From 1a6773a02f6e3dc326b3979dcfeba4d606c5d6f4 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 14:15:21 -0500
Subject: [PATCH 01/21] build overhauled

---
 CMakeLists.txt                                | 65 ++++++++---------
 cmake/get_nwx_cmake.cmake                     | 72 +++++++++++++++----
 {include => cxx/include}/utilities/README.md  |  0
 .../containers/case_insensitive_map.hpp       |  0
 .../containers/indexable_container_base.hpp   |  0
 .../utilities/containers/math_set.hpp         |  0
 .../utilities/containers/own_or_borrow.hpp    |  0
 .../include}/utilities/dsl/add.hpp            |  0
 .../include}/utilities/dsl/binary_op.hpp      |  0
 .../utilities/dsl/detail_/leaf_holder.hpp     |  0
 .../include}/utilities/dsl/divide.hpp         |  0
 .../include}/utilities/dsl/dsl.hpp            |  0
 .../include}/utilities/dsl/dsl_fwd.hpp        |  0
 .../include}/utilities/dsl/dsl_traits.hpp     |  0
 .../include}/utilities/dsl/function_call.hpp  |  0
 .../include}/utilities/dsl/leaf.hpp           |  0
 .../include}/utilities/dsl/multiply.hpp       |  0
 .../include}/utilities/dsl/n_ary_op.hpp       |  0
 .../include}/utilities/dsl/subtract.hpp       |  0
 .../include}/utilities/dsl/term.hpp           |  0
 .../include}/utilities/dsl/term_traits.hpp    |  0
 .../include}/utilities/iter_tools.hpp         |  0
 .../utilities/iter_tools/enumerate.hpp        |  0
 .../include}/utilities/iter_tools/range.hpp   |  0
 .../include}/utilities/iter_tools/zip.hpp     |  0
 .../include}/utilities/iterators/README.md    |  0
 .../iterators/bidirectional_iterator_base.hpp |  0
 .../iterators/input_iterator_base.hpp         |  0
 .../utilities/iterators/offset_iterator.hpp   |  0
 .../iterators/random_access_iterator_base.hpp |  0
 .../utilities/mathematician/integer_utils.hpp |  0
 .../include}/utilities/printing/demangler.hpp |  0
 .../include}/utilities/printing/print_stl.hpp |  0
 .../include}/utilities/printing/print_stl.ipp |  0
 .../utilities/printing/word_wrap_stream.hpp   |  0
 .../utilities/strings/string_tools.hpp        |  0
 {include => cxx/include}/utilities/timer.hpp  |  0
 .../utilities/type_traits/is_printable.hpp    |  0
 .../type_traits/parameter_pack_traits.hpp     |  0
 .../type_traits/tuple/count_type.hpp          |  0
 .../utilities/type_traits/tuple/has_type.hpp  |  0
 .../utilities/type_traits/tuple/is_tuple.hpp  |  0
 .../utilities/type_traits/tuple/tuple.hpp     |  0
 .../utilities/type_traits/tuple/tuple_cat.hpp |  0
 .../type_traits/tuple/tuple_product.hpp       |  0
 .../type_traits/tuple/tuple_utilities.hpp     |  0
 .../utilities/type_traits/tuple/variant.hpp   |  0
 .../type_traits/type_traits_extensions.hpp    |  0
 .../type_traits/variant/add_const.hpp         |  0
 .../utilities/type_traits/variant/cat.hpp     |  0
 .../utilities/type_traits/variant/decay.hpp   |  0
 .../type_traits/variant/has_type.hpp          |  0
 .../type_traits/variant/to_tuple.hpp          |  0
 .../utilities/type_traits/variant/tuple.hpp   |  0
 .../utilities/type_traits/variant/variant.hpp |  0
 .../type_traits/variant/variant_product.hpp   |  0
 .../src}/utilities/printing/demangler.cpp     |  0
 pyproject.toml                                | 44 ++++++++++++
 tests/{ => cxx}/unit_tests/catch.hpp          |  0
 .../containers/case_insensitive_map.cpp       |  0
 .../containers/indexable_container_base.cpp   |  0
 .../unit_tests/containers/math_set.cpp        |  0
 .../unit_tests/containers/own_or_borrow.cpp   |  0
 tests/{ => cxx}/unit_tests/dsl/add.cpp        |  0
 tests/{ => cxx}/unit_tests/dsl/binary_op.cpp  |  0
 .../unit_tests/dsl/detail_/leaf_holder.cpp    |  0
 tests/{ => cxx}/unit_tests/dsl/divide.cpp     |  0
 .../unit_tests/dsl/function_call.cpp          |  0
 tests/{ => cxx}/unit_tests/dsl/leaf.cpp       |  0
 tests/{ => cxx}/unit_tests/dsl/multiply.cpp   |  0
 tests/{ => cxx}/unit_tests/dsl/n_ary_op.cpp   |  0
 tests/{ => cxx}/unit_tests/dsl/subtract.cpp   |  0
 tests/{ => cxx}/unit_tests/dsl/term.cpp       |  0
 .../{ => cxx}/unit_tests/dsl/term_traits.cpp  |  0
 tests/{ => cxx}/unit_tests/dsl/test_dsl.hpp   |  0
 .../unit_tests/iter_tools/enumerate.cpp       |  0
 .../{ => cxx}/unit_tests/iter_tools/range.cpp |  0
 tests/{ => cxx}/unit_tests/iter_tools/zip.cpp |  0
 .../iterators/bidirectional_iterator_base.cpp |  0
