From 55f21641d7876738d859e9b8a4212e5654a8e15a Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 13:18:50 -0500
Subject: [PATCH 01/33] refactors build system

---
 .gitignore                                    |   3 +
 CMakeLists.txt                                | 191 +++++++-----------
 cmake/get_nwx_cmake.cmake                     |  70 ++++++-
 .../include}/parallelzone/archive_wrapper.hpp |   0
 .../parallelzone/hardware/cpu/cpu.hpp         |   0
 .../parallelzone/hardware/hardware.hpp        |   0
 .../parallelzone/hardware/ram/ram.hpp         |   0
 .../include}/parallelzone/logging/logger.hpp  |   0
 .../parallelzone/logging/logger_factory.hpp   |   0
 .../include}/parallelzone/logging/logging.hpp |   0
 .../binary_buffer/binary_buffer.hpp           |   0
 .../binary_buffer/binary_buffer.ipp           |   0
 .../mpi_helpers/binary_buffer/binary_view.hpp |   0
 .../mpi_helpers/binary_buffer/binary_view.ipp |   0
 .../detail_/binary_buffer_pimpl.hpp           |   0
 .../mpi_helpers/commpp/commpp.hpp             |   0
 .../mpi_helpers/commpp/commpp.ipp             |   0
 .../mpi_helpers/traits/gather.hpp             |   0
 .../mpi_helpers/traits/mpi_data_type.hpp      |   0
 .../mpi_helpers/traits/mpi_op.hpp             |   0
 .../mpi_helpers/traits/needs_serialized.hpp   |   0
 .../mpi_helpers/traits/traits.hpp             |   0
 .../include}/parallelzone/parallelzone.hpp    |   0
 .../parallelzone/runtime/resource_set.hpp     |   0
 .../include}/parallelzone/runtime/runtime.hpp |   0
 .../parallelzone/runtime/runtime_view.hpp     |   0
 .../include}/parallelzone/serialization.hpp   |   0
 .../parallelzone/task/argument_traits.hpp     |   0
 .../parallelzone/task/argument_wrapper.hpp    |   0
 .../task/detail_/task_wrapper_.hpp            |   0
 .../include}/parallelzone/task/task.hpp       |   0
 .../parallelzone/task/task_wrapper.hpp        |   0
 .../src/parallelzone/export_parallelzone.cpp  |   0
 .../src}/parallelzone/hardware/cpu/cpu.cpp    |   0
 .../hardware/cpu/energy_monitor.hpp           |   0
 .../src/parallelzone}/hardware/hardware.hpp   |   0
 .../hardware/ram/detail_/ram_pimpl.hpp        |   0
 .../parallelzone/hardware/ram/export_ram.cpp  |   0
 .../src}/parallelzone/hardware/ram/ram.cpp    |   0
 .../logging/detail_/logger_pimpl.hpp          |   0
 .../logging/detail_/spdlog/file.cpp           |   0
 .../logging/detail_/spdlog/file.hpp           |   0
 .../logging/detail_/spdlog/spdlog.cpp         |   0
 .../logging/detail_/spdlog/spdlog.hpp         |   0
 .../logging/detail_/spdlog/stdout.cpp         |   0
 .../logging/detail_/spdlog/stdout.hpp         |   0
 .../parallelzone/logging/export_logger.cpp    |   0
 .../logging/export_logger_factory.cpp         |   0
 .../src}/parallelzone/logging/logger.cpp      |   0
 .../parallelzone/logging/logger_factory.cpp   |   0
 .../src/parallelzone}/logging/logging.hpp     |   0
 .../mpi_helpers/commpp/commpp.cpp             |   0
 .../commpp/detail_/commpp_pimpl.cpp           |   0
 .../commpp/detail_/commpp_pimpl.hpp           |   0
 .../src/parallelzone}/pyparallelzone.hpp      |   0
 .../runtime/detail_/resource_set_pimpl.hpp    |   0
 .../runtime/detail_/runtime_view_pimpl.hpp    |   0
 .../runtime/detail_/runtime_view_pimpl.ipp    |   2 +-
 .../runtime/export_resource_set.cpp           |   0
 .../runtime/export_runtime_view.cpp           |   0
 .../parallelzone/runtime/resource_set.cpp     |   0
 .../src/parallelzone}/runtime/runtime.hpp     |   0
 .../parallelzone/runtime/runtime_view.cpp     |   0
 pyproject.toml                                |  48 +++++
 64 files changed, 187 insertions(+), 127 deletions(-)
 rename {include => cxx/include}/parallelzone/archive_wrapper.hpp (100%)
 rename {include => cxx/include}/parallelzone/hardware/cpu/cpu.hpp (100%)
 rename {include => cxx/include}/parallelzone/hardware/hardware.hpp (100%)
 rename {include => cxx/include}/parallelzone/hardware/ram/ram.hpp (100%)
 rename {include => cxx/include}/parallelzone/logging/logger.hpp (100%)
 rename {include => cxx/include}/parallelzone/logging/logger_factory.hpp (100%)
 rename {include => cxx/include}/parallelzone/logging/logging.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/binary_buffer/binary_buffer.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/binary_buffer/binary_buffer.ipp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/binary_buffer/binary_view.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/binary_buffer/binary_view.ipp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/binary_buffer/detail_/binary_buffer_pimpl.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/commpp/commpp.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/commpp/commpp.ipp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/traits/gather.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/traits/mpi_data_type.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/traits/mpi_op.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/traits/needs_serialized.hpp (100%)
 rename {include => cxx/include}/parallelzone/mpi_helpers/traits/traits.hpp (100%)
 rename {include => cxx/include}/parallelzone/parallelzone.hpp (100%)
 rename {include => cxx/include}/parallelzone/runtime/resource_set.hpp (100%)
 rename {include => cxx/include}/parallelzone/runtime/runtime.hpp (100%)
 rename {include => cxx/include}/parallelzone/runtime/runtime_view.hpp (100%)
 rename {include => cxx/include}/parallelzone/serialization.hpp (100%)
 rename {include => cxx/include}/parallelzone/task/argument_traits.hpp (100%)
 rename {include => cxx/include}/parallelzone/task/argument_wrapper.hpp (100%)
 rename {include => cxx/include}/parallelzone/task/detail_/task_wrapper_.hpp (100%)
 rename {include => cxx/include}/parallelzone/task/task.hpp (100%)
 rename {include => cxx/include}/parallelzone/task/task_wrapper.hpp (100%)
 rename src/python/module.cpp => cxx/src/parallelzone/export_parallelzone.cpp (100%)
 rename {src => cxx/src}/parallelzone/hardware/cpu/cpu.cpp (100%)
 rename {src => cxx/src}/parallelzone/hardware/cpu/energy_monitor.hpp (100%)
 rename {src/python => cxx/src/parallelzone}/hardware/hardware.hpp (100%)
 rename {src => cxx/src}/parallelzone/hardware/ram/detail_/ram_pimpl.hpp (100%)
 rename src/python/hardware/ram/ram.cpp => cxx/src/parallelzone/hardware/ram/export_ram.cpp (100%)
 rename {src => cxx/src}/parallelzone/hardware/ram/ram.cpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/logger_pimpl.hpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/spdlog/file.cpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/spdlog/file.hpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/spdlog/spdlog.cpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/spdlog/spdlog.hpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/spdlog/stdout.cpp (100%)
 rename {src => cxx/src}/parallelzone/logging/detail_/spdlog/stdout.hpp (100%)
 rename src/python/logging/logger.cpp => cxx/src/parallelzone/logging/export_logger.cpp (100%)
 rename src/python/logging/logger_factory.cpp => cxx/src/parallelzone/logging/export_logger_factory.cpp (100%)
 rename {src => cxx/src}/parallelzone/logging/logger.cpp (100%)
 rename {src => cxx/src}/parallelzone/logging/logger_factory.cpp (100%)
 rename {src/python => cxx/src/parallelzone}/logging/logging.hpp (100%)
 rename {src => cxx/src}/parallelzone/mpi_helpers/commpp/commpp.cpp (100%)
 rename {src => cxx/src}/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.cpp (100%)
 rename {src => cxx/src}/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.hpp (100%)
 rename {src/python => cxx/src/parallelzone}/pyparallelzone.hpp (100%)
 rename {src => cxx/src}/parallelzone/runtime/detail_/resource_set_pimpl.hpp (100%)
 rename {src => cxx/src}/parallelzone/runtime/detail_/runtime_view_pimpl.hpp (100%)
 rename {src => cxx/src}/parallelzone/runtime/detail_/runtime_view_pimpl.ipp (97%)
 rename src/python/runtime/resource_set.cpp => cxx/src/parallelzone/runtime/export_resource_set.cpp (100%)
 rename src/python/runtime/runtime_view.cpp => cxx/src/parallelzone/runtime/export_runtime_view.cpp (100%)
 rename {src => cxx/src}/parallelzone/runtime/resource_set.cpp (100%)
 rename {src/python => cxx/src/parallelzone}/runtime/runtime.hpp (100%)
 rename {src => cxx/src}/parallelzone/runtime/runtime_view.cpp (100%)
 create mode 100644 pyproject.toml

