx/unit_tests/containers/own_or_borrow.cpp similarity index 100% rename from tests/unit_tests/containers/own_or_borrow.cpp rename to tests/cxx/unit_tests/containers/own_or_borrow.cpp diff --git a/tests/unit_tests/dsl/add.cpp b/tests/cxx/unit_tests/dsl/add.cpp similarity index 100% rename from tests/unit_tests/dsl/add.cpp rename to tests/cxx/unit_tests/dsl/add.cpp diff --git a/tests/unit_tests/dsl/binary_op.cpp b/tests/cxx/unit_tests/dsl/binary_op.cpp similarity index 100% rename from tests/unit_tests/dsl/binary_op.cpp rename to tests/cxx/unit_tests/dsl/binary_op.cpp diff --git a/tests/unit_tests/dsl/detail_/leaf_holder.cpp b/tests/cxx/unit_tests/dsl/detail_/leaf_holder.cpp similarity index 100% rename from tests/unit_tests/dsl/detail_/leaf_holder.cpp rename to tests/cxx/unit_tests/dsl/detail_/leaf_holder.cpp diff --git a/tests/unit_tests/dsl/divide.cpp b/tests/cxx/unit_tests/dsl/divide.cpp similarity index 100% rename from tests/unit_tests/dsl/divide.cpp rename to tests/cxx/unit_tests/dsl/divide.cpp diff --git a/tests/unit_tests/dsl/function_call.cpp b/tests/cxx/unit_tests/dsl/function_call.cpp similarity index 100% rename from tests/unit_tests/dsl/function_call.cpp rename to tests/cxx/unit_tests/dsl/function_call.cpp diff --git a/tests/unit_tests/dsl/leaf.cpp b/tests/cxx/unit_tests/dsl/leaf.cpp similarity index 100% rename from tests/unit_tests/dsl/leaf.cpp rename to tests/cxx/unit_tests/dsl/leaf.cpp diff --git a/tests/unit_tests/dsl/multiply.cpp b/tests/cxx/unit_tests/dsl/multiply.cpp similarity index 100% rename from tests/unit_tests/dsl/multiply.cpp rename to tests/cxx/unit_tests/dsl/multiply.cpp diff --git a/tests/unit_tests/dsl/n_ary_op.cpp b/tests/cxx/unit_tests/dsl/n_ary_op.cpp similarity index 100% rename from tests/unit_tests/dsl/n_ary_op.cpp rename to tests/cxx/unit_tests/dsl/n_ary_op.cpp diff --git a/tests/unit_tests/dsl/subtract.cpp b/tests/cxx/unit_tests/dsl/subtract.cpp similarity index 100% rename from tests/unit_tests/dsl/subtract.cpp rename to tests/cxx/unit_tests/dsl/subtract.cpp diff --git a/tests/unit_tests/dsl/term.cpp b/tests/cxx/unit_tests/dsl/term.cpp similarity index 100% rename from tests/unit_tests/dsl/term.cpp rename to tests/cxx/unit_tests/dsl/term.cpp diff --git a/tests/unit_tests/dsl/term_traits.cpp b/tests/cxx/unit_tests/dsl/term_traits.cpp similarity index 100% rename from tests/unit_tests/dsl/term_traits.cpp rename to tests/cxx/unit_tests/dsl/term_traits.cpp diff --git a/tests/unit_tests/dsl/test_dsl.hpp b/tests/cxx/unit_tests/dsl/test_dsl.hpp similarity index 100% rename from tests/unit_tests/dsl/test_dsl.hpp rename to tests/cxx/unit_tests/dsl/test_dsl.hpp diff --git a/tests/unit_tests/iter_tools/enumerate.cpp b/tests/cxx/unit_tests/iter_tools/enumerate.cpp similarity index 100% rename from tests/unit_tests/iter_tools/enumerate.cpp rename to tests/cxx/unit_tests/iter_tools/enumerate.cpp diff --git a/tests/unit_tests/iter_tools/range.cpp b/tests/cxx/unit_tests/iter_tools/range.cpp similarity index 100% rename from tests/unit_tests/iter_tools/range.cpp rename to tests/cxx/unit_tests/iter_tools/range.cpp diff --git a/tests/unit_tests/iter_tools/zip.cpp b/tests/cxx/unit_tests/iter_tools/zip.cpp similarity index 100% rename from tests/unit_tests/iter_tools/zip.cpp rename to tests/cxx/unit_tests/iter_tools/zip.cpp diff --git a/tests/unit_tests/iterators/bidirectional_iterator_base.cpp b/tests/cxx/unit_tests/iterators/bidirectional_iterator_base.cpp