 .../iterators/input_iterator_base.cpp         |  0
 .../unit_tests/iterators/offset_iterator.cpp  |  0
 .../iterators/random_access_iterator_base.cpp |  0
 .../mathematician/integer_utils.cpp           |  0
 .../unit_tests/printing/demangler.cpp         |  0
 .../unit_tests/printing/print_stl.cpp         |  0
 .../unit_tests/printing/word_wrap_stream.cpp  |  0
 .../unit_tests/strings/string_tools.cpp       |  0
 tests/{ => cxx}/unit_tests/test_helpers.hpp   |  0
 tests/{ => cxx}/unit_tests/test_main.cpp      |  0
 tests/{ => cxx}/unit_tests/timer.cpp          |  0
 .../type_traits/parameter_pack_traits.cpp     |  0
 .../type_traits/tuple/count_type.cpp          |  0
 .../unit_tests/type_traits/tuple/has_type.cpp |  0
 .../unit_tests/type_traits/tuple/is_tuple.cpp |  0
 .../type_traits/tuple/tuple_cat.cpp           |  0
 .../type_traits/tuple/tuple_product.cpp       |  0
 .../type_traits/tuple/tuple_utilities.cpp     |  0
 .../unit_tests/type_traits/tuple/variant.cpp  |  0
 .../type_traits/type_traits_extensions.cpp    |  0
 .../type_traits/variant/add_const.cpp         |  0
 .../unit_tests/type_traits/variant/cat.cpp    |  0
 .../unit_tests/type_traits/variant/decay.cpp  |  0
 .../type_traits/variant/has_type.cpp          |  0
 .../type_traits/variant/to_tuple.cpp          |  0
 .../unit_tests/type_traits/variant/tuple.cpp  |  0
 .../type_traits/variant/variant_product.cpp   |  0
 106 files changed, 133 insertions(+), 48 deletions(-)
 rename {include => cxx/include}/utilities/README.md (100%)
 rename {include => cxx/include}/utilities/containers/case_insensitive_map.hpp (100%)
 rename {include => cxx/include}/utilities/containers/indexable_container_base.hpp (100%)
 rename {include => cxx/include}/utilities/containers/math_set.hpp (100%)
 rename {include => cxx/include}/utilities/containers/own_or_borrow.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/add.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/binary_op.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/detail_/leaf_holder.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/divide.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/dsl.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/dsl_fwd.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/dsl_traits.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/function_call.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/leaf.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/multiply.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/n_ary_op.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/subtract.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/term.hpp (100%)
 rename {include => cxx/include}/utilities/dsl/term_traits.hpp (100%)
 rename {include => cxx/include}/utilities/iter_tools.hpp (100%)
 rename {include => cxx/include}/utilities/iter_tools/enumerate.hpp (100%)
 rename {include => cxx/include}/utilities/iter_tools/range.hpp (100%)
 rename {include => cxx/include}/utilities/iter_tools/zip.hpp (100%)
 rename {include => cxx/include}/utilities/iterators/README.md (100%)
 rename {include => cxx/include}/utilities/iterators/bidirectional_iterator_base.hpp (100%)
 rename {include => cxx/include}/utilities/iterators/input_iterator_base.hpp (100%)
 rename {include => cxx/include}/utilities/iterators/offset_iterator.hpp (100%)
 rename {include => cxx/include}/utilities/iterators/random_access_iterator_base.hpp (100%)
 rename {include => cxx/include}/utilities/mathematician/integer_utils.hpp (100%)
 rename {include => cxx/include}/utilities/printing/demangler.hpp (100%)
 rename {include => cxx/include}/utilities/printing/print_stl.hpp (100%)
 rename {include => cxx/include}/utilities/printing/print_stl.ipp (100%)
 rename {include => cxx/include}/utilities/printing/word_wrap_stream.hpp (100%)
 rename {include => cxx/include}/utilities/strings/string_tools.hpp (100%)