diff --git a/.gitignore b/.gitignore
index 1a6afa1c..b1bfd622 100644
--- a/.gitignore
+++ b/.gitignore
@@ -48,3 +48,6 @@ toolchain.cmake
 
 # For development often install to a subdirectory of the repo called "install"
 install/
+
+# PyTest's cache directory
+.pytest_cache/
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6c0ddfaf..84ccbc1f 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -14,147 +14,108 @@
 
 cmake_minimum_required(VERSION 3.14)
 
-# Downloads common CMake modules used throughout NWChemEx
+# Put the shared NWXCMake modules on CMAKE_MODULE_PATH *before* project() so
+# nwx_set_version() is available to compute the project version.
 include(cmake/get_nwx_cmake.cmake)
 
-#Sets the version to whatever git thinks it is
-include(get_version_from_git)
-get_version_from_git(parallelzone_version "${CMAKE_CURRENT_LIST_DIR}")
+include(nwx_set_version)
+nwx_set_version(parallelzone_version "${CMAKE_CURRENT_LIST_DIR}")
 project(parallelzone VERSION "${parallelzone_version}" LANGUAGES CXX)
-set(CMAKE_CXX_STANDARD 20)
-
-include(get_cmaize)
-include(nwx_find_package)
 
-# Work out the project paths
-set(project_inc_dir "${CMAKE_CURRENT_LIST_DIR}/include/${PROJECT_NAME}")
-set(project_src_dir "${CMAKE_CURRENT_LIST_DIR}/src/${PROJECT_NAME}")
+include(disable_in_source_builds)
+set(CMAKE_CXX_STANDARD 20)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+set(CMAKE_CXX_SCAN_FOR_MODULES OFF)
 
-# Builds C++ API documentation
+### Options ###
+option(BUILD_TESTING "Should we build the tests?" OFF)
+option(BUILD_PYBIND11_BINDINGS "Should we build pybind11 python bindings?" ON)
+option(BUILD_CPP_JOULES "Enable energy usage tracking with CPP Joules library?" OFF)
+option(BUILD_CUDA_BINDINGS "Enable CUDA Bindings" OFF)
+option(BUILD_HIP_BINDINGS  "Enable HIP Bindings"  OFF)
+option(BUILD_SYCL_BINDINGS "Enable SYCL Bindings" OFF)
+option(BUILD_PAPI_BINDINGS "Enable PAPI Bindings" OFF)
+
+# Project paths (relative dirs are resolved against CMAKE_CURRENT_SOURCE_DIR by
+# the NWXCMake helpers). project_priv_dir is the private source root the C++
+# tests include detail_ headers from as <parallelzone/.../detail_/...>.
+set(project_inc_dir "cxx/include")
+set(project_src_dir "cxx/src")
+set(project_priv_dir "${CMAKE_CURRENT_LIST_DIR}/cxx/src")
+
+# Builds C++ API documentation (no-op unless BUILD_DOCS is on)
 include(nwx_cxx_api_docs)
 nwx_cxx_api_docs("README.md" "${project_inc_dir}" "${project_src_dir}")
 
-### Options ###
-cmaize_option_list(
-    BUILD_TESTING OFF "Should we build the tests?"
-    BUILD_PYBIND11_PYBINDINGS ON "Should we build pybind11 python bindings?"
-    BUILD_CPP_JOULES OFF "Enable energy usage tracking with CPP Joules library?"
-    BUILD_CUDA_BINDINGS OFF "Enable CUDA Bindings"
-    BUILD_HIP_BINDINGS  OFF "Enable HIP Bindings"
-    BUILD_SYCL_BINDINGS OFF "Enable SYCL Bindings"
-    BUILD_PAPI_BINDINGS OFF "Enable PAPI Bindings"
-)
-
-if (BUILD_CUDA_BINDING OR BUILD_HIP_BINDINGS OR BUILD_SYCL_BINDING)
-  include(build_device)
+if(BUILD_CUDA_BINDINGS OR BUILD_HIP_BINDINGS OR BUILD_SYCL_BINDINGS)
+    include(build_device)
 endif()
 
-### Dependendencies ###
+### Dependencies ###
+include(nwx_find_mpi)
+nwx_find_mpi()
 
-nwx_find_package(
-    MPI
-    REQUIRED
-    TARGETS
-        mpi "MPI::MPI_CXX"
-)
-set(project_depends mpi)
-
-cmaize_find_or_build_dependency(
-    spdlog
-    URL github.com/gabime/spdlog
-    VERSION v1.16.0
-    BUILD_TARGET spdlog
-    FIND_TARGET spdlog::spdlog
-    CMAKE_ARGS SPDLOG_INSTALL=ON
-)
-list(APPEND project_depends spdlog)
+include(get_dependencies)
+get_dependencies(spdlog cereal)
+
+set(project_depends MPI::MPI_CXX spdlog::spdlog cereal::cereal)
 
 # PAPI bindings are enabled, leading to building PAPI with CUDA or ROCm support
-if("${BUILD_PAPI_BINDINGS}")
+if(BUILD_PAPI_BINDINGS)
     include(build_papi)
-endif ()
+endif()
 
-if("${BUILD_CPP_JOULES}")
-    cmaize_find_or_build_dependency(
+if(BUILD_CPP_JOULES)
+    include(FetchContent)
+    FetchContent_Declare(
         cpp_joules
-        BUILD_CPP_JOULES
-        URL github.com/rishalab/CPPJoules
-        VERSION main
-        BUILD_TARGET CPP_Joules
-        FIND_TARGET CPP_Joules::CPP_Joules
+        GIT_REPOSITORY https://github.com/rishalab/CPPJoules
+        GIT_TAG main
     )
-    list(APPEND project_depends cpp_joules)
+    FetchContent_MakeAvailable(cpp_joules)
+    list(APPEND project_depends CPP_Joules::CPP_Joules)
 endif()
 
-cmaize_find_or_build_dependency(
-    cereal
-    URL github.com/USCiLab/cereal
-    VERSION v1.3.2
-    BUILD_TARGET cereal
-    FIND_TARGET cereal::cereal
-    CMAKE_ARGS JUST_INSTALL_CEREAL=ON
-)
-list(APPEND project_depends cereal)
-
-cmaize_add_library(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${project_src_dir}"
-    INCLUDE_DIRS "${project_inc_dir}"
-    DEPENDS "${project_depends}"
+### Library ###
+include(nwx_library)
+nwx_library(
+    ${PROJECT_NAME} "${project_inc_dir}" "${project_src_dir}" ${project_depends}
 )
 
-if("${BUILD_CPP_JOULES}")
-    target_compile_definitions("${PROJECT_NAME}" PRIVATE BUILD_CPP_JOULES)
+if(BUILD_CPP_JOULES)
+    target_compile_definitions(${PROJECT_NAME} PRIVATE BUILD_CPP_JOULES)
 endif()
 
