From 833c7e0746f6ebd648cf7f6d3756a4dbe60dcace Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 1 Jul 2026 15:54:35 -0500
Subject: [PATCH 01/20] uses updated build system

---
 CMakeLists.txt                                | 97 +++++++------------
 cmake/get_nwx_cmake.cmake                     | 72 +++++++++++---
 .../simde/basis_set/atomic_basis_set.hpp      |  0
 .../include}/simde/basis_set/basis_set.hpp    |  0
 .../simde/basis_set/molecular_basis_set.hpp   |  0
 .../simde/chemical_system/Z_from_symbol.hpp   |  0
 .../include}/simde/chemical_system/atom.hpp   |  0
 .../chemical_system/atomic_density_matrix.hpp |  0
 .../simde/chemical_system/chemical_system.hpp |  0
 .../chemical_system/molecule_from_string.hpp  |  0
 .../simde/chemical_system/symbol_from_Z.hpp   |  0
 .../include}/simde/density/density.hpp        |  0
 .../simde/density/initial_density.hpp         |  0
 .../include}/simde/derivative/derivative.hpp  |  0
 .../simde/derivative/derivative_pt.hpp        |  0
 .../include}/simde/derivative/nuclear.hpp     |  0
 .../include}/simde/derivative/traits.hpp      |  0
 .../include}/simde/energy/ao_energy.hpp       |  0
 .../simde/energy/electrostatic_energy.hpp     |  0
 .../include}/simde/energy/energy.hpp          |  0
 .../include}/simde/energy/total_energy.hpp    |  0
 .../simde/evaluate_braket/evaluate_braket.hpp |  0
 .../integration_grids/collocation_matrix.hpp  |  0
 .../integration_grids/integration_grids.hpp   |  0
 .../integration_grids/molecular_grid.hpp      |  0
 .../simde/numerical_methods/eigen_solve.hpp   |  0
 .../generalized_eigen_solve.hpp               |  0
 .../numerical_methods/numerical_methods.hpp   |  0
 .../include}/simde/optimize/optimize.hpp      |  0
 .../simde/optimize/optimize_energy.hpp        |  0
 .../include}/simde/optimize/optimize_pt.hpp   |  0
 .../simde/quantum_mechanics/fock_operator.hpp |  0
 .../simde/quantum_mechanics/initial_guess.hpp |  0
 .../quantum_mechanics/quantum_mechanics.hpp   |  0
 .../simde/quantum_mechanics/update_guess.hpp  |  0
 {include => cxx/include}/simde/simde.hpp      |  0
 {include => cxx/include}/simde/types.hpp      |  0
 .../include}/simde/utils/convert.hpp          |  0
 .../src/simde}/basis_set/export_basis_set.hpp |  0
 .../export_chemical_system.hpp                |  0
 .../simde}/derivative/export_derivative.hpp   |  0
 .../src/simde}/energy/export_energy.hpp       |  0
 .../export_evaluate_braket.hpp                |  0
 .../src/simde/export_simde.cpp                |  0
 .../python => cxx/src/simde}/export_simde.hpp |  0
 .../export_numerical_methods.hpp              |  0
 .../src/simde}/optimize/export_optimize.hpp   |  0
 .../export_quantum_mechanics.hpp              |  0
 .../src/simde}/utils/export_utils.hpp         |  0
 pyproject.toml                                | 45 +++++++++
 50 files changed, 140 insertions(+), 74 deletions(-)
 rename {include => cxx/include}/simde/basis_set/atomic_basis_set.hpp (100%)
 rename {include => cxx/include}/simde/basis_set/basis_set.hpp (100%)
 rename {include => cxx/include}/simde/basis_set/molecular_basis_set.hpp (100%)
 rename {include => cxx/include}/simde/chemical_system/Z_from_symbol.hpp (100%)
 rename {include => cxx/include}/simde/chemical_system/atom.hpp (100%)
 rename {include => cxx/include}/simde/chemical_system/atomic_density_matrix.hpp (100%)
 rename {include => cxx/include}/simde/chemical_system/chemical_system.hpp (100%)
 rename {include => cxx/include}/simde/chemical_system/molecule_from_string.hpp (100%)
 rename {include => cxx/include}/simde/chemical_system/symbol_from_Z.hpp (100%)
 rename {include => cxx/include}/simde/density/density.hpp (100%)
 rename {include => cxx/include}/simde/density/initial_density.hpp (100%)
 rename {include => cxx/include}/simde/derivative/derivative.hpp (100%)
 rename {include => cxx/include}/simde/derivative/derivative_pt.hpp (100%)
 rename {include => cxx/include}/simde/derivative/nuclear.hpp (100%)
 rename {include => cxx/include}/simde/derivative/traits.hpp (100%)
 rename {include => cxx/include}/simde/energy/ao_energy.hpp (100%)
 rename {include => cxx/include}/simde/energy/electrostatic_energy.hpp (100%)
 rename {include => cxx/include}/simde/energy/energy.hpp (100%)
 rename {include => cxx/include}/simde/energy/total_energy.hpp (100%)
 rename {include => cxx/include}/simde/evaluate_braket/evaluate_braket.hpp (100%)
 rename {include => cxx/include}/simde/integration_grids/collocation_matrix.hpp (100%)
 rename {include => cxx/include}/simde/integration_grids/integration_grids.hpp (100%)
 rename {include => cxx/include}/simde/integration_grids/molecular_grid.hpp (100%)
 rename {include => cxx/include}/simde/numerical_methods/eigen_solve.hpp (100%)
 rename {include => cxx/include}/simde/numerical_methods/generalized_eigen_solve.hpp (100%)
 rename {include => cxx/include}/simde/numerical_methods/numerical_methods.hpp (100%)
 rename {include => cxx/include}/simde/optimize/optimize.hpp (100%)
 rename {include => cxx/include}/simde/optimize/optimize_energy.hpp (100%)
 rename {include => cxx/include}/simde/optimize/optimize_pt.hpp (100%)
 rename {include => cxx/include}/simde/quantum_mechanics/fock_operator.hpp (100%)
 rename {include => cxx/include}/simde/quantum_mechanics/initial_guess.hpp (100%)
 rename {include => cxx/include}/simde/quantum_mechanics/quantum_mechanics.hpp (100%)
 rename {include => cxx/include}/simde/quantum_mechanics/update_guess.hpp (100%)
 rename {include => cxx/include}/simde/simde.hpp (100%)
 rename {include => cxx/include}/simde/types.hpp (100%)
 rename {include => cxx/include}/simde/utils/convert.hpp (100%)
 rename {src/python => cxx/src/simde}/basis_set/export_basis_set.hpp (100%)
 rename {src/python => cxx/src/simde}/chemical_system/export_chemical_system.hpp (100%)
 rename {src/python => cxx/src/simde}/derivative/export_derivative.hpp (100%)
 rename {src/python => cxx/src/simde}/energy/export_energy.hpp (100%)
 rename {src/python => cxx/src/simde}/evaluate_braket/export_evaluate_braket.hpp (100%)
 rename src/python/module.cpp => cxx/src/simde/export_simde.cpp (100%)
 rename {src/python => cxx/src/simde}/export_simde.hpp (100%)
 rename {src/python => cxx/src/simde}/numerical_methods/export_numerical_methods.hpp (100%)
 rename {src/python => cxx/src/simde}/optimize/export_optimize.hpp (100%)
 rename {src/python => cxx/src/simde}/quantum_mechanics/export_quantum_mechanics.hpp (100%)
 rename {src/python => cxx/src/simde}/utils/export_utils.hpp (100%)
 create mode 100644 pyproject.toml