 rename {include => cxx/include}/utilities/timer.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/is_printable.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/parameter_pack_traits.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/count_type.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/has_type.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/is_tuple.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/tuple.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/tuple_cat.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/tuple_product.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/tuple_utilities.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/tuple/variant.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/type_traits_extensions.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/add_const.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/cat.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/decay.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/has_type.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/to_tuple.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/tuple.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/variant.hpp (100%)
 rename {include => cxx/include}/utilities/type_traits/variant/variant_product.hpp (100%)
 rename {src => cxx/src}/utilities/printing/demangler.cpp (100%)
 create mode 100644 pyproject.toml
 rename tests/{ => cxx}/unit_tests/catch.hpp (100%)
 rename tests/{ => cxx}/unit_tests/containers/case_insensitive_map.cpp (100%)
 rename tests/{ => cxx}/unit_tests/containers/indexable_container_base.cpp (100%)
 rename tests/{ => cxx}/unit_tests/containers/math_set.cpp (100%)
 rename tests/{ => cxx}/unit_tests/containers/own_or_borrow.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/add.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/binary_op.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/detail_/leaf_holder.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/divide.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/function_call.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/leaf.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/multiply.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/n_ary_op.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/subtract.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/term.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/term_traits.cpp (100%)
 rename tests/{ => cxx}/unit_tests/dsl/test_dsl.hpp (100%)
 rename tests/{ => cxx}/unit_tests/iter_tools/enumerate.cpp (100%)
 rename tests/{ => cxx}/unit_tests/iter_tools/range.cpp (100%)
 rename tests/{ => cxx}/unit_tests/iter_tools/zip.cpp (100%)
 rename tests/{ => cxx}/unit_tests/iterators/bidirectional_iterator_base.cpp (100%)
 rename tests/{ => cxx}/unit_tests/iterators/input_iterator_base.cpp (100%)
 rename tests/{ => cxx}/unit_tests/iterators/offset_iterator.cpp (100%)
 rename tests/{ => cxx}/unit_tests/iterators/random_access_iterator_base.cpp (100%)
 rename tests/{ => cxx}/unit_tests/mathematician/integer_utils.cpp (100%)
 rename tests/{ => cxx}/unit_tests/printing/demangler.cpp (100%)
 rename tests/{ => cxx}/unit_tests/printing/print_stl.cpp (100%)
 rename tests/{ => cxx}/unit_tests/printing/word_wrap_stream.cpp (100%)
 rename tests/{ => cxx}/unit_tests/strings/string_tools.cpp (100%)
 rename tests/{ => cxx}/unit_tests/test_helpers.hpp (100%)
 rename tests/{ => cxx}/unit_tests/test_main.cpp (100%)
 rename tests/{ => cxx}/unit_tests/timer.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/parameter_pack_traits.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/count_type.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/has_type.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/is_tuple.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/tuple_cat.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/tuple_product.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/tuple_utilities.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/tuple/variant.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/type_traits_extensions.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/add_const.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/cat.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/decay.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/has_type.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/to_tuple.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/tuple.cpp (100%)
 rename tests/{ => cxx}/unit_tests/type_traits/variant/variant_product.cpp (100%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 0cc453f9..496c606c 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 +14,39 @@
 