-# N.B. this is a no-op if BUILD_PYBIND11_PYBINDINGS is not turned on
-include(nwx_pybind11)
-nwx_add_pybind11_module(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/python"
-    DEPENDS "${PROJECT_NAME}"
-)
-
-if("${BUILD_TESTING}")
-    set(CXX_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/cxx")
-    set(PYTHON_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/python")
-
-    include(get_catch2)
-
-    cmaize_add_tests(
-        test_unit_parallelzone
-        SOURCE_DIR "${CXX_TEST_DIR}/unit_tests"
-        INCLUDE_DIRS "${project_src_dir}"
-	DEPENDS Catch2::Catch2 ${PROJECT_NAME}
-    )
-
-    cmaize_add_tests(
-        test_parallelzone_docs
-        SOURCE_DIR "${CXX_TEST_DIR}/doc_snippets"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2::Catch2 ${PROJECT_NAME}
-    )
+### Python bindings (no-op unless BUILD_PYBIND11_BINDINGS is on) ###
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "${project_src_dir}")
 
-    # N.B. these are no-ops if BUILD_PYBIND11_PYBINDINGS is not turned on
-    nwx_pybind11_tests(
-        py_parallelzone "${PYTHON_TEST_DIR}/unit_tests/test_parallelzone.py"
+### Tests ###
+if(BUILD_TESTING)
+    include(catch2_tests_from_dir)
+    catch2_tests_from_dir(
+        test_unit_parallelzone "tests/cxx/unit_tests" ${PROJECT_NAME}
     )
-
-    nwx_pybind11_tests(
-        py_doc_snippets "${PYTHON_TEST_DIR}/doc_snippets/test_doc_snippets.py"
+    catch2_tests_from_dir(
+        test_parallelzone_docs "tests/cxx/doc_snippets" ${PROJECT_NAME}
     )
-
-    add_test(
-        NAME "test_pz_under_mpi"
-        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
-               "${CMAKE_BINARY_DIR}/test_unit_parallelzone"
+    # Tests reach into the private source tree for detail_ headers.
+    target_include_directories(test_unit_parallelzone PRIVATE "${project_priv_dir}")
+    target_include_directories(test_parallelzone_docs PRIVATE "${project_priv_dir}")
+
+    # Also run the C++ tests under MPI with 2 ranks.
+    include(nwx_mpi_test)
+    nwx_mpi_test(test_pz_under_mpi      test_unit_parallelzone NPROC 2)
+    nwx_mpi_test(test_pz_docs_under_mpi test_parallelzone_docs NPROC 2)
+
+    # Python tests (no-op unless BUILD_PYBIND11_BINDINGS is on)
+    include(nwx_python_test)
+    nwx_python_test(
+        py_parallelzone
+        "${CMAKE_CURRENT_LIST_DIR}/tests/python/unit_tests/test_parallelzone.py"
     )
-
-    add_test(
-        NAME "test_pz_docs_under_mpi"
-        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
-                "${CMAKE_BINARY_DIR}/test_parallelzone_docs"
+    nwx_python_test(
+        py_doc_snippets
+        "${CMAKE_CURRENT_LIST_DIR}/tests/python/doc_snippets/test_doc_snippets.py"
     )
 endif()
-
-cmaize_add_package(${PROJECT_NAME} NAMESPACE nwx::)
diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake
index 7d93fd5e..becbfa50 100644
--- a/cmake/get_nwx_cmake.cmake
+++ b/cmake/get_nwx_cmake.cmake
@@ -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/parallelzone/archive_wrapper.hpp b/cxx/include/parallelzone/archive_wrapper.hpp
similarity index 100%
rename from include/parallelzone/archive_wrapper.hpp
rename to cxx/include/parallelzone/archive_wrapper.hpp
diff --git a/include/parallelzone/hardware/cpu/cpu.hpp b/cxx/include/parallelzone/hardware/cpu/cpu.hpp
similarity index 100%
rename from include/parallelzone/hardware/cpu/cpu.hpp
rename to cxx/include/parallelzone/hardware/cpu/cpu.hpp
diff --git a/include/parallelzone/hardware/hardware.hpp b/cxx/include/parallelzone/hardware/hardware.hpp
similarity index 100%
rename from include/parallelzone/hardware/hardware.hpp
rename to cxx/include/parallelzone/hardware/hardware.hpp
diff --git a/include/parallelzone/hardware/ram/ram.hpp b/cxx/include/parallelzone/hardware/ram/ram.hpp
similarity index 100%
rename from include/parallelzone/hardware/ram/ram.hpp
rename to cxx/include/parallelzone/hardware/ram/ram.hpp
diff --git a/include/parallelzone/logging/logger.hpp b/cxx/include/parallelzone/logging/logger.hpp
similarity index 100%
rename from include/parallelzone/logging/logger.hpp
rename to cxx/include/parallelzone/logging/logger.hpp
diff --git a/include/parallelzone/logging/logger_factory.hpp b/cxx/include/parallelzone/logging/logger_factory.hpp
similarity index 100%
rename from include/parallelzone/logging/logger_factory.hpp
rename to cxx/include/parallelzone/logging/logger_factory.hpp
diff --git a/include/parallelzone/logging/logging.hpp b/cxx/include/parallelzone/logging/logging.hpp
similarity index 100%
rename from include/parallelzone/logging/logging.hpp
rename to cxx/include/parallelzone/logging/logging.hpp
diff --git a/include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.hpp b/cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.hpp
rename to cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.hpp
diff --git a/include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.ipp b/cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.ipp
similarity index 100%
rename from include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.ipp
rename to cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_buffer.ipp
diff --git a/include/parallelzone/mpi_helpers/binary_buffer/binary_view.hpp b/cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_view.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/binary_buffer/binary_view.hpp
rename to cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_view.hpp
diff --git a/include/parallelzone/mpi_helpers/binary_buffer/binary_view.ipp b/cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_view.ipp
similarity index 100%
rename from include/parallelzone/mpi_helpers/binary_buffer/binary_view.ipp
rename to cxx/include/parallelzone/mpi_helpers/binary_buffer/binary_view.ipp
diff --git a/include/parallelzone/mpi_helpers/binary_buffer/detail_/binary_buffer_pimpl.hpp b/cxx/include/parallelzone/mpi_helpers/binary_buffer/detail_/binary_buffer_pimpl.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/binary_buffer/detail_/binary_buffer_pimpl.hpp
rename to cxx/include/parallelzone/mpi_helpers/binary_buffer/detail_/binary_buffer_pimpl.hpp
diff --git a/include/parallelzone/mpi_helpers/commpp/commpp.hpp b/cxx/include/parallelzone/mpi_helpers/commpp/commpp.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/commpp/commpp.hpp
rename to cxx/include/parallelzone/mpi_helpers/commpp/commpp.hpp
diff --git a/include/parallelzone/mpi_helpers/commpp/commpp.ipp b/cxx/include/parallelzone/mpi_helpers/commpp/commpp.ipp
similarity index 100%
rename from include/parallelzone/mpi_helpers/commpp/commpp.ipp
rename to cxx/include/parallelzone/mpi_helpers/commpp/commpp.ipp
diff --git a/include/parallelzone/mpi_helpers/traits/gather.hpp b/cxx/include/parallelzone/mpi_helpers/traits/gather.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/traits/gather.hpp
rename to cxx/include/parallelzone/mpi_helpers/traits/gather.hpp
diff --git a/include/parallelzone/mpi_helpers/traits/mpi_data_type.hpp b/cxx/include/parallelzone/mpi_helpers/traits/mpi_data_type.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/traits/mpi_data_type.hpp
rename to cxx/include/parallelzone/mpi_helpers/traits/mpi_data_type.hpp
diff --git a/include/parallelzone/mpi_helpers/traits/mpi_op.hpp b/cxx/include/parallelzone/mpi_helpers/traits/mpi_op.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/traits/mpi_op.hpp
rename to cxx/include/parallelzone/mpi_helpers/traits/mpi_op.hpp
diff --git a/include/parallelzone/mpi_helpers/traits/needs_serialized.hpp b/cxx/include/parallelzone/mpi_helpers/traits/needs_serialized.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/traits/needs_serialized.hpp
rename to cxx/include/parallelzone/mpi_helpers/traits/needs_serialized.hpp
diff --git a/include/parallelzone/mpi_helpers/traits/traits.hpp b/cxx/include/parallelzone/mpi_helpers/traits/traits.hpp
similarity index 100%
rename from include/parallelzone/mpi_helpers/traits/traits.hpp
rename to cxx/include/parallelzone/mpi_helpers/traits/traits.hpp
diff --git a/include/parallelzone/parallelzone.hpp b/cxx/include/parallelzone/parallelzone.hpp
similarity index 100%
rename from include/parallelzone/parallelzone.hpp
rename to cxx/include/parallelzone/parallelzone.hpp
diff --git a/include/parallelzone/runtime/resource_set.hpp b/cxx/include/parallelzone/runtime/resource_set.hpp
similarity index 100%
rename from include/parallelzone/runtime/resource_set.hpp
rename to cxx/include/parallelzone/runtime/resource_set.hpp
diff --git a/include/parallelzone/runtime/runtime.hpp b/cxx/include/parallelzone/runtime/runtime.hpp
similarity index 100%