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6713c36d..b77bc9e0 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.
@@ -14,72 +14,45 @@
 
 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(simde_version "${CMAKE_CURRENT_LIST_DIR}")
+# Version from scikit-build-core (wheels/sdists) or the latest git tag.
+include(nwx_set_version)
+nwx_set_version(simde_version "${CMAKE_CURRENT_LIST_DIR}")
 project(simde VERSION "${simde_version}" LANGUAGES CXX)
-set(CMAKE_CXX_STANDARD 20)
-
-include(get_cmaize)
-include(nwx_cxx_api_docs)
-
-### Paths ###
-set(SIMDE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src")
-set(SIMDE_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include")
-set(SIMDE_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests")
-set(SIMDE_EXP_DIR "${CMAKE_CURRENT_SOURCE_DIR}/experimental")
-
-nwx_cxx_api_docs("${SIMDE_SOURCE_DIR}" "${SIMDE_INCLUDE_DIR}")
-
-### Options ###
-cmaize_option_list(
-    BUILD_TESTING OFF "Should we build the tests?"
-    BUILD_PYBIND11_PYBINDINGS ON "Build pybind11 python3 bindings?"
-    ENABLE_SIGMA OFF "Should we enable Sigma for uncertainty tracking?"
-)
-
-include(get_chemist)
-
-include(get_pluginplay)
 
-cmaize_add_library(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${SIMDE_SOURCE_DIR}/${PROJECT_NAME}"
-    INCLUDE_DIRS "${SIMDE_INCLUDE_DIR}/${PROJECT_NAME}"
-    DEPENDS chemist pluginplay
-)
-
-# N.B. this is a no-op if BUILD_PYBIND11_PYBINDINGS is not turned on
-include(nwx_pybind11)
-nwx_add_pybind11_module(
-    ${PROJECT_NAME}
-    SOURCE_DIR "${SIMDE_SOURCE_DIR}/python"
-    DEPENDS "${PROJECT_NAME}"
-)
-
-if("${BUILD_TESTING}")
-    set(CXX_TEST_DIR ${SIMDE_TESTS_DIR}/cxx)
-    set(PYTHON_TEST_DIR ${SIMDE_TESTS_DIR}/python)
+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)
+option(BUILD_PYBIND11_BINDINGS "Build Python bindings via pybind11" ON)
 