similarity index 100% rename from tests/unit_tests/iterators/bidirectional_iterator_base.cpp rename to tests/cxx/unit_tests/iterators/bidirectional_iterator_base.cpp diff --git a/tests/unit_tests/iterators/input_iterator_base.cpp b/tests/cxx/unit_tests/iterators/input_iterator_base.cpp similarity index 100% rename from tests/unit_tests/iterators/input_iterator_base.cpp rename to tests/cxx/unit_tests/iterators/input_iterator_base.cpp diff --git a/tests/unit_tests/iterators/offset_iterator.cpp b/tests/cxx/unit_tests/iterators/offset_iterator.cpp similarity index 100% rename from tests/unit_tests/iterators/offset_iterator.cpp rename to tests/cxx/unit_tests/iterators/offset_iterator.cpp diff --git a/tests/unit_tests/iterators/random_access_iterator_base.cpp b/tests/cxx/unit_tests/iterators/random_access_iterator_base.cpp similarity index 100% rename from tests/unit_tests/iterators/random_access_iterator_base.cpp rename to tests/cxx/unit_tests/iterators/random_access_iterator_base.cpp diff --git a/tests/unit_tests/mathematician/integer_utils.cpp b/tests/cxx/unit_tests/mathematician/integer_utils.cpp similarity index 100% rename from tests/unit_tests/mathematician/integer_utils.cpp rename to tests/cxx/unit_tests/mathematician/integer_utils.cpp diff --git a/tests/unit_tests/printing/demangler.cpp b/tests/cxx/unit_tests/printing/demangler.cpp similarity index 100% rename from tests/unit_tests/printing/demangler.cpp rename to tests/cxx/unit_tests/printing/demangler.cpp diff --git a/tests/unit_tests/printing/print_stl.cpp b/tests/cxx/unit_tests/printing/print_stl.cpp similarity index 100% rename from tests/unit_tests/printing/print_stl.cpp rename to tests/cxx/unit_tests/printing/print_stl.cpp diff --git a/tests/unit_tests/printing/word_wrap_stream.cpp b/tests/cxx/unit_tests/printing/word_wrap_stream.cpp similarity index 100% rename from tests/unit_tests/printing/word_wrap_stream.cpp rename to tests/cxx/unit_tests/printing/word_wrap_stream.cpp diff --git a/tests/unit_tests/strings/string_tools.cpp b/tests/cxx/unit_tests/strings/string_tools.cpp similarity index 100% rename from tests/unit_tests/strings/string_tools.cpp rename to tests/cxx/unit_tests/strings/string_tools.cpp diff --git a/tests/unit_tests/test_helpers.hpp b/tests/cxx/unit_tests/test_helpers.hpp similarity index 100% rename from tests/unit_tests/test_helpers.hpp rename to tests/cxx/unit_tests/test_helpers.hpp diff --git a/tests/unit_tests/test_main.cpp b/tests/cxx/unit_tests/test_main.cpp similarity index 100% rename from tests/unit_tests/test_main.cpp rename to tests/cxx/unit_tests/test_main.cpp diff --git a/tests/unit_tests/timer.cpp b/tests/cxx/unit_tests/timer.cpp similarity index 100% rename from tests/unit_tests/timer.cpp rename to tests/cxx/unit_tests/timer.cpp diff --git a/tests/unit_tests/type_traits/parameter_pack_traits.cpp b/tests/cxx/unit_tests/type_traits/parameter_pack_traits.cpp similarity index 100% rename from tests/unit_tests/type_traits/parameter_pack_traits.cpp rename to tests/cxx/unit_tests/type_traits/parameter_pack_traits.cpp diff --git a/tests/unit_tests/type_traits/tuple/count_type.cpp b/tests/cxx/unit_tests/type_traits/tuple/count_type.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/count_type.cpp rename to tests/cxx/unit_tests/type_traits/tuple/count_type.cpp diff --git a/tests/unit_tests/type_traits/tuple/has_type.cpp b/tests/cxx/unit_tests/type_traits/tuple/has_type.