rename from include/parallelzone/runtime/runtime.hpp
rename to cxx/include/parallelzone/runtime/runtime.hpp
diff --git a/include/parallelzone/runtime/runtime_view.hpp b/cxx/include/parallelzone/runtime/runtime_view.hpp
similarity index 100%
rename from include/parallelzone/runtime/runtime_view.hpp
rename to cxx/include/parallelzone/runtime/runtime_view.hpp
diff --git a/include/parallelzone/serialization.hpp b/cxx/include/parallelzone/serialization.hpp
similarity index 100%
rename from include/parallelzone/serialization.hpp
rename to cxx/include/parallelzone/serialization.hpp
diff --git a/include/parallelzone/task/argument_traits.hpp b/cxx/include/parallelzone/task/argument_traits.hpp
similarity index 100%
rename from include/parallelzone/task/argument_traits.hpp
rename to cxx/include/parallelzone/task/argument_traits.hpp
diff --git a/include/parallelzone/task/argument_wrapper.hpp b/cxx/include/parallelzone/task/argument_wrapper.hpp
similarity index 100%
rename from include/parallelzone/task/argument_wrapper.hpp
rename to cxx/include/parallelzone/task/argument_wrapper.hpp
diff --git a/include/parallelzone/task/detail_/task_wrapper_.hpp b/cxx/include/parallelzone/task/detail_/task_wrapper_.hpp
similarity index 100%
rename from include/parallelzone/task/detail_/task_wrapper_.hpp
rename to cxx/include/parallelzone/task/detail_/task_wrapper_.hpp
diff --git a/include/parallelzone/task/task.hpp b/cxx/include/parallelzone/task/task.hpp
similarity index 100%
rename from include/parallelzone/task/task.hpp
rename to cxx/include/parallelzone/task/task.hpp
diff --git a/include/parallelzone/task/task_wrapper.hpp b/cxx/include/parallelzone/task/task_wrapper.hpp
similarity index 100%
rename from include/parallelzone/task/task_wrapper.hpp
rename to cxx/include/parallelzone/task/task_wrapper.hpp
diff --git a/src/python/module.cpp b/cxx/src/parallelzone/export_parallelzone.cpp
similarity index 100%
rename from src/python/module.cpp
rename to cxx/src/parallelzone/export_parallelzone.cpp
diff --git a/src/parallelzone/hardware/cpu/cpu.cpp b/cxx/src/parallelzone/hardware/cpu/cpu.cpp
similarity index 100%
rename from src/parallelzone/hardware/cpu/cpu.cpp
rename to cxx/src/parallelzone/hardware/cpu/cpu.cpp
diff --git a/src/parallelzone/hardware/cpu/energy_monitor.hpp b/cxx/src/parallelzone/hardware/cpu/energy_monitor.hpp
similarity index 100%
rename from src/parallelzone/hardware/cpu/energy_monitor.hpp
rename to cxx/src/parallelzone/hardware/cpu/energy_monitor.hpp
diff --git a/src/python/hardware/hardware.hpp b/cxx/src/parallelzone/hardware/hardware.hpp
similarity index 100%
rename from src/python/hardware/hardware.hpp
rename to cxx/src/parallelzone/hardware/hardware.hpp
diff --git a/src/parallelzone/hardware/ram/detail_/ram_pimpl.hpp b/cxx/src/parallelzone/hardware/ram/detail_/ram_pimpl.hpp
similarity index 100%
rename from src/parallelzone/hardware/ram/detail_/ram_pimpl.hpp
rename to cxx/src/parallelzone/hardware/ram/detail_/ram_pimpl.hpp
diff --git a/src/python/hardware/ram/ram.cpp b/cxx/src/parallelzone/hardware/ram/export_ram.cpp
similarity index 100%
rename from src/python/hardware/ram/ram.cpp
rename to cxx/src/parallelzone/hardware/ram/export_ram.cpp
diff --git a/src/parallelzone/hardware/ram/ram.cpp b/cxx/src/parallelzone/hardware/ram/ram.cpp
similarity index 100%
rename from src/parallelzone/hardware/ram/ram.cpp
rename to cxx/src/parallelzone/hardware/ram/ram.cpp
diff --git a/src/parallelzone/logging/detail_/logger_pimpl.hpp b/cxx/src/parallelzone/logging/detail_/logger_pimpl.hpp
similarity index 100%
rename from src/parallelzone/logging/detail_/logger_pimpl.hpp
rename to cxx/src/parallelzone/logging/detail_/logger_pimpl.hpp
diff --git a/src/parallelzone/logging/detail_/spdlog/file.cpp b/cxx/src/parallelzone/logging/detail_/spdlog/file.cpp
similarity index 100%
rename from src/parallelzone/logging/detail_/spdlog/file.cpp
rename to cxx/src/parallelzone/logging/detail_/spdlog/file.cpp
diff --git a/src/parallelzone/logging/detail_/spdlog/file.hpp b/cxx/src/parallelzone/logging/detail_/spdlog/file.hpp
similarity index 100%
rename from src/parallelzone/logging/detail_/spdlog/file.hpp
rename to cxx/src/parallelzone/logging/detail_/spdlog/file.hpp
diff --git a/src/parallelzone/logging/detail_/spdlog/spdlog.cpp b/cxx/src/parallelzone/logging/detail_/spdlog/spdlog.cpp
similarity index 100%
rename from src/parallelzone/logging/detail_/spdlog/spdlog.cpp
rename to cxx/src/parallelzone/logging/detail_/spdlog/spdlog.cpp
diff --git a/src/parallelzone/logging/detail_/spdlog/spdlog.hpp b/cxx/src/parallelzone/logging/detail_/spdlog/spdlog.hpp
similarity index 100%
rename from src/parallelzone/logging/detail_/spdlog/spdlog.hpp
rename to cxx/src/parallelzone/logging/detail_/spdlog/spdlog.hpp
diff --git a/src/parallelzone/logging/detail_/spdlog/stdout.cpp b/cxx/src/parallelzone/logging/detail_/spdlog/stdout.cpp
similarity index 100%
rename from src/parallelzone/logging/detail_/spdlog/stdout.cpp
rename to cxx/src/parallelzone/logging/detail_/spdlog/stdout.cpp
diff --git a/src/parallelzone/logging/detail_/spdlog/stdout.hpp b/cxx/src/parallelzone/logging/detail_/spdlog/stdout.hpp
similarity index 100%
rename from src/parallelzone/logging/detail_/spdlog/stdout.hpp
rename to cxx/src/parallelzone/logging/detail_/spdlog/stdout.hpp
diff --git a/src/python/logging/logger.cpp b/cxx/src/parallelzone/logging/export_logger.cpp
similarity index 100%
rename from src/python/logging/logger.cpp
rename to cxx/src/parallelzone/logging/export_logger.cpp
diff --git a/src/python/logging/logger_factory.cpp b/cxx/src/parallelzone/logging/export_logger_factory.cpp
similarity index 100%
rename from src/python/logging/logger_factory.cpp
rename to cxx/src/parallelzone/logging/export_logger_factory.cpp
diff --git a/src/parallelzone/logging/logger.cpp b/cxx/src/parallelzone/logging/logger.cpp
similarity index 100%
rename from src/parallelzone/logging/logger.cpp
rename to cxx/src/parallelzone/logging/logger.cpp
diff --git a/src/parallelzone/logging/logger_factory.cpp b/cxx/src/parallelzone/logging/logger_factory.cpp
similarity index 100%
rename from src/parallelzone/logging/logger_factory.cpp
rename to cxx/src/parallelzone/logging/logger_factory.cpp
diff --git a/src/python/logging/logging.hpp b/cxx/src/parallelzone/logging/logging.hpp
similarity index 100%
rename from src/python/logging/logging.hpp
rename to cxx/src/parallelzone/logging/logging.hpp
diff --git a/src/parallelzone/mpi_helpers/commpp/commpp.cpp b/cxx/src/parallelzone/mpi_helpers/commpp/commpp.cpp
similarity index 100%
rename from src/parallelzone/mpi_helpers/commpp/commpp.cpp
rename to cxx/src/parallelzone/mpi_helpers/commpp/commpp.cpp
diff --git a/src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.cpp b/cxx/src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.cpp
similarity index 100%
rename from src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.cpp
rename to cxx/src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.cpp
diff --git a/src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.hpp b/cxx/src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.hpp
similarity index 100%
rename from src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.hpp
rename to cxx/src/parallelzone/mpi_helpers/commpp/detail_/commpp_pimpl.hpp
diff --git a/src/python/pyparallelzone.hpp b/cxx/src/parallelzone/pyparallelzone.hpp
similarity index 100%
rename from src/python/pyparallelzone.hpp
rename to cxx/src/parallelzone/pyparallelzone.hpp
diff --git a/src/parallelzone/runtime/detail_/resource_set_pimpl.hpp b/cxx/src/parallelzone/runtime/detail_/resource_set_pimpl.hpp
similarity index 100%
rename from src/parallelzone/runtime/detail_/resource_set_pimpl.hpp
rename to cxx/src/parallelzone/runtime/detail_/resource_set_pimpl.hpp
diff --git a/src/parallelzone/runtime/detail_/runtime_view_pimpl.hpp b/cxx/src/parallelzone/runtime/detail_/runtime_view_pimpl.hpp
similarity index 100%
rename from src/parallelzone/runtime/detail_/runtime_view_pimpl.hpp
rename to cxx/src/parallelzone/runtime/detail_/runtime_view_pimpl.hpp
diff --git a/src/parallelzone/runtime/detail_/runtime_view_pimpl.ipp b/cxx/src/parallelzone/runtime/detail_/runtime_view_pimpl.ipp
similarity index 97%
rename from src/parallelzone/runtime/detail_/runtime_view_pimpl.ipp
rename to cxx/src/parallelzone/runtime/detail_/runtime_view_pimpl.ipp
index 9d8ec7f7..d1c82c24 100644
--- a/src/parallelzone/runtime/detail_/runtime_view_pimpl.ipp
+++ b/cxx/src/parallelzone/runtime/detail_/runtime_view_pimpl.ipp
@@ -68,7 +68,7 @@ inline bool RuntimeViewPIMPL::operator==(
     return *m_plogger == *rhs.m_plogger;
 }
 