 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 "${CMAKE_CURRENT_LIST_DIR}/src")
-
-nwx_cxx_api_docs("${UTILITIES_SOURCE_DIR}" "${UTILITIES_INCLUDE_DIR}")
-
-### Options ###
-cmaize_option_list(
-    BUILD_TESTING OFF "Should we build the tests?"
-)
 
-cmaize_add_library(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${UTILITIES_SOURCE_DIR}/${PROJECT_NAME}"
-    INCLUDE_DIRS "${UTILITIES_INCLUDE_DIR}/${PROJECT_NAME}"
-)
-
-if("${BUILD_TESTING}")
-    set(UTILITIES_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/unit_tests")
+include(disable_in_source_builds)
+set(CMAKE_CXX_STANDARD 20)
+set(CMAKE_CXX_SCAN_FOR_MODULES OFF)
 
-    include(get_catch2)
+option(BUILD_TESTING "Whether to build the unit tests" OFF)
 
-    cmaize_add_tests(
-        test_unit_${PROJECT_NAME}
-        SOURCE_DIR "${UTILITIES_TEST_DIR}"
-        INCLUDE_DIRS "${UTILITIES_SOURCE_DIR}/${PROJECT_NAME}"
-        DEPENDS Catch2 ${PROJECT_NAME}
+# Define the documentation target
+include(nwx_cxx_api_docs)
+nwx_cxx_api_docs("cxx/include" "cxx/src")
+
+# Build the library
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src")
+
+# Register the C++ tests
+if(BUILD_TESTING)
+    include(catch2_tests_from_dir)
+    catch2_tests_from_dir(
+        "unit_test_${PROJECT_NAME}"
+        "tests/cxx/unit_tests"
+        ${PROJECT_NAME}
+    )
+    target_include_directories(
+        "unit_test_${PROJECT_NAME}" PRIVATE
+        "${CMAKE_CURRENT_LIST_DIR}/cxx/src"
     )
 endif()
-
-cmaize_add_package(${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..b8d06644
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,44 @@
+# 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",
+    "nwchemex-nwxcmake @ git+https://github.com/NWChemEx/NWXCMake",
+]
+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"
+
+[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 = ["-DBUILD_TESTING=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

From df26bf2623c68206ef65136d2a40b6a094f93cdc Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 15:49:41 -0500
Subject: [PATCH 02/21] refactor CMake

---
 CMakeLists.txt | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 496c606c..3ccb948c 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -44,9 +44,6 @@ if(BUILD_TESTING)
         "unit_test_${PROJECT_NAME}"
         "tests/cxx/unit_tests"
         ${PROJECT_NAME}
-    )
-    target_include_directories(
-        "unit_test_${PROJECT_NAME}" PRIVATE
-        "${CMAKE_CURRENT_LIST_DIR}/cxx/src"
+        PRIVATE_INCLUDES cxx/src
     )
 endif()

From 411eedbec1fc31ee14ee9505784edd055b8590a6 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 6 Jul 2026 15:16:18 -0500
Subject: [PATCH 03/21] code refactorization

---
 CMakeLists.txt | 21 ++++++++-------------
 1 file changed, 8 insertions(+), 13 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 3ccb948c..7ccfbd40 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -24,10 +24,7 @@ nwx_set_version(utilities_version "${CMAKE_CURRENT_LIST_DIR}")
 project(utilities VERSION "${utilities_version}" LANGUAGES CXX)
 
 include(disable_in_source_builds)
-set(CMAKE_CXX_STANDARD 20)
-set(CMAKE_CXX_SCAN_FOR_MODULES OFF)
-
-option(BUILD_TESTING "Whether to build the unit tests" OFF)
+include(set_default_nwx_options)
 
 # Define the documentation target
 include(nwx_cxx_api_docs)
@@ -38,12 +35,10 @@ include(nwx_library)
 nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src")
 
 # Register the C++ tests
-if(BUILD_TESTING)
-    include(catch2_tests_from_dir)
-    catch2_tests_from_dir(
-        "unit_test_${PROJECT_NAME}"
-        "tests/cxx/unit_tests"
-        ${PROJECT_NAME}
-        PRIVATE_INCLUDES cxx/src
-    )
-endif()
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    "unit_test_${PROJECT_NAME}"
+    "tests/cxx/unit_tests"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)

From ab461030e301d119c2ae0376a51ce8f0ab97c189 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 7 Jul 2026 09:25:19 -0500
Subject: [PATCH 04/21] add mac files to gitignore

---
 .gitignore | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitignore b/.gitignore
index 803d6f08..e4f5b6b8 100644
--- a/.gitignore
+++ b/.gitignore
@@ -46,3 +46,6 @@ install/
 
 # Users commonly store their specific CMake settings in a toolchain file
 toolchain.cmake
+
+# These are MacOS files
+.DS_Store
\ No newline at end of file

From d4612ccd99ffba19a74d8cae8513a9ae0ff709b6 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:17:09 -0500
Subject: [PATCH 05/21] Retarget NWChemEx/ -> ryanmrichard/ for fork testing;
 adopt test_nwx_cmake_build

Fork-test-only commit: points merge.yaml/pull_request.yaml at the
ryanmrichard/.github fork's reusable workflows instead of the real
NWChemEx/.github, triggers off build_overhaul (this fork's working
branch), and swaps the older test_nwx_library job for
test_nwx_cmake_build (run_python_tests disabled; no Python bindings
on this branch yet).
---
 .github/workflows/merge.yaml        |  6 +++---
 .github/workflows/pull_request.yaml | 12 ++++++------
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 9e3ee141..34e3b0df 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -18,15 +18,15 @@ name: Merge Workflow
 on:
   push:
     branches:
-      - master
+      - build_overhaul
 
 jobs:
   tag-commit:
-    uses: NWChemEx/.github/.github/workflows/tag.yaml@master
+    uses: ryanmrichard/.github/.github/workflows/tag.yaml@master
     secrets: inherit
 