-    cmaize_add_tests(
-        test_unit_${PROJECT_NAME}
-        SOURCE_DIR "${CXX_TEST_DIR}/unit_tests"
-        INCLUDE_DIRS "${SIMDE_SOURCE_DIR}/${PROJECT_NAME}"
-        DEPENDS Catch2 ${PROJECT_NAME}
-    )
-
-    # N.B. these are no-ops if BUILD_PYBIND11_PYBINDINGS is not turned on
-    nwx_pybind11_tests(
-        py_simde "${PYTHON_TEST_DIR}/unit_tests/test_simde.py"
-        SUBMODULES pluginplay chemist tensorwrapper parallelzone
+# Documentation target
+include(nwx_cxx_api_docs)
+nwx_cxx_api_docs("cxx/include" "cxx/src")
+
+# Dependencies: simde is header-only; its C++ deps come from chemist+pluginplay
+include(get_dependencies)
+get_dependencies(chemist pluginplay)
+
+# Build the library (header-only → nwx_library creates INTERFACE target)
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src"
+    chemist pluginplay)
+
+# Python module
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "cxx/src")
+
+# C++ tests
+if(BUILD_TESTING)
+    include(catch2_tests_from_dir)
+    catch2_tests_from_dir(
+        "unit_test_${PROJECT_NAME}"
+        "tests/cxx/unit_tests"
+        ${PROJECT_NAME}
     )
 endif()
-
-cmaize_add_package(
-    ${PROJECT_NAME} NAMESPACE nwx::
-)
diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake
index c99674d9..9188ad48 100644
--- a/cmake/get_nwx_cmake.cmake
+++ b/cmake/get_nwx_cmake.cmake
@@ -1,4 +1,4 @@
-# Copyright 2024 NWChemEx-Project
+# Copyright 2024 NWChemEx Community
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -14,18 +14,66 @@
 
 include_guard()
 
+# Puts the shared NWXCMake modules on CMAKE_MODULE_PATH. This runs *before*
+# project() so factored helpers (e.g. nwx_set_version) are available to feed
+# project(VERSION ...).
+#
+# Resolution order:
+#   1. A pip-installed `nwxcmake` package (query it for its cmake/ dir). An
+#      editable install (`pip install -e /path/to/NWXCMake`) points at a local
+#      working copy, so NWXCMake edits are picked up with no git push.
+#   2. Fallback: FetchContent from github.com/NWChemEx/NWXCMake.
 macro(get_nwx_cmake)
-    include(FetchContent)
-    FetchContent_Declare(
-        nwx_cmake
-        GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
-    )
-    FetchContent_MakeAvailable(nwx_cmake)
-    set(
-        CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${nwx_cmake_SOURCE_DIR}/cmake"
-        CACHE STRING ""
-        FORCE
-    )
+    if(NOT _NWX_CMAKE_MODULE_DIR)
+        # find_package(Python) needs no enabled language, so it is safe here,
+        # before project(). Request only the interpreter to avoid a dev/compiler
+        # probe this early.
+        find_package(Python QUIET COMPONENTS Interpreter)
+
+        set(_gnc_local_dir "")
+        if(Python_Interpreter_FOUND)
+            execute_process(
+                COMMAND "${Python_EXECUTABLE}" -c
+                    "import nwxcmake,sys;sys.stdout.write(nwxcmake.cmake_dir())"
+                OUTPUT_VARIABLE _gnc_local_dir
+                OUTPUT_STRIP_TRAILING_WHITESPACE
+                RESULT_VARIABLE _gnc_rc
+                ERROR_QUIET
+            )
+            if(NOT _gnc_rc EQUAL 0)
+                set(_gnc_local_dir "")
+            endif()
+        endif()
+
+        if(_gnc_local_dir AND IS_DIRECTORY "${_gnc_local_dir}")
+            message(STATUS
+                "NWXCMake: using local pip package at ${_gnc_local_dir}"
+            )
+            set(_gnc_resolved "${_gnc_local_dir}")
+        else()
+            message(STATUS
+                "NWXCMake: pip package not found; fetching from git"
+            )
+            include(FetchContent)
+            FetchContent_Declare(
+                nwx_cmake
+                GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
+            )
+            FetchContent_MakeAvailable(nwx_cmake)
+            set(_gnc_resolved "${nwx_cmake_SOURCE_DIR}/cmake")
+        endif()
+
+        # Cache the resolved directory (not CMAKE_MODULE_PATH itself) so
+        # reconfigures are stable. Clear this var (or the build dir) to
+        # re-resolve after switching between the pip and git sources.
+        set(_NWX_CMAKE_MODULE_DIR "${_gnc_resolved}"
+            CACHE INTERNAL "Resolved NWXCMake module directory"
+        )
+    endif()
+
+    # Prepend so NWXCMake modules win; set in the caller's scope (macro), do not
+    # FORCE-cache CMAKE_MODULE_PATH (avoids accumulating stale entries).
+    list(PREPEND CMAKE_MODULE_PATH "${_NWX_CMAKE_MODULE_DIR}")
 endmacro()
 