-void RuntimeViewPIMPL::instantiate_resource_set_(size_type rank) const {
+inline void RuntimeViewPIMPL::instantiate_resource_set_(size_type rank) const {
     using rs_pimpl = detail_::ResourceSetPIMPL;
     if(m_resource_sets_.count(rank)) return;
 
diff --git a/src/python/runtime/resource_set.cpp b/cxx/src/parallelzone/runtime/export_resource_set.cpp
similarity index 100%
rename from src/python/runtime/resource_set.cpp
rename to cxx/src/parallelzone/runtime/export_resource_set.cpp
diff --git a/src/python/runtime/runtime_view.cpp b/cxx/src/parallelzone/runtime/export_runtime_view.cpp
similarity index 100%
rename from src/python/runtime/runtime_view.cpp
rename to cxx/src/parallelzone/runtime/export_runtime_view.cpp
diff --git a/src/parallelzone/runtime/resource_set.cpp b/cxx/src/parallelzone/runtime/resource_set.cpp
similarity index 100%
rename from src/parallelzone/runtime/resource_set.cpp
rename to cxx/src/parallelzone/runtime/resource_set.cpp
diff --git a/src/python/runtime/runtime.hpp b/cxx/src/parallelzone/runtime/runtime.hpp
similarity index 100%
rename from src/python/runtime/runtime.hpp
rename to cxx/src/parallelzone/runtime/runtime.hpp
diff --git a/src/parallelzone/runtime/runtime_view.cpp b/cxx/src/parallelzone/runtime/runtime_view.cpp
similarity index 100%
rename from src/parallelzone/runtime/runtime_view.cpp
rename to cxx/src/parallelzone/runtime/runtime_view.cpp
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 00000000..0ca75459
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,48 @@
+# 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",
+    "pybind11",
+    "setuptools-scm>=8",
+    "nwxcmake @ git+https://github.com/NWChemEx/NWXCMake",
+]
+build-backend = "scikit_build_core.build"
+
+[project]
+name = "parallelzone"
+dynamic = ["version"]
+description = "Runtime, hardware, and MPI abstractions for the NWChemEx ecosystem"
+license = { text = "Apache-2.0" }
+requires-python = ">=3.8"
+
+[project.optional-dependencies]
+dev = ["pytest"]
+
+[tool.scikit-build]
+metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
+cmake.build-type = "Release"
+cmake.args = ["-DBUILD_PYBIND11_BINDINGS=ON", "-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_PYBIND11_BINDINGS=ON", "-DBUILD_TESTING=ON"]

From 4d17c1427722dbb770365c9599540cc48dece645 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 13:30:56 -0500
Subject: [PATCH 02/33] disable MPI tests for now

---
 CMakeLists.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 84ccbc1f..374b2003 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -105,8 +105,8 @@ if(BUILD_TESTING)
 
     # Also run the C++ tests under MPI with 2 ranks.
     include(nwx_mpi_test)
-    nwx_mpi_test(test_pz_under_mpi      test_unit_parallelzone NPROC 2)
-    nwx_mpi_test(test_pz_docs_under_mpi test_parallelzone_docs NPROC 2)
+    #nwx_mpi_test(test_pz_under_mpi      test_unit_parallelzone NPROC 2)
+    #nwx_mpi_test(test_pz_docs_under_mpi test_parallelzone_docs NPROC 2)
 
     # Python tests (no-op unless BUILD_PYBIND11_BINDINGS is on)
     include(nwx_python_test)

From e3d59bce0be6447adc7bfa78bcb8f59ffa0a7a37 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 13:53:05 -0500
Subject: [PATCH 03/33] update distribution name

---
 pyproject.toml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 0ca75459..8e8f11f0 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -17,12 +17,12 @@ requires = [
     "scikit-build-core>=0.10",
     "pybind11",
     "setuptools-scm>=8",
-    "nwxcmake @ git+https://github.com/NWChemEx/NWXCMake",
+    "nwchemex-nwxcmake @ git+https://github.com/NWChemEx/NWXCMake",
 ]
 build-backend = "scikit_build_core.build"
 
 [project]
-name = "parallelzone"
+name = "nwchemex-parallelzone"
 dynamic = ["version"]
 description = "Runtime, hardware, and MPI abstractions for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }

From 91a898ecd711ca2ee4e571f2ab5555694fee8fc2 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 22:22:59 -0500
Subject: [PATCH 04/33] pass includes to catch2_tests directly

---
 CMakeLists.txt | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 374b2003..5afd0774 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -94,14 +94,17 @@ nwx_python_module(${PROJECT_NAME} "${project_src_dir}")
 if(BUILD_TESTING)
     include(catch2_tests_from_dir)
     catch2_tests_from_dir(
-        test_unit_parallelzone "tests/cxx/unit_tests" ${PROJECT_NAME}
+        test_unit_parallelzone
+        "tests/cxx/unit_tests"
+        ${PROJECT_NAME}
+        PRIVATE_INCLUDES "${project_priv_dir}"
     )
     catch2_tests_from_dir(
-        test_parallelzone_docs "tests/cxx/doc_snippets" ${PROJECT_NAME}
+        test_parallelzone_docs
+        "tests/cxx/doc_snippets"
+        ${PROJECT_NAME}
+        PRIVATE_INCLUDES "${project_priv_dir}"
     )
-    # Tests reach into the private source tree for detail_ headers.
-    target_include_directories(test_unit_parallelzone PRIVATE "${project_priv_dir}")
-    target_include_directories(test_parallelzone_docs PRIVATE "${project_priv_dir}")
 
     # Also run the C++ tests under MPI with 2 ranks.
     include(nwx_mpi_test)

From 3fd7d76f521a5657dba38f5b669f86fb561b1a88 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 22:31:39 -0500
Subject: [PATCH 05/33] add dependency

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

diff --git a/pyproject.toml b/pyproject.toml
index 8e8f11f0..98136c3e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -27,6 +27,9 @@ dynamic = ["version"]
 description = "Runtime, hardware, and MPI abstractions for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
+dependencies = [
+    "nwchemex-utilities",
+]
 
 [project.optional-dependencies]
 dev = ["pytest"]

From 262b19ef2fcf0eb2b3f0a50ccf97002f29444b23 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 6 Jul 2026 22:20:23 -0500
Subject: [PATCH 06/33] code factorization

---
 CMakeLists.txt | 62 +++++++++++++++++++++++---------------------------
 1 file changed, 28 insertions(+), 34 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5afd0774..b2bed2cc 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -23,13 +23,9 @@ nwx_set_version(parallelzone_version "${CMAKE_CURRENT_LIST_DIR}")
 project(parallelzone VERSION "${parallelzone_version}" LANGUAGES CXX)
 
 include(disable_in_source_builds)
-set(CMAKE_CXX_STANDARD 20)
-set(CMAKE_CXX_STANDARD_REQUIRED ON)
-set(CMAKE_CXX_SCAN_FOR_MODULES OFF)
+include(set_default_nwx_options)
 
 ### Options ###
-option(BUILD_TESTING "Should we build the tests?" OFF)
-option(BUILD_PYBIND11_BINDINGS "Should we build pybind11 python bindings?" ON)
 option(BUILD_CPP_JOULES "Enable energy usage tracking with CPP Joules library?" OFF)
 option(BUILD_CUDA_BINDINGS "Enable CUDA Bindings" OFF)
 option(BUILD_HIP_BINDINGS  "Enable HIP Bindings"  OFF)
@@ -91,34 +87,32 @@ include(nwx_python_module)
 nwx_python_module(${PROJECT_NAME} "${project_src_dir}")
 
 ### Tests ###
-if(BUILD_TESTING)
-    include(catch2_tests_from_dir)
-    catch2_tests_from_dir(
-        test_unit_parallelzone
-        "tests/cxx/unit_tests"
-        ${PROJECT_NAME}
-        PRIVATE_INCLUDES "${project_priv_dir}"
-    )
-    catch2_tests_from_dir(
-        test_parallelzone_docs
-        "tests/cxx/doc_snippets"
-        ${PROJECT_NAME}
-        PRIVATE_INCLUDES "${project_priv_dir}"
-    )
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    test_unit_parallelzone
+    "tests/cxx/unit_tests"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES "${project_priv_dir}"
+)
+catch2_tests_from_dir(
+    test_parallelzone_docs
+    "tests/cxx/doc_snippets"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES "${project_priv_dir}"
+)
 
-    # Also run the C++ tests under MPI with 2 ranks.
-    include(nwx_mpi_test)
-    #nwx_mpi_test(test_pz_under_mpi      test_unit_parallelzone NPROC 2)
-    #nwx_mpi_test(test_pz_docs_under_mpi test_parallelzone_docs NPROC 2)
+# Also run the C++ tests under MPI with 2 ranks.
+include(nwx_mpi_test)
+#nwx_mpi_test(test_pz_under_mpi      test_unit_parallelzone NPROC 2)
+#nwx_mpi_test(test_pz_docs_under_mpi test_parallelzone_docs NPROC 2)
 
-    # Python tests (no-op unless BUILD_PYBIND11_BINDINGS is on)
-    include(nwx_python_test)
-    nwx_python_test(
-        py_parallelzone
-        "${CMAKE_CURRENT_LIST_DIR}/tests/python/unit_tests/test_parallelzone.py"
-    )
-    nwx_python_test(
-        py_doc_snippets
-        "${CMAKE_CURRENT_LIST_DIR}/tests/python/doc_snippets/test_doc_snippets.py"
-    )
-endif()
+# Python tests (no-op unless BUILD_PYBIND11_BINDINGS is on)
+include(nwx_python_test)
+nwx_python_test(
+    py_parallelzone
+    "${CMAKE_CURRENT_LIST_DIR}/tests/python/unit_tests/test_parallelzone.py"
+)
+nwx_python_test(
+    py_doc_snippets
+    "${CMAKE_CURRENT_LIST_DIR}/tests/python/doc_snippets/test_doc_snippets.py"
+)

From 2de1718a27fb591d6bfa7fc1488c5284374f4dcd Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:41:31 -0500
Subject: [PATCH 07/33] 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 with Python tests enabled. Also retargets the
NWXCMake FetchContent fallback to ryanmrichard/NWXCMake, since the
nwx_set_version refactor this branch needs only exists there.

Adds tests/python/conftest.py with a session-scoped RuntimeView
fixture so the reusable action's standalone `pytest -v` step works:
today these tests only run safely through a hand-rolled aggregator
script (test_parallelzone.py) that holds one RuntimeView alive across
the whole unittest run; without an equivalent for plain pytest, MPI
would be finalized after the first test module and every module after
it would fail to re-initialize it.
---
 .github/workflows/merge.yaml        |  6 ++---
 .github/workflows/pull_request.yaml | 12 +++++-----
 cmake/get_nwx_cmake.cmake           |  2 +-
 tests/python/conftest.py            | 36 +++++++++++++++++++++++++++++
 4 files changed, 46 insertions(+), 10 deletions(-)
 create mode 100644 tests/python/conftest.py

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 282b2b7e..bda255ae 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: "parallelzone_cxx_api"
     secrets: inherit
diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml
index f69ba5a8..7ab787d5 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: "parallelzone_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: "true"
diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake
index becbfa50..3f1aa2dd 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")
diff --git a/tests/python/conftest.py b/tests/python/conftest.py
new file mode 100644
index 00000000..ba332609
--- /dev/null
+++ b/tests/python/conftest.py
@@ -0,0 +1,36 @@
+#
+# 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.
+#
+
+import pytest
+
+import parallelzone as pz
+
+
+@pytest.fixture(scope="session", autouse=True)
+def _session_runtime_view():
+    """
+    Holds a single RuntimeView for the whole pytest session.
+
+    MPI may only be initialized/finalized once per process. The first
+    RuntimeView constructed owns that responsibility; individual test
+    modules construct their own RuntimeView per test (e.g. in setUp),
+    which is safe only as long as this session-scoped instance is still
+    alive to keep MPI initialized in between. Without this, pytest would
+    run each test module independently and MPI would be finalized after
+    the first module's tests finished, breaking every module after it.
+    """
+    rv = pz.runtime.RuntimeView()
+    yield rv