   deploy_nwx_docs:
-    uses: NWChemEx/.github/.github/workflows/deploy_nwx_docs.yaml@master
+    uses: ryanmrichard/.github/.github/workflows/deploy_nwx_docs.yaml@master
     with:
       doc_target: "utilities_cxx_api"
     secrets: inherit
diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml
index dc0b00c0..93c32f43 100644
--- a/.github/workflows/pull_request.yaml
+++ b/.github/workflows/pull_request.yaml
@@ -18,18 +18,18 @@ name: Pull Request Workflow
 on:
   pull_request:
     branches:
-      - master
+      - build_overhaul
 
 jobs:
   check_formatting:
-    uses: NWChemEx/.github/.github/workflows/check_formatting.yaml@master
+    uses: ryanmrichard/.github/.github/workflows/check_formatting.yaml@master
 
   test_nwx_docs:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_docs.yaml@master
+    uses: ryanmrichard/.github/.github/workflows/test_nwx_docs.yaml@master
     with:
       doc_target: "utilities_cxx_api"
 
-  test_library:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
+  test_cmake_build:
+    uses: ryanmrichard/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
+      run_python_tests: "false"

From e6cf406e25877d5451d5094e402a1f32f913755f Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:21:06 -0500
Subject: [PATCH 06/21] Trigger CI (diagnostic empty commit)


From 532a514ded765f08317a7a03885fc442c396fa05 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:23:27 -0500
Subject: [PATCH 07/21] Trigger CI now that fork workflows are enabled


From 623a3d0405e9a9a3f6017680d892193c60e82f69 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:27:58 -0500
Subject: [PATCH 08/21] Retarget NWXCMake FetchContent fallback to
 ryanmrichard/ for fork testing

The nwx_set_version refactor this branch depends on only exists on
ryanmrichard/NWXCMake's master (fork-tested); NWChemEx/NWXCMake's
master doesn't have it yet, so the git-fallback FetchContent needs to
point at the fork too, same as the CI workflow retargeting.
---
 cmake/get_nwx_cmake.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake
index 26b614ec..275cb94b 100644
--- a/cmake/get_nwx_cmake.cmake
+++ b/cmake/get_nwx_cmake.cmake
@@ -57,7 +57,7 @@ macro(get_nwx_cmake)
             include(FetchContent)
             FetchContent_Declare(
                 nwx_cmake
-                GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
+                GIT_REPOSITORY https://github.com/ryanmrichard/NWXCMake
             )
             FetchContent_MakeAvailable(nwx_cmake)
             set(_gnc_resolved "${nwx_cmake_SOURCE_DIR}/cmake")

From e795616365c14e47714bc7fd1373d67494065906 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:32:58 -0500
Subject: [PATCH 09/21] Add trailing newline to .gitignore (pre-commit
 end-of-file-fixer)

---
 .gitignore | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index e4f5b6b8..d32658fd 100644
--- a/.gitignore
+++ b/.gitignore
@@ -48,4 +48,4 @@ install/
 toolchain.cmake
 
 # These are MacOS files
-.DS_Store
\ No newline at end of file
+.DS_Store

From 7e25f1b0cb80d99c69eadd27d867f77bd16d945c Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:42:47 -0500
Subject: [PATCH 10/21] Add TestPyPI publish job to merge.yaml; retarget
 NWXCMake build dep to fork

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
---
 .github/workflows/merge.yaml | 25 +++++++++++++++++++++++++
 pyproject.toml               |  2 +-
 2 files changed, 26 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 34e3b0df..2c26a1e0 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -30,3 +30,28 @@ jobs:
     with:
       doc_target: "utilities_cxx_api"
     secrets: inherit
+
+  platform_matrix:
+    uses: ryanmrichard/.github/.github/workflows/platform_matrix.yaml@master
+
+  deploy_to_pypi:
+    needs: [tag-commit, platform_matrix]
+    strategy:
+      fail-fast: false
+      matrix:
+        include: ${{ fromJSON(needs.platform_matrix.outputs.release_matrix) }}
+    runs-on: ${{ matrix.os }}
+    permissions:
+      id-token: write
+    steps:
+      - name: Build PyPI Distribution
+        uses: ryanmrichard/.github/.github/actions/build_pypi_dist@master
+        with:
+          cibw_build: ${{ matrix.cibw_build }}
+          build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/
+          repository-url: https://test.pypi.org/legacy/
diff --git a/pyproject.toml b/pyproject.toml
index b8d06644..04e69b1f 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -16,7 +16,7 @@
 requires = [
     "scikit-build-core>=0.10",
     "setuptools-scm>=8",
-    "nwchemex-nwxcmake @ git+https://github.com/NWChemEx/NWXCMake",
+    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
 ]
 build-backend = "scikit_build_core.build"
 