 get_nwx_cmake()
diff --git a/include/simde/basis_set/atomic_basis_set.hpp b/cxx/include/simde/basis_set/atomic_basis_set.hpp
similarity index 100%
rename from include/simde/basis_set/atomic_basis_set.hpp
rename to cxx/include/simde/basis_set/atomic_basis_set.hpp
diff --git a/include/simde/basis_set/basis_set.hpp b/cxx/include/simde/basis_set/basis_set.hpp
similarity index 100%
rename from include/simde/basis_set/basis_set.hpp
rename to cxx/include/simde/basis_set/basis_set.hpp
diff --git a/include/simde/basis_set/molecular_basis_set.hpp b/cxx/include/simde/basis_set/molecular_basis_set.hpp
similarity index 100%
rename from include/simde/basis_set/molecular_basis_set.hpp
rename to cxx/include/simde/basis_set/molecular_basis_set.hpp
diff --git a/include/simde/chemical_system/Z_from_symbol.hpp b/cxx/include/simde/chemical_system/Z_from_symbol.hpp
similarity index 100%
rename from include/simde/chemical_system/Z_from_symbol.hpp
rename to cxx/include/simde/chemical_system/Z_from_symbol.hpp
diff --git a/include/simde/chemical_system/atom.hpp b/cxx/include/simde/chemical_system/atom.hpp
similarity index 100%
rename from include/simde/chemical_system/atom.hpp
rename to cxx/include/simde/chemical_system/atom.hpp
diff --git a/include/simde/chemical_system/atomic_density_matrix.hpp b/cxx/include/simde/chemical_system/atomic_density_matrix.hpp
similarity index 100%
rename from include/simde/chemical_system/atomic_density_matrix.hpp
rename to cxx/include/simde/chemical_system/atomic_density_matrix.hpp
diff --git a/include/simde/chemical_system/chemical_system.hpp b/cxx/include/simde/chemical_system/chemical_system.hpp
similarity index 100%
rename from include/simde/chemical_system/chemical_system.hpp
rename to cxx/include/simde/chemical_system/chemical_system.hpp
diff --git a/include/simde/chemical_system/molecule_from_string.hpp b/cxx/include/simde/chemical_system/molecule_from_string.hpp
similarity index 100%
rename from include/simde/chemical_system/molecule_from_string.hpp
rename to cxx/include/simde/chemical_system/molecule_from_string.hpp
diff --git a/include/simde/chemical_system/symbol_from_Z.hpp b/cxx/include/simde/chemical_system/symbol_from_Z.hpp
similarity index 100%
rename from include/simde/chemical_system/symbol_from_Z.hpp
rename to cxx/include/simde/chemical_system/symbol_from_Z.hpp
diff --git a/include/simde/density/density.hpp b/cxx/include/simde/density/density.hpp
similarity index 100%
rename from include/simde/density/density.hpp
rename to cxx/include/simde/density/density.hpp
diff --git a/include/simde/density/initial_density.hpp b/cxx/include/simde/density/initial_density.hpp
similarity index 100%
rename from include/simde/density/initial_density.hpp
rename to cxx/include/simde/density/initial_density.hpp
diff --git a/include/simde/derivative/derivative.hpp b/cxx/include/simde/derivative/derivative.hpp
similarity index 100%
rename from include/simde/derivative/derivative.hpp
rename to cxx/include/simde/derivative/derivative.hpp
diff --git a/include/simde/derivative/derivative_pt.hpp b/cxx/include/simde/derivative/derivative_pt.hpp
similarity index 100%
rename from include/simde/derivative/derivative_pt.hpp
rename to cxx/include/simde/derivative/derivative_pt.hpp
diff --git a/include/simde/derivative/nuclear.hpp b/cxx/include/simde/derivative/nuclear.hpp
similarity index 100%
rename from include/simde/derivative/nuclear.hpp
rename to cxx/include/simde/derivative/nuclear.hpp
diff --git a/include/simde/derivative/traits.hpp b/cxx/include/simde/derivative/traits.hpp
similarity index 100%
rename from include/simde/derivative/traits.hpp
rename to cxx/include/simde/derivative/traits.hpp
diff --git a/include/simde/energy/ao_energy.hpp b/cxx/include/simde/energy/ao_energy.hpp
similarity index 100%
rename from include/simde/energy/ao_energy.hpp
rename to cxx/include/simde/energy/ao_energy.hpp
diff --git a/include/simde/energy/electrostatic_energy.hpp b/cxx/include/simde/energy/electrostatic_energy.hpp
similarity index 100%
rename from include/simde/energy/electrostatic_energy.hpp
rename to cxx/include/simde/energy/electrostatic_energy.hpp
diff --git a/include/simde/energy/energy.hpp b/cxx/include/simde/energy/energy.hpp
similarity index 100%
rename from include/simde/energy/energy.hpp
rename to cxx/include/simde/energy/energy.hpp
diff --git a/include/simde/energy/total_energy.hpp b/cxx/include/simde/energy/total_energy.hpp
similarity index 100%
rename from include/simde/energy/total_energy.hpp
rename to cxx/include/simde/energy/total_energy.hpp
diff --git a/include/simde/evaluate_braket/evaluate_braket.hpp b/cxx/include/simde/evaluate_braket/evaluate_braket.hpp
similarity index 100%
rename from include/simde/evaluate_braket/evaluate_braket.hpp
rename to cxx/include/simde/evaluate_braket/evaluate_braket.hpp
diff --git a/include/simde/integration_grids/collocation_matrix.hpp b/cxx/include/simde/integration_grids/collocation_matrix.hpp
similarity index 100%
rename from include/simde/integration_grids/collocation_matrix.hpp
rename to cxx/include/simde/integration_grids/collocation_matrix.hpp
diff --git a/include/simde/integration_grids/integration_grids.hpp b/cxx/include/simde/integration_grids/integration_grids.hpp
similarity index 100%
rename from include/simde/integration_grids/integration_grids.hpp
rename to cxx/include/simde/integration_grids/integration_grids.hpp
diff --git a/include/simde/integration_grids/molecular_grid.hpp b/cxx/include/simde/integration_grids/molecular_grid.hpp
similarity index 100%
rename from include/simde/integration_grids/molecular_grid.hpp
rename to cxx/include/simde/integration_grids/molecular_grid.hpp
diff --git a/include/simde/numerical_methods/eigen_solve.hpp b/cxx/include/simde/numerical_methods/eigen_solve.hpp
similarity index 100%
rename from include/simde/numerical_methods/eigen_solve.hpp
rename to cxx/include/simde/numerical_methods/eigen_solve.hpp
diff --git a/include/simde/numerical_methods/generalized_eigen_solve.hpp b/cxx/include/simde/numerical_methods/generalized_eigen_solve.hpp