From 9e9f09fea85badb557ac6add6b319b1408a43c5f Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 13:50:31 -0500
Subject: [PATCH 08/33] Trigger CI (NWXCMake PIC fix landed on fork)


From 53daea543bc5c33e4e6751e797016578267fc4f8 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 14:11:54 -0500
Subject: [PATCH 09/33] isort: reorder conftest.py imports (parallelzone before
 pytest)

---
 tests/python/conftest.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/tests/python/conftest.py b/tests/python/conftest.py
index ba332609..d9c5a96e 100644
--- a/tests/python/conftest.py
+++ b/tests/python/conftest.py
@@ -14,9 +14,8 @@
 # limitations under the License.
 #
 
-import pytest
-
 import parallelzone as pz
+import pytest
 
 
 @pytest.fixture(scope="session", autouse=True)

From 3f6ecaf498f55bb64953730968ca10b7e82e1653 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 14:14:09 -0500
Subject: [PATCH 10/33] Use steady_clock instead of high_resolution_clock in
 CPU::profile_it

high_resolution_clock isn't guaranteed to actually be high-resolution
(it's often just an alias for system_clock), so wall_time.count() > 0
failed deterministically on the macos-14/gcc-14 CI leg for a
near-instant lambda call. steady_clock is the portable choice for
measuring elapsed durations.
---
 cxx/include/parallelzone/hardware/cpu/cpu.hpp | 2 +-
 cxx/src/parallelzone/hardware/cpu/cpu.cpp     | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/cxx/include/parallelzone/hardware/cpu/cpu.hpp b/cxx/include/parallelzone/hardware/cpu/cpu.hpp
index 9159adb6..9f5c8c67 100644
--- a/cxx/include/parallelzone/hardware/cpu/cpu.hpp
+++ b/cxx/include/parallelzone/hardware/cpu/cpu.hpp
@@ -29,7 +29,7 @@ namespace parallelzone::hardware {
  */
 struct ProfileInformation {
     /// Type used to measure time durations
-    using duration = std::chrono::high_resolution_clock::duration;
+    using duration = std::chrono::steady_clock::duration;
 
     /// Long the function ran for
     duration wall_time;
diff --git a/cxx/src/parallelzone/hardware/cpu/cpu.cpp b/cxx/src/parallelzone/hardware/cpu/cpu.cpp
index c1c5fcf0..f32ea9dd 100644
--- a/cxx/src/parallelzone/hardware/cpu/cpu.cpp
+++ b/cxx/src/parallelzone/hardware/cpu/cpu.cpp
@@ -22,9 +22,9 @@ typename CPU::profile_return_type CPU::profile_it_(task_type&& task) const {
     profile_information i;
     EnergyMonitor monitor;
     monitor.start();
-    const auto t1 = std::chrono::high_resolution_clock::now();
+    const auto t1 = std::chrono::steady_clock::now();
     auto result   = task();
-    const auto t2 = std::chrono::high_resolution_clock::now();
+    const auto t2 = std::chrono::steady_clock::now();
     monitor.stop();
     i.wall_time = (t2 - t1);
     return std::make_pair(std::move(result), std::move(i));

From 93a9edb4937c1fdccff09f108ff4ff0673346463 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 8 Jul 2026 14:21:23 -0500
Subject: [PATCH 11/33] Relax CPU::profile_it wall_time assertion to >= 0

Switching to steady_clock didn't fix the macos-14/gcc-14 CI failure:
the timed lambda call is fast enough to measure as 0 ticks even on a
nanosecond-typed clock, since actual OS timer resolution can be
coarser than the type suggests. Non-negativity is the only portable
invariant for a near-instant operation's elapsed time.
---
 .../cxx/unit_tests/parallelzone/hardware/cpu/cpu.cpp | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/tests/cxx/unit_tests/parallelzone/hardware/cpu/cpu.cpp b/tests/cxx/unit_tests/parallelzone/hardware/cpu/cpu.cpp
index 60f05c51..b3d26602 100644
--- a/tests/cxx/unit_tests/parallelzone/hardware/cpu/cpu.cpp
+++ b/tests/cxx/unit_tests/parallelzone/hardware/cpu/cpu.cpp
@@ -35,7 +35,11 @@ TEST_CASE("CPU") {
             };
 
             auto info = defaulted.profile_it(l, std::move(a_vector));
-            REQUIRE(info.wall_time.count() > 0); // Should have taken time...
+            // A near-instant call can measure as 0 ticks on some
+            // platforms/clocks (the operation can finish faster than the
+            // clock's actual resolution); non-negativity is all that's
+            // actually guaranteed.
+            REQUIRE(info.wall_time.count() >= 0);
         }
 
         SECTION("Has return") {
@@ -46,7 +50,11 @@ TEST_CASE("CPU") {
 
             auto&& [rv, info] = defaulted.profile_it(l, std::move(a_vector));
             REQUIRE(rv.data() == pa_vector); // Test there's no hidden copies
-            REQUIRE(info.wall_time.count() > 0); // Should have taken time...
+            // A near-instant call can measure as 0 ticks on some
+            // platforms/clocks (the operation can finish faster than the
+            // clock's actual resolution); non-negativity is all that's
+            // actually guaranteed.
+            REQUIRE(info.wall_time.count() >= 0);
         }
     }
 }

From 2dafc8ab990621e421f475256e225b67dd5a3bcc Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:43:06 -0500
Subject: [PATCH 12/33] 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 bda255ae..190be762 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -30,3 +30,28 @@ jobs:
     with:
       doc_target: "parallelzone_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 98136c3e..312692d1 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -17,7 +17,7 @@ requires = [
     "scikit-build-core>=0.10",
     "pybind11",
     "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 9814fd5db3c3f545d521789ee2366591d5b84139 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:48:05 -0500
Subject: [PATCH 13/33] 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 190be762..9622044a 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -31,27 +31,7 @@ jobs:
       doc_target: "parallelzone_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 7c3c795dbea94f4a5dc1eac22c296ad9a5c8d5d4 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:53:24 -0500
Subject: [PATCH 14/33] 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 9622044a..29e5bd4e 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -31,7 +31,48 @@ jobs:
       doc_target: "parallelzone_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 33df2f184ee284e8424ab5bbffb173544d9335e2 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 16:03:06 -0500
Subject: [PATCH 15/33] deploy_to_pypi: install MPI inside the cibuildwheel
 manylinux/macOS containers

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

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 29e5bd4e..9be344f4 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -47,6 +47,7 @@ jobs:
         with:
           cibw_build: ${{ matrix.cibw_build }}
           build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+          needs_mpi: "true"
 
       - name: Upload Distribution Artifact
         uses: actions/upload-artifact@v4

From ce394965367514f0c0760fe7269c9411d4971d7e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 22:12:23 -0500
Subject: [PATCH 16/33] Retrigger CI: nwxcmake now installs transitive shared
 deps for wheel repair


From 91848ca826d1c02fd2201056f5ccd76b9123b74e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 22:24:53 -0500
Subject: [PATCH 17/33] Retrigger CI: fixed wheel rpath for shared transitive
 deps


From 431bb9e136fbd3c36a60e3557764ebca47adffc3 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 22:32:53 -0500
Subject: [PATCH 18/33] Retrigger CI: debug verbosity bump for wheel build


From e9e0ffba17a96ed8f8908302836a72df0d2a7ca0 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 22:39:55 -0500
Subject: [PATCH 19/33] Retrigger CI: force CMAKE_INSTALL_LIBDIR=lib (fixes
 manylinux2014 lib64 split)


From a8647db879afe1848a9fa47bff6e7ef33fddc0c1 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Fri, 10 Jul 2026 09:05:13 -0500
Subject: [PATCH 20/33] deploy_to_pypi: add extra_index_url (parallelzone
 depends on nwchemex-utilities)