From 1709f7ab8a36c9d1255fa72538e213d5d12023fc Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:47:49 -0500
Subject: [PATCH 11/21] Use shared deploy_to_pypi.yaml (fixes macOS-leg publish
 failure)

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
---
 .github/workflows/merge.yaml | 26 +++-----------------------
 1 file changed, 3 insertions(+), 23 deletions(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 2c26a1e0..03ddb20f 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -31,27 +31,7 @@ jobs:
       doc_target: "utilities_cxx_api"
     secrets: inherit
 
-  platform_matrix:
-    uses: ryanmrichard/.github/.github/workflows/platform_matrix.yaml@master
-
   deploy_to_pypi:
-    needs: [tag-commit, platform_matrix]
-    strategy:
-      fail-fast: false
-      matrix:
-        include: ${{ fromJSON(needs.platform_matrix.outputs.release_matrix) }}
-    runs-on: ${{ matrix.os }}
-    permissions:
-      id-token: write
-    steps:
-      - name: Build PyPI Distribution
-        uses: ryanmrichard/.github/.github/actions/build_pypi_dist@master
-        with:
-          cibw_build: ${{ matrix.cibw_build }}
-          build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
-
-      - name: Publish to PyPI
-        uses: pypa/gh-action-pypi-publish@release/v1
-        with:
-          packages-dir: dist/
-          repository-url: https://test.pypi.org/legacy/
+    needs: tag-commit
+    uses: ryanmrichard/.github/.github/workflows/deploy_to_pypi.yaml@master
+    secrets: inherit

From 6e9ea0857f0c16dde0def64739faee8dde6c3087 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:53:06 -0500
Subject: [PATCH 12/21] Inline deploy_to_pypi (reusable workflows unsupported
 by PyPI trusted publishing)

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
---
 .github/workflows/merge.yaml | 47 +++++++++++++++++++++++++++++++++---
 1 file changed, 44 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 03ddb20f..2003f7b8 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -31,7 +31,48 @@ jobs:
       doc_target: "utilities_cxx_api"
     secrets: inherit
 
+  platform_matrix:
+    uses: ryanmrichard/.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: ryanmrichard/.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: tag-commit
-    uses: ryanmrichard/.github/.github/workflows/deploy_to_pypi.yaml@master
-    secrets: inherit
+    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/
+          repository-url: https://test.pypi.org/legacy/

From 6a7ef996fd0a4be68c14355b6b4fc9db8c8daa21 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 11:28:31 -0500
Subject: [PATCH 13/21] update pyproject.toml

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 04e69b1f..957873f8 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -41,4 +41,4 @@ fallback_version = "0.0.0"
 # For editable (developer) installs, also build the tests.
 [[tool.scikit-build.overrides]]
 if.state = "editable"
-cmake.args = ["-DBUILD_TESTING=ON"]
+cmake.args = ["-DDEVELOPER_SETUP=ON"]

From 14f257614a99979fae81f948add183dbf987f6ca Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 12:16:17 -0500
Subject: [PATCH 14/21] add pre-commit to gitignore

---
 .gitignore | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitignore b/.gitignore
index d32658fd..204f627b 100644
--- a/.gitignore
+++ b/.gitignore
@@ -49,3 +49,6 @@ toolchain.cmake
 
 # These are MacOS files
 .DS_Store
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

From 34371f0be6e68c4e36371514e5a05dad98d8431e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 12:26:48 -0500
Subject: [PATCH 15/21] update pyproject.toml

---
 pyproject.toml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/pyproject.toml b/pyproject.toml
index 957873f8..081345a2 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -27,6 +27,9 @@ description = "General-purpose C++ utilities for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 
+[project.optional-dependencies]
+dev = ["pre-commit"]
+
 [tool.scikit-build]
 metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
 cmake.build-type = "Release"

From 9dba6ebe7cfef269420799b9f95ad159db758ba4 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 4 Aug 2026 11:52:20 -0500
Subject: [PATCH 16/21] adds python build

---
 .github/workflows/pull_request.yaml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml
index 93c32f43..2f02e26b 100644
--- a/.github/workflows/pull_request.yaml
+++ b/.github/workflows/pull_request.yaml
@@ -33,3 +33,6 @@ jobs:
     uses: ryanmrichard/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
       run_python_tests: "false"
+
+  test_pip_build:
+    uses: ryanmrichard/.github/.github/workflows/test_nwx_pip_build.yaml@master

From 07286ce325c64c00abbfb554bd40cdb999455b0d Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 4 Aug 2026 21:45:35 -0500
Subject: [PATCH 17/21] move nwxcmake/pybind11 to project

---
 pyproject.toml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 081345a2..649a442b 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -16,7 +16,6 @@
 requires = [
     "scikit-build-core>=0.10",
     "setuptools-scm>=8",
-    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
 ]
 build-backend = "scikit_build_core.build"
 