similarity index 100%
rename from include/simde/numerical_methods/generalized_eigen_solve.hpp
rename to cxx/include/simde/numerical_methods/generalized_eigen_solve.hpp
diff --git a/include/simde/numerical_methods/numerical_methods.hpp b/cxx/include/simde/numerical_methods/numerical_methods.hpp
similarity index 100%
rename from include/simde/numerical_methods/numerical_methods.hpp
rename to cxx/include/simde/numerical_methods/numerical_methods.hpp
diff --git a/include/simde/optimize/optimize.hpp b/cxx/include/simde/optimize/optimize.hpp
similarity index 100%
rename from include/simde/optimize/optimize.hpp
rename to cxx/include/simde/optimize/optimize.hpp
diff --git a/include/simde/optimize/optimize_energy.hpp b/cxx/include/simde/optimize/optimize_energy.hpp
similarity index 100%
rename from include/simde/optimize/optimize_energy.hpp
rename to cxx/include/simde/optimize/optimize_energy.hpp
diff --git a/include/simde/optimize/optimize_pt.hpp b/cxx/include/simde/optimize/optimize_pt.hpp
similarity index 100%
rename from include/simde/optimize/optimize_pt.hpp
rename to cxx/include/simde/optimize/optimize_pt.hpp
diff --git a/include/simde/quantum_mechanics/fock_operator.hpp b/cxx/include/simde/quantum_mechanics/fock_operator.hpp
similarity index 100%
rename from include/simde/quantum_mechanics/fock_operator.hpp
rename to cxx/include/simde/quantum_mechanics/fock_operator.hpp
diff --git a/include/simde/quantum_mechanics/initial_guess.hpp b/cxx/include/simde/quantum_mechanics/initial_guess.hpp
similarity index 100%
rename from include/simde/quantum_mechanics/initial_guess.hpp
rename to cxx/include/simde/quantum_mechanics/initial_guess.hpp
diff --git a/include/simde/quantum_mechanics/quantum_mechanics.hpp b/cxx/include/simde/quantum_mechanics/quantum_mechanics.hpp
similarity index 100%
rename from include/simde/quantum_mechanics/quantum_mechanics.hpp
rename to cxx/include/simde/quantum_mechanics/quantum_mechanics.hpp
diff --git a/include/simde/quantum_mechanics/update_guess.hpp b/cxx/include/simde/quantum_mechanics/update_guess.hpp
similarity index 100%
rename from include/simde/quantum_mechanics/update_guess.hpp
rename to cxx/include/simde/quantum_mechanics/update_guess.hpp
diff --git a/include/simde/simde.hpp b/cxx/include/simde/simde.hpp
similarity index 100%
rename from include/simde/simde.hpp
rename to cxx/include/simde/simde.hpp
diff --git a/include/simde/types.hpp b/cxx/include/simde/types.hpp
similarity index 100%
rename from include/simde/types.hpp
rename to cxx/include/simde/types.hpp
diff --git a/include/simde/utils/convert.hpp b/cxx/include/simde/utils/convert.hpp
similarity index 100%
rename from include/simde/utils/convert.hpp
rename to cxx/include/simde/utils/convert.hpp
diff --git a/src/python/basis_set/export_basis_set.hpp b/cxx/src/simde/basis_set/export_basis_set.hpp
similarity index 100%
rename from src/python/basis_set/export_basis_set.hpp
rename to cxx/src/simde/basis_set/export_basis_set.hpp
diff --git a/src/python/chemical_system/export_chemical_system.hpp b/cxx/src/simde/chemical_system/export_chemical_system.hpp
similarity index 100%
rename from src/python/chemical_system/export_chemical_system.hpp
rename to cxx/src/simde/chemical_system/export_chemical_system.hpp
diff --git a/src/python/derivative/export_derivative.hpp b/cxx/src/simde/derivative/export_derivative.hpp
similarity index 100%
rename from src/python/derivative/export_derivative.hpp
rename to cxx/src/simde/derivative/export_derivative.hpp
diff --git a/src/python/energy/export_energy.hpp b/cxx/src/simde/energy/export_energy.hpp
similarity index 100%
rename from src/python/energy/export_energy.hpp
rename to cxx/src/simde/energy/export_energy.hpp
diff --git a/src/python/evaluate_braket/export_evaluate_braket.hpp b/cxx/src/simde/evaluate_braket/export_evaluate_braket.hpp
similarity index 100%
rename from src/python/evaluate_braket/export_evaluate_braket.hpp
rename to cxx/src/simde/evaluate_braket/export_evaluate_braket.hpp
diff --git a/src/python/module.cpp b/cxx/src/simde/export_simde.cpp
similarity index 100%
rename from src/python/module.cpp
rename to cxx/src/simde/export_simde.cpp
diff --git a/src/python/export_simde.hpp b/cxx/src/simde/export_simde.hpp
similarity index 100%
rename from src/python/export_simde.hpp
rename to cxx/src/simde/export_simde.hpp
diff --git a/src/python/numerical_methods/export_numerical_methods.hpp b/cxx/src/simde/numerical_methods/export_numerical_methods.hpp
similarity index 100%
rename from src/python/numerical_methods/export_numerical_methods.hpp
rename to cxx/src/simde/numerical_methods/export_numerical_methods.hpp
diff --git a/src/python/optimize/export_optimize.hpp b/cxx/src/simde/optimize/export_optimize.hpp
similarity index 100%
rename from src/python/optimize/export_optimize.hpp
rename to cxx/src/simde/optimize/export_optimize.hpp
diff --git a/src/python/quantum_mechanics/export_quantum_mechanics.hpp b/cxx/src/simde/quantum_mechanics/export_quantum_mechanics.hpp
similarity index 100%
rename from src/python/quantum_mechanics/export_quantum_mechanics.hpp
rename to cxx/src/simde/quantum_mechanics/export_quantum_mechanics.hpp
diff --git a/src/python/utils/export_utils.hpp b/cxx/src/simde/utils/export_utils.hpp
similarity index 100%
rename from src/python/utils/export_utils.hpp
rename to cxx/src/simde/utils/export_utils.hpp
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 00000000..03dcfb04
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,45 @@
+# 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",
+    "nwchemex-nwxcmake @ git+https://github.com/NWChemEx/NWXCMake",
+]
+build-backend = "scikit_build_core.build"
+
+[project]
+name = "nwchemex-simde"
+dynamic = ["version"]
+description = "Simulation Domain Extensions 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_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 114cdbd583a43086151e32c9e5fff8f03d2f2c17 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 2 Jul 2026 09:00:40 -0500
Subject: [PATCH 02/20] adds upstream dependencies