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

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 9be344f4..00296d0e 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -48,6 +48,7 @@ jobs:
           cibw_build: ${{ matrix.cibw_build }}
           build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
           needs_mpi: "true"
+          extra_index_url: https://test.pypi.org/simple/
 
       - name: Upload Distribution Artifact
         uses: actions/upload-artifact@v4

From a04d2de15e9bc8b573229652ad78962f54e95401 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 12:37:01 -0500
Subject: [PATCH 21/33] Re-trigger CI to rebuild wheel with OpenMPI 4.1.6 fix
 (matches Ubuntu's ambient MPI ABI)


From 58c016ec26e98c16c676f290cc7207045d8f4872 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 13:08:41 -0500
Subject: [PATCH 22/33] Re-trigger CI to rebuild wheel with OpenMPI
 --enable-mpirun-prefix-by-default fix


From 854405b79b69556518370e3936dcfa9b6d307b0b Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 13:45:24 -0500
Subject: [PATCH 23/33] Re-trigger CI to rebuild wheel with OpenMPI
 --disable-dlopen fix


From 4e71a597756f6df16934c93371df9ec9a6e1b12e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 14:32:45 -0500
Subject: [PATCH 24/33] Republish: pick up build_pypi_dist fix (stop vendoring
 MPI, require system MPI on Linux)


From 9117428b2b3fcb83806ab0b6642b795e3ed13a25 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 22:28:23 -0500
Subject: [PATCH 25/33] Republish: fix build_pypi_dist to use exact sonames for
 auditwheel --exclude (glob patterns don't work on cibuildwheel v2.22.0's
 pinned auditwheel 6.1.0)


From 3d43d8179a8d242fefb530d101308571b43160d6 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 15 Jul 2026 10:17:12 -0500
Subject: [PATCH 26/33] use fork

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

diff --git a/pyproject.toml b/pyproject.toml
index 312692d1..b5d5e18b 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -28,7 +28,7 @@ description = "Runtime, hardware, and MPI abstractions for the NWChemEx ecosyste
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
-    "nwchemex-utilities",
+    "nwchemex-utilities @ git+https://github.com/ryanmrichard/Utilities",
 ]
 
 [project.optional-dependencies]

From 06c027b2b1c4362d0885916cb15e29344958ba4b Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 11:28:18 -0500
Subject: [PATCH 27/33] update pyproject.toml

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

diff --git a/pyproject.toml b/pyproject.toml
index b5d5e18b..7566a7a7 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -48,4 +48,4 @@ fallback_version = "0.0.0"
 # For editable (developer) installs, also build the tests.
 [[tool.scikit-build.overrides]]
 if.state = "editable"
-cmake.args = ["-DBUILD_PYBIND11_BINDINGS=ON", "-DBUILD_TESTING=ON"]
+cmake.args = ["-DDEVELOPER_SETUP=ON"]

From f0e9f0c1c665396f2028edef50ef8a074496f8cf Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 12:17:23 -0500
Subject: [PATCH 28/33] add pre-commit to gitignore

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

diff --git a/.gitignore b/.gitignore
index b1bfd622..c9b62dbf 100644
--- a/.gitignore
+++ b/.gitignore
@@ -51,3 +51,6 @@ install/
 
 # PyTest's cache directory
 .pytest_cache/
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

From 69e3b16e718ea608d11f047a76f28bf881526544 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 12:28:26 -0500
Subject: [PATCH 29/33] update pyproject.toml

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

diff --git a/pyproject.toml b/pyproject.toml
index 7566a7a7..9fe14b08 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -32,7 +32,7 @@ dependencies = [
 ]
 
 [project.optional-dependencies]
-dev = ["pytest"]
+dev = ["pytest", "pre-commit"]
 
 [tool.scikit-build]
 metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"

From 7a0a37587d02b8cec064e4088271256c1c0c75b2 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 4 Aug 2026 12:02:55 -0500
Subject: [PATCH 30/33] 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 7ab787d5..513b5cf2 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: "true"
+
+  test_pip_build:
+    uses: ryanmrichard/.github/.github/workflows/test_nwx_pip_build.yaml@master

From ce6d75cd3b2950154f45e425738bb950938f23eb Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 4 Aug 2026 21:46:45 -0500
Subject: [PATCH 31/33] move nwxcmake/pybind11 to project

---
 pyproject.toml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 9fe14b08..7849842a 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -15,9 +15,7 @@
 [build-system]
 requires = [
     "scikit-build-core>=0.10",
-    "pybind11",
     "setuptools-scm>=8",
-    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
 ]
 build-backend = "scikit_build_core.build"
 
@@ -28,6 +26,8 @@ description = "Runtime, hardware, and MPI abstractions for the NWChemEx ecosyste
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
+    "pybind11",
+    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
     "nwchemex-utilities @ git+https://github.com/ryanmrichard/Utilities",
 ]
 

From e021ef2df6ca5169e12da79a25bd4303d9738cd9 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 10:33:20 -0500
Subject: [PATCH 32/33] update nightly

---
 .github/workflows/nightly.yaml             | 13 ++++++++---
 .github/workflows/run_tests_on_master.yaml | 25 ----------------------
 2 files changed, 10 insertions(+), 28 deletions(-)
 delete mode 100644 .github/workflows/run_tests_on_master.yaml

diff --git a/.github/workflows/nightly.yaml b/.github/workflows/nightly.yaml
index 13a475e6..f4246247 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: "true"
+
+  test_pip_build:
+    uses: ryanmrichard/.github/.github/workflows/test_nwx_pip_build.yaml@master
diff --git a/.github/workflows/run_tests_on_master.yaml b/.github/workflows/run_tests_on_master.yaml
deleted file mode 100644
index 22260c9f..00000000
--- a/.github/workflows/run_tests_on_master.yaml
+++ /dev/null
@@ -1,25 +0,0 @@
-# Copyright 2025 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.
-#
-
-name: .github Run tests on master
-
-on:
-  workflow_dispatch:  # Allow manually triggering the workflow
-
-jobs:
-  test_library:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
-    with:
-      compilers: '["gcc-14", "clang-18"]'

From e7e93d1b2e30c71afd4a6fc0b3428a1897a58c36 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 15:04:03 -0500
Subject: [PATCH 33/33] 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 extra_index_url and repository-url overrides
-- this repo's runtime dependencies (nwxcmake, utilities) are both now
on real PyPI, so a merge to master can publish nwchemex-parallelzone
there directly (trusted publisher registered).

get_nwx_cmake.cmake's FetchContent fallback and pyproject.toml's
runtime dependencies both repoint at NWChemEx/NWXCMake and
NWChemEx/Utilities, switching the latter two from git+ dependencies to
published floors (nwchemex-nwxcmake>=0.1.0,
nwchemex-utilities>=0.1.45).
---
 .github/workflows/merge.yaml        | 12 +++++-------
 .github/workflows/nightly.yaml      |  4 ++--
 .github/workflows/pull_request.yaml | 10 +++++-----
 cmake/get_nwx_cmake.cmake           |  2 +-
 pyproject.toml                      |  4 ++--
 5 files changed, 15 insertions(+), 17 deletions(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 00296d0e..abf1c233 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: "parallelzone_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]
@@ -43,12 +43,11 @@ 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' }}
           needs_mpi: "true"
-          extra_index_url: https://test.pypi.org/simple/
 
       - name: Upload Distribution Artifact
         uses: actions/upload-artifact@v4
@@ -77,4 +76,3 @@ 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 f4246247..a751b3e8 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: "true"
 
   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 513b5cf2..425bef02 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: "parallelzone_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: "true"
 
   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 3f1aa2dd..becbfa50 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 7849842a..e11fbe4c 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -27,8 +27,8 @@ license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
     "pybind11",
-    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
-    "nwchemex-utilities @ git+https://github.com/ryanmrichard/Utilities",
+    "nwchemex-nwxcmake>=0.1.0",
+    "nwchemex-utilities>=0.1.45",
 ]
 
 [project.optional-dependencies]