@@ -26,6 +25,9 @@ dynamic = ["version"]
 description = "General-purpose C++ utilities for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
+dependencies = [
+    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
+]
 
 [project.optional-dependencies]
 dev = ["pre-commit"]

From defa4ad9bf751f14b462958fcc5a3a82585c4205 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 10:32:29 -0500
Subject: [PATCH 18/21] update nightly

---
 .github/workflows/nightly.yaml | 13 ++++++++++---
 1 file changed, 10 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/nightly.yaml b/.github/workflows/nightly.yaml
index 13a475e6..f763743d 100644
--- a/.github/workflows/nightly.yaml
+++ b/.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: ryanmrichard/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
-      compilers: '["gcc-14", "clang-18"]'
+      run_python_tests: "false"
+
+  test_pip_build:
+    uses: ryanmrichard/.github/.github/workflows/test_nwx_pip_build.yaml@master

From 96099792c67e89f74c4844562b57d55fc67ab9f4 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 14:34:36 -0500
Subject: [PATCH 19/21] Migrate CI and dependencies from ryanmrichard to
 NWChemEx

Repoints this repo's workflows at NWChemEx/.github (landed in
NWChemEx/.github#187) instead of the ryanmrichard fork they were
developed against, and switches merge.yaml's and pull_request.yaml's
branch triggers from build_overhaul to master now that master is the
ecosystem's working branch.

Drops the test.pypi.org repository-url override on the merge
workflow's publish step, so a merge to master publishes to real PyPI
-- nwchemex-utilities is free there and a trusted publisher has been
registered for it.

get_nwx_cmake.cmake's FetchContent fallback and pyproject.toml's
runtime dependency both repoint at NWChemEx/NWXCMake; the latter also
switches from a git+ dependency to a published floor
(nwchemex-nwxcmake>=0.1.0), now that NWXCMake has an actual PyPI
release to pin against.
---
 .github/workflows/merge.yaml        | 11 +++++------
 .github/workflows/nightly.yaml      |  4 ++--
 .github/workflows/pull_request.yaml | 10 +++++-----
 cmake/get_nwx_cmake.cmake           |  2 +-
 pyproject.toml                      |  2 +-
 5 files changed, 14 insertions(+), 15 deletions(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 2003f7b8..ab6973ad 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -18,21 +18,21 @@ name: Merge Workflow
 on:
   push:
     branches:
-      - build_overhaul
+      - master
 
 jobs:
   tag-commit:
-    uses: ryanmrichard/.github/.github/workflows/tag.yaml@master
+    uses: NWChemEx/.github/.github/workflows/tag.yaml@master
     secrets: inherit
 
   deploy_nwx_docs:
-    uses: ryanmrichard/.github/.github/workflows/deploy_nwx_docs.yaml@master
+    uses: NWChemEx/.github/.github/workflows/deploy_nwx_docs.yaml@master
     with:
       doc_target: "utilities_cxx_api"
     secrets: inherit
 
   platform_matrix:
-    uses: ryanmrichard/.github/.github/workflows/platform_matrix.yaml@master
+    uses: NWChemEx/.github/.github/workflows/platform_matrix.yaml@master
 
   build_pypi_dist:
     needs: [tag-commit, platform_matrix]
@@ -43,7 +43,7 @@ jobs:
     runs-on: ${{ matrix.os }}
     steps:
       - name: Build PyPI Distribution
-        uses: ryanmrichard/.github/.github/actions/build_pypi_dist@master
+        uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
         with:
           cibw_build: ${{ matrix.cibw_build }}
           build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
@@ -75,4 +75,3 @@ jobs:
         uses: pypa/gh-action-pypi-publish@release/v1
         with:
           packages-dir: dist/
-          repository-url: https://test.pypi.org/legacy/
diff --git a/.github/workflows/nightly.yaml b/.github/workflows/nightly.yaml
index f763743d..85a6ad39 100644
--- a/.github/workflows/nightly.yaml
+++ b/.github/workflows/nightly.yaml
@@ -25,9 +25,9 @@ on:
 
 jobs:
   test_cmake_build:
-    uses: ryanmrichard/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
       run_python_tests: "false"
 
   test_pip_build:
-    uses: ryanmrichard/.github/.github/workflows/test_nwx_pip_build.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master
diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml
index 2f02e26b..4314d9bf 100644
--- a/.github/workflows/pull_request.yaml
+++ b/.github/workflows/pull_request.yaml
@@ -18,21 +18,21 @@ name: Pull Request Workflow
 on:
   pull_request:
     branches:
-      - build_overhaul
+      - master
 