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

diff --git a/pyproject.toml b/pyproject.toml
index 03dcfb04..c2d671c3 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -27,6 +27,10 @@ dynamic = ["version"]
 description = "Simulation Domain Extensions for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
+dependencies = [
+    "nwchemex-pluginplay",
+    "nwchemex-chemist",
+]
 
 [tool.scikit-build]
 metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"

From 71b4f6e4ba4318a71ae5df301496382e60e57646 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 6 Jul 2026 14:55:47 -0500
Subject: [PATCH 03/20] code cleanup

---
 CMakeLists.txt | 20 +++++++-------------
 1 file changed, 7 insertions(+), 13 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index b77bc9e0..1cb14d95 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -24,11 +24,7 @@ nwx_set_version(simde_version "${CMAKE_CURRENT_LIST_DIR}")
 project(simde VERSION "${simde_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)
-option(BUILD_PYBIND11_BINDINGS "Build Python bindings via pybind11" ON)
+include(set_default_nwx_options)
 
 # Documentation target
 include(nwx_cxx_api_docs)
@@ -48,11 +44,9 @@ include(nwx_python_module)
 nwx_python_module(${PROJECT_NAME} "cxx/src")
 
 # C++ tests
-if(BUILD_TESTING)
-    include(catch2_tests_from_dir)
-    catch2_tests_from_dir(
-        "unit_test_${PROJECT_NAME}"
-        "tests/cxx/unit_tests"
-        ${PROJECT_NAME}
-    )
-endif()
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    "unit_test_${PROJECT_NAME}"
+    "tests/cxx/unit_tests"
+    ${PROJECT_NAME}
+)

From cac6c959d93b8c774f5bc51c7ccc5b256fef51a8 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 7 Jul 2026 09:26:37 -0500
Subject: [PATCH 04/20] adds mac files to gitignore

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

diff --git a/.gitignore b/.gitignore
index 09e31b5a..d03a068a 100644
--- a/.gitignore
+++ b/.gitignore
@@ -48,3 +48,6 @@ toolchain.cmake
 
 # Commonly install to a subdirectory called install
 install/
+
+# These are MacOS files
+.DS_Store
\ No newline at end of file

From 2513ce2195a2a68b9c09987910230fb581efc718 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 14:56:47 -0500
Subject: [PATCH 05/20] Retarget NWChemEx/ -> ryanmrichard/ for fork testing;
 adopt test_nwx_cmake_build

Also adds a session-scoped RuntimeView pytest fixture (needed since chemist/
pluginplay-backed tests construct multiple objects that touch MPI), fixes a
missing .gitignore trailing newline, and fixes the workflow's stale
".github Pull Request Workflow" name.