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/has_type.cpp rename to tests/cxx/unit_tests/type_traits/tuple/has_type.cpp diff --git a/tests/unit_tests/type_traits/tuple/is_tuple.cpp b/tests/cxx/unit_tests/type_traits/tuple/is_tuple.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/is_tuple.cpp rename to tests/cxx/unit_tests/type_traits/tuple/is_tuple.cpp diff --git a/tests/unit_tests/type_traits/tuple/tuple_cat.cpp b/tests/cxx/unit_tests/type_traits/tuple/tuple_cat.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/tuple_cat.cpp rename to tests/cxx/unit_tests/type_traits/tuple/tuple_cat.cpp diff --git a/tests/unit_tests/type_traits/tuple/tuple_product.cpp b/tests/cxx/unit_tests/type_traits/tuple/tuple_product.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/tuple_product.cpp rename to tests/cxx/unit_tests/type_traits/tuple/tuple_product.cpp diff --git a/tests/unit_tests/type_traits/tuple/tuple_utilities.cpp b/tests/cxx/unit_tests/type_traits/tuple/tuple_utilities.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/tuple_utilities.cpp rename to tests/cxx/unit_tests/type_traits/tuple/tuple_utilities.cpp diff --git a/tests/unit_tests/type_traits/tuple/variant.cpp b/tests/cxx/unit_tests/type_traits/tuple/variant.cpp similarity index 100% rename from tests/unit_tests/type_traits/tuple/variant.cpp rename to tests/cxx/unit_tests/type_traits/tuple/variant.cpp diff --git a/tests/unit_tests/type_traits/type_traits_extensions.cpp b/tests/cxx/unit_tests/type_traits/type_traits_extensions.cpp similarity index 100% rename from tests/unit_tests/type_traits/type_traits_extensions.cpp rename to tests/cxx/unit_tests/type_traits/type_traits_extensions.cpp diff --git a/tests/unit_tests/type_traits/variant/add_const.cpp b/tests/cxx/unit_tests/type_traits/variant/add_const.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/add_const.cpp rename to tests/cxx/unit_tests/type_traits/variant/add_const.cpp diff --git a/tests/unit_tests/type_traits/variant/cat.cpp b/tests/cxx/unit_tests/type_traits/variant/cat.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/cat.cpp rename to tests/cxx/unit_tests/type_traits/variant/cat.cpp diff --git a/tests/unit_tests/type_traits/variant/decay.cpp b/tests/cxx/unit_tests/type_traits/variant/decay.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/decay.cpp rename to tests/cxx/unit_tests/type_traits/variant/decay.cpp diff --git a/tests/unit_tests/type_traits/variant/has_type.cpp b/tests/cxx/unit_tests/type_traits/variant/has_type.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/has_type.cpp rename to tests/cxx/unit_tests/type_traits/variant/has_type.cpp diff --git a/tests/unit_tests/type_traits/variant/to_tuple.cpp b/tests/cxx/unit_tests/type_traits/variant/to_tuple.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/to_tuple.cpp rename to tests/cxx/unit_tests/type_traits/variant/to_tuple.cpp diff --git a/tests/unit_tests/type_traits/variant/tuple.cpp b/tests/cxx/unit_tests/type_traits/variant/tuple.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/tuple.cpp rename to tests/cxx/unit_tests/type_traits/variant/tuple.cpp diff --git a/tests/unit_tests/type_traits/variant/variant_product.cpp b/tests/cxx/unit_tests/type_traits/variant/variant_product.cpp similarity index 100% rename from tests/unit_tests/type_traits/variant/variant_product.cpp rename to tests/cxx/unit_tests/type_traits/variant/variant_product.cpp