 jobs:
   check_formatting:
-    uses: ryanmrichard/.github/.github/workflows/check_formatting.yaml@master
+    uses: NWChemEx/.github/.github/workflows/check_formatting.yaml@master
 
   test_nwx_docs:
-    uses: ryanmrichard/.github/.github/workflows/test_nwx_docs.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_docs.yaml@master
     with:
       doc_target: "utilities_cxx_api"
 
   test_cmake_build:
-    uses: ryanmrichard/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
     with:
       run_python_tests: "false"
 
   test_pip_build:
-    uses: ryanmrichard/.github/.github/workflows/test_nwx_pip_build.yaml@master
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master
diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake
index 275cb94b..26b614ec 100644
--- a/cmake/get_nwx_cmake.cmake
+++ b/cmake/get_nwx_cmake.cmake
@@ -57,7 +57,7 @@ macro(get_nwx_cmake)
             include(FetchContent)
             FetchContent_Declare(
                 nwx_cmake
-                GIT_REPOSITORY https://github.com/ryanmrichard/NWXCMake
+                GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
             )
             FetchContent_MakeAvailable(nwx_cmake)
             set(_gnc_resolved "${nwx_cmake_SOURCE_DIR}/cmake")
diff --git a/pyproject.toml b/pyproject.toml
index 649a442b..1802b514 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -26,7 +26,7 @@ description = "General-purpose C++ utilities for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
-    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
+    "nwchemex-nwxcmake>=0.1.0",
 ]
 
 [project.optional-dependencies]

From 662475c450dbcd6dfab51d2651835bd6b0f888c2 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 14:39:29 -0500
Subject: [PATCH 20/21] Fix CI: skip pytest in test_pip_build (no python test
 suite)

test_pip_build was failing with "pytest: command not found" -- this
repo has no tests/ directory and its dev extra doesn't even include
pytest, but test_nwx_pip_build.yaml runs pytest by default. Set
run_python_tests: "false" here too, matching the override
test_cmake_build already had. Same fix in nightly.yaml, which mirrors
pull_request.yaml's job list but has never actually run (GitHub only
fires schedule triggers from the default branch, which this repo is
only just becoming).
---
 .github/workflows/nightly.yaml      | 2 ++
 .github/workflows/pull_request.yaml | 2 ++
 2 files changed, 4 insertions(+)

diff --git a/.github/workflows/nightly.yaml b/.github/workflows/nightly.yaml
index 85a6ad39..5e4aacca 100644
--- a/.github/workflows/nightly.yaml
+++ b/.github/workflows/nightly.yaml
@@ -31,3 +31,5 @@ jobs:
 
   test_pip_build:
     uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master
+    with:
+      run_python_tests: "false"
diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml
index 4314d9bf..d191d089 100644
--- a/.github/workflows/pull_request.yaml
+++ b/.github/workflows/pull_request.yaml
@@ -36,3 +36,5 @@ jobs:
 
   test_pip_build:
     uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master
+    with:
+      run_python_tests: "false"

From 61f302ac475c378c730321559d006b58f4d122e3 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 14:44:27 -0500
Subject: [PATCH 21/21] Fix CI: also skip ctest in test_pip_build (no
 editable-only DEVELOPER_SETUP)

Setting run_python_tests: "false" switches pip_build's install to the
non-editable "pip install ." path. This repo's pyproject.toml only
sets -DDEVELOPER_SETUP=ON for an *editable* install (the
[[tool.scikit-build.overrides]] with if.state = "editable"), and
DEVELOPER_SETUP is what actually wires up the CMake test targets --
BUILD_TESTING alone isn't enough. So the non-editable install builds
with zero CTest tests registered, and run_cmake_tests (still
defaulting to "true") then fails with "zero CTest tests were found".

test_cmake_build already exercises the real CTest suite directly
(DEVELOPER_SETUP=ON unconditionally there), so test_pip_build doesn't
need to duplicate it -- set run_cmake_tests: "false" too, so this job
only verifies that a plain `pip install .` succeeds.
---
 .github/workflows/nightly.yaml      | 1 +
 .github/workflows/pull_request.yaml | 1 +
 2 files changed, 2 insertions(+)

diff --git a/.github/workflows/nightly.yaml b/.github/workflows/nightly.yaml
index 5e4aacca..1ba6e517 100644
--- a/.github/workflows/nightly.yaml
+++ b/.github/workflows/nightly.yaml
@@ -33,3 +33,4 @@ jobs:
     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 d191d089..7dc1c360 100644
--- a/.github/workflows/pull_request.yaml
+++ b/.github/workflows/pull_request.yaml
@@ -38,3 +38,4 @@ jobs:
     uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master
     with:
       run_python_tests: "false"
+      run_cmake_tests: "false"