Python bindings

.github/workflows/pull_request.yaml

@@ -33,3 +33,81 @@ jobs:
     uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
     with:
       compilers: '["gcc-14", "clang-18"]'
+
+  test_python:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Install clang-18
+        run: |
+          sudo apt-get update -y
+          sudo apt-get install -y clang-18
+          echo "CC=clang-18" >> $GITHUB_ENV
+          echo "CXX=clang++-18" >> $GITHUB_ENV
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Editable install (dev)
+        run: pip install -e ".[dev]"
+
+      - name: Run C++ tests
+        run: cd build && ctest --output-on-failure
+
+      - name: Run Python tests
+        run: pytest tests/python/
+
+  deploy_to_testpypi:
+    needs: test_python
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - os: ubuntu-latest
+            cibw_build: cp312-manylinux_x86_64
+          - os: macos-14
+            cibw_build: cp312-macosx_arm64
+    runs-on: ${{ matrix.os }}
+    permissions:
+      id-token: write
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Set pretend version for TestPyPI (unique per workflow run)
+        run: |
+          python3 -m pip install --upgrade pip
+          python3 -m pip install "setuptools-scm>=8"
+          python3 <<'PY'
+          import os
+
+          from setuptools_scm import get_version
+
+          gh_env = os.environ.get("GITHUB_ENV")
+          if not gh_env:
+              raise SystemExit("GITHUB_ENV is not set")
+
+          base = get_version(local_scheme="no-local-version")
+          rid = os.environ["GITHUB_RUN_ID"]
+          pretend = f"{base}.post{rid}"
+          with open(gh_env, "a", encoding="utf-8") as f:
+              f.write(f"SETUPTOOLS_SCM_PRETEND_VERSION={pretend}\n")
+          print(f"SETUPTOOLS_SCM_PRETEND_VERSION={pretend}")
+          PY
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.22.0
+        env:
+          CIBW_BUILD: ${{ matrix.cibw_build }}
+
+      - name: Publish to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: wheelhouse/
+          repository-url: https://test.pypi.org/legacy/

.gitignore

@@ -13,3 +13,8 @@
 # limitations under the License.
 
 venv/
+.cache/
+.venv/
+build/
+__pycache__/
+.pytest_cache/

CMakeLists.txt

@@ -13,47 +13,50 @@
 # limitations under the License.
 
 cmake_minimum_required(VERSION 3.14)
+
+# Version from scikit-build-core when building wheels/sdists; plain CMake keeps 1.0.0.
+# project(VERSION) accepts only numeric major.minor.patch[.tweak]; strip any PEP440 suffix.
+if(DEFINED SKBUILD_PROJECT_VERSION AND NOT SKBUILD_PROJECT_VERSION STREQUAL "")
+    set(_wtf_version_source "${SKBUILD_PROJECT_VERSION}")
+else()
+    set(_wtf_version_source "1.0.0")
+endif()
+if(_wtf_version_source MATCHES "^([0-9]+)\\.([0-9]+)\\.([0-9]+)")
+    set(_wtf_cmake_version "${CMAKE_MATCH_1}.${CMAKE_MATCH_2}.${CMAKE_MATCH_3}")
+else()
+    set(_wtf_cmake_version "1.0.0")
+endif()
+
 # Downloads common CMake modules used throughout NWChemEx
+project(wtf VERSION "${_wtf_cmake_version}" LANGUAGES CXX)
+
 include(cmake/get_nwx_cmake.cmake)
 
-project(wtf VERSION "1.0.0" LANGUAGES CXX)
-include(cmake/disable_in_source_builds.cmake)
+include(disable_in_source_builds)
 set(CMAKE_CXX_STANDARD 20)
+set(CMAKE_CXX_SCAN_FOR_MODULES OFF)
 
 # TODO: Make these into proper options
 set(BUILD_TESTING TRUE)
 set(CMAKE_BUILD_SHARED_LIBS ON)
-
-include(cmake/get_dependencies.cmake)
+option(BUILD_PYBIND11_BINDINGS "Build Python bindings via pybind11" ON)
 
 # Define the documentation target
 include(nwx_cxx_api_docs)
-nwx_cxx_api_docs("include" "src")
+nwx_cxx_api_docs("cxx/include" "cxx/src")
 
 # Build the Library
-file(GLOB_RECURSE WTF_HEADER_FILES CONFIGURE_DEPENDS include/wtf/*.hpp)
-file(GLOB_RECURSE WTF_SOURCE_FILES CONFIGURE_DEPENDS src/wtf/*.cpp)
-add_library(${PROJECT_NAME} ${WTF_SOURCE_FILES})
-target_link_libraries(${PROJECT_NAME})
-target_include_directories(${PROJECT_NAME}
-    PUBLIC
-        $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>
-        $<INSTALL_INTERFACE:include>
-)
-
-if(${BUILD_TESTING})
-    include(CTest)
-    get_dependencies(catch2)
-    include(cmake/catch2_tests_from_dir.cmake)
-    catch2_tests_from_dir(
-        "unit_test_${PROJECT_NAME}"
-        tests/unit_tests/wtf
-        ${PROJECT_NAME}
-    )
-endif()
-
-include(cmake/install_target.cmake)
-install_library(
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src")
+
+# Register the C++ tests
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    "unit_test_${PROJECT_NAME}"
+    "tests/cxx/unit_tests/${PROJECT_NAME}"
     ${PROJECT_NAME}
-    "${CMAKE_CURRENT_SOURCE_DIR}/include/${PROJECT_NAME}"
 )
+
+# Register the Python module
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "cxx/src")

README.md

@@ -25,6 +25,42 @@ writes their interfaces in terms of "weakly typed" objects like `Float` and
 `FloatBuffer`, and determination of the actual floating-point type is deferred
 to runtime.
 
+## Development Setup
+
+### Prerequisites
+
+- CMake >= 3.14
+- A C++20-capable compiler
+- Python >= 3.8
+
+### Editable install
+
+Create and activate a virtual environment, then install the package in editable
+(dev) mode. This builds the Python bindings and the C++ test suite:
+
+```bash
+python3 -m venv .venv
+source .venv/bin/activate
+pip install -e ".[dev]"
+```
+
+### Running the C++ tests
+
+The editable install keeps its build tree in `build/` (configured via
+`build-dir` in `pyproject.toml`). Run CTest directly from there:
+
+```bash
+cd build && ctest --output-on-failure
+```
+
+### Running the Python tests
+
+With the virtual environment active:
+
+```bash
+pytest tests/python/
+```
+
 ## Problem Description
 
 Full description (TODO: Add link to the documentation)

cmake/get_nwx_cmake.cmake

@@ -18,7 +18,7 @@ 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(

cxx/src/wtf/export_wtf.cpp

@@ -0,0 +1,23 @@
+/*
+ * 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.
+ */
+
+#include "export_wtf.hpp"
+
+namespace wtf {
+
+PYBIND11_MODULE(wtf, m) { fp::export_float(m); }
+
+} // namespace wtf