Verified locally end-to-end (docker ubuntu:24.04 + gcc-14): configure,
build, full CTest suite (15/15), and pytest (82/82) all pass; pre-commit
(isort/black/flake8/clang-format/license-eye) all pass.

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
---
 .github/workflows/merge.yaml        |  6 ++---
 .github/workflows/pull_request.yaml | 14 ++++++------
 .gitignore                          |  2 +-
 cmake/get_nwx_cmake.cmake           |  2 +-
 tests/python/conftest.py            | 35 +++++++++++++++++++++++++++++
 5 files changed, 47 insertions(+), 12 deletions(-)
 create mode 100644 tests/python/conftest.py

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index b06caaf4..87f0abaf 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: "simde_cxx_api"
     secrets: inherit
diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml
index 7a6060df..bf2537cd 100644
--- a/.github/workflows/pull_request.yaml
+++ b/.github/workflows/pull_request.yaml
@@ -13,23 +13,23 @@
 # limitations under the License.
 #
 
-name: .github Pull Request Workflow
+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: "simde_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/.gitignore b/.gitignore
index d03a068a..8957ea96 100644
--- a/.gitignore
+++ b/.gitignore
@@ -50,4 +50,4 @@ toolchain.cmake
 install/
 
 # These are MacOS files
-.DS_Store
\ No newline at end of file
+.DS_Store
diff --git a/cmake/get_nwx_cmake.cmake b/cmake/get_nwx_cmake.cmake
index 9188ad48..c936012a 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..d9c5a96e
--- /dev/null
+++ b/tests/python/conftest.py
@@ -0,0 +1,35 @@
+#
+# 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 parallelzone as pz
+import pytest
+
+
+@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 2ecb16ed515a513a5887d2e8cb294090c7529f67 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 9 Jul 2026 15:22:52 -0500
Subject: [PATCH 06/20] Retrigger CI: workflow write permissions now enabled


From 81cc6444c4f9bb6ef4eeea87d03842c5854f9745 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Fri, 10 Jul 2026 10:41:56 -0500
Subject: [PATCH 07/20] Retarget NWXCMake build dependency to fork

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index c2d671c3..108af751 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 649b9210c8f410f748e071a551b8127b408efe13 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Fri, 10 Jul 2026 11:46:32 -0500
Subject: [PATCH 08/20] Add TestPyPI publish job to merge.yaml (needs_mpi,
 needs_boost, extra_index_url)

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
---
 .github/workflows/merge.yaml | 49 ++++++++++++++++++++++++++++++++++++
 1 file changed, 49 insertions(+)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index 87f0abaf..bfa11a84 100644
--- a/.github/workflows/merge.yaml
+++ b/.github/workflows/merge.yaml
@@ -30,3 +30,52 @@ jobs:
     with:
       doc_target: "simde_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: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+          extra_index_url: https://test.pypi.org/simple/
+          needs_mpi: "true"
+          needs_boost: "true"
+
+      - name: Upload Distribution Artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-${{ matrix.os }}
+          path: dist/
+
+  # A separate, ubuntu-only publish job (rather than a publish step per
+  # build_pypi_dist leg) because pypa/gh-action-pypi-publish only runs on
+  # Linux, and because PyPI trusted publishing does not support reusable
+  # workflows (this job must be defined directly here, not delegated).
+  deploy_to_pypi:
+    needs: build_pypi_dist
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+    steps:
+      - name: Download All Distributions
+        uses: actions/download-artifact@v4
+        with:
+          pattern: dist-*
+          path: dist
+          merge-multiple: true
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/
+          repository-url: https://test.pypi.org/legacy/

From f87a391c2506861beca65de769c4313e04a0e3a9 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 12:37:03 -0500
Subject: [PATCH 09/20] Re-trigger CI to rebuild wheel with OpenMPI 4.1.6 fix
 (matches Ubuntu's ambient MPI ABI)


From eb43e8edea2dc7e8b001159c0b726b6c608a83ca Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 13:08:43 -0500
Subject: [PATCH 10/20] Re-trigger CI to rebuild wheel with OpenMPI
 --enable-mpirun-prefix-by-default fix


From 6dc38cca438d3a2891b0840c2baf7b42e641b9f3 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 13:45:25 -0500
Subject: [PATCH 11/20] Re-trigger CI to rebuild wheel with OpenMPI
 --disable-dlopen fix


From 7f729a87ce181b22330b729bd82f0e09cc1e138b Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 14:32:50 -0500
Subject: [PATCH 12/20] Republish: pick up build_pypi_dist fix (stop vendoring
 MPI, require system MPI on Linux)


From eb6c033a92871b8ae4c1933999d06c531817af9e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Sun, 12 Jul 2026 22:28:28 -0500
Subject: [PATCH 13/20] 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 993dedaef49311c38250478644bd4df44f8fe22c Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 15 Jul 2026 10:12:34 -0500
Subject: [PATCH 14/20] use fork

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

diff --git a/pyproject.toml b/pyproject.toml
index 108af751..59b46bc9 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -28,8 +28,8 @@ description = "Simulation Domain Extensions for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
-    "nwchemex-pluginplay",
-    "nwchemex-chemist",
+    "nwchemex-pluginplay @ git+https://github.com/ryanmrichard/PluginPlay",
+    "nwchemex-chemist @ git+https://github.com/ryanmrichard/Chemist",
 ]
 
 [tool.scikit-build]

From 3a766a6c8ba09307cb15b43a0bd55f8de7abd575 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 12:16:22 -0500
Subject: [PATCH 15/20] add pre-commit to gitignore

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

diff --git a/.gitignore b/.gitignore
index 8957ea96..dc56d3f4 100644
--- a/.gitignore
+++ b/.gitignore
@@ -51,3 +51,6 @@ install/
 
 # These are MacOS files
 .DS_Store
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

From ce268ec407f8b5cdc96a0c120bca78820700be37 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Mon, 3 Aug 2026 12:27:22 -0500
Subject: [PATCH 16/20] update pyproject.toml

---
 pyproject.toml | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 59b46bc9..b1fc1f47 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -32,6 +32,9 @@ dependencies = [
     "nwchemex-chemist @ git+https://github.com/ryanmrichard/Chemist",
 ]
 
+[project.optional-dependencies]
+dev = ["pytest", "pre-commit"]
+
 [tool.scikit-build]
 metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
 cmake.build-type = "Release"
@@ -46,4 +49,4 @@ 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 4bc8040ebbff23716990c57d09513362844f70a4 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 4 Aug 2026 11:52:23 -0500
Subject: [PATCH 17/20] 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 bf2537cd..5a5f216d 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 a244cb4ae27d727ac415ad9669f740c47b90bfc3 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Tue, 4 Aug 2026 21:45:45 -0500
Subject: [PATCH 18/20] move nwxcmake/pybind11 to project

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

diff --git a/pyproject.toml b/pyproject.toml
index b1fc1f47..29c095a7 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 = "Simulation Domain Extensions for the NWChemEx ecosystem"
 license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
+    "pybind11",
+    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
     "nwchemex-pluginplay @ git+https://github.com/ryanmrichard/PluginPlay",
     "nwchemex-chemist @ git+https://github.com/ryanmrichard/Chemist",
 ]

From e438428c95c330c66e43130d54e3f928d539f27e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 5 Aug 2026 10:32:34 -0500
Subject: [PATCH 19/20] 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..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

From cd326c78bfbe1410c7ec53edc1428d78988ff67e Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Thu, 6 Aug 2026 09:39:01 -0500
Subject: [PATCH 20/20] Migrate CI/CD to NWChemEx org, master branch, real PyPI

- Repoint all ryanmrichard/.github references to NWChemEx/.github
- Flip merge.yaml/pull_request.yaml triggers from build_overhaul to master
- Drop TestPyPI repository-url/extra_index_url, publish to real PyPI
- Repoint get_nwx_cmake.cmake at NWChemEx/NWXCMake
- Pin sibling deps to published PyPI floors instead of git URLs
---
 .github/workflows/merge.yaml        | 12 +++++-------
 .github/workflows/nightly.yaml      |  4 ++--
 .github/workflows/pull_request.yaml | 10 +++++-----
 cmake/get_nwx_cmake.cmake           |  2 +-
 pyproject.toml                      |  6 +++---
 5 files changed, 16 insertions(+), 18 deletions(-)

diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml
index bfa11a84..71e1f134 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: "simde_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]
@@ -43,11 +43,10 @@ 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' }}
-          extra_index_url: https://test.pypi.org/simple/
           needs_mpi: "true"
           needs_boost: "true"
 
@@ -78,4 +77,3 @@ 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 5a5f216d..cd68ed1e 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: "simde_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 c936012a..9188ad48 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 29c095a7..4557adf4 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -27,9 +27,9 @@ license = { text = "Apache-2.0" }
 requires-python = ">=3.8"
 dependencies = [
     "pybind11",
-    "nwchemex-nwxcmake @ git+https://github.com/ryanmrichard/NWXCMake",
-    "nwchemex-pluginplay @ git+https://github.com/ryanmrichard/PluginPlay",
-    "nwchemex-chemist @ git+https://github.com/ryanmrichard/Chemist",
+    "nwchemex-nwxcmake>=0.1.0",
+    "nwchemex-pluginplay>=1.0.63",
+    "nwchemex-chemist>=1.3.44",
 ]
 
 [project.optional-dependencies]