Update workflows and configuration for improved dependency management and versioning

Author: skilledwolf

.github/workflows/build-and-test.yml

@@ -32,7 +32,7 @@ jobs:
         if: runner.os == 'macOS'
         run: |
           brew update
-          brew install fftw cmake ninja pkg-config libomp boost || true
+          brew install fftw cmake ninja libomp boost || true
 
       - name: Build wheel (scikit-build-core)
         run: |

.github/workflows/release.yml

@@ -14,6 +14,8 @@ jobs:
       contents: read
     steps:
       - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
 
       - uses: actions/setup-python@v5
         with:
@@ -37,6 +39,8 @@ jobs:
       contents: read
     steps:
       - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
 
       - name: Build wheels with cibuildwheel
         uses: pypa/cibuildwheel@v2.21.3
@@ -107,11 +111,13 @@ jobs:
       contents: read
     steps:
       - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
 
       - name: Install Homebrew deps
         run: |
           brew update
-          brew install fftw libomp boost cmake ninja pkg-config || true
+          brew install fftw libomp boost cmake ninja || true
 
       - name: Build wheels with cibuildwheel
         uses: pypa/cibuildwheel@v2.21.3

CMakeLists.txt

@@ -1,5 +1,16 @@
 cmake_minimum_required(VERSION 3.21)
-project(cpp_hf VERSION 0.1.0 LANGUAGES CXX)
+
+# Prefer the project version provided by scikit-build-core when building wheels.
+# This lets you set the version in one place (pyproject.toml), and CMake picks it up
+# via the SKBUILD_PROJECT_VERSION cache variable. Fallback used for direct CMake builds.
+if (DEFINED SKBUILD_PROJECT_VERSION AND NOT "${SKBUILD_PROJECT_VERSION}" STREQUAL "")
+  set(CPP_HF_VERSION "${SKBUILD_PROJECT_VERSION}")
+else()
+  # Fallback for plain CMake builds without scikit-build-core
+  set(CPP_HF_VERSION "0.0")
+endif()
+
+project(cpp_hf VERSION ${CPP_HF_VERSION} LANGUAGES CXX)
 
 # Prefer CONFIG packages for Boost on newer CMake
 if (POLICY CMP0167)

pyproject.toml

@@ -1,10 +1,15 @@
 [build-system]
-requires = ["scikit-build-core>=0.9", "pybind11>=2.11", "numpy"]
+requires = [
+  "scikit-build-core>=0.9",
+  "pybind11>=2.11",
+  "numpy",
+  "setuptools_scm>=7",
+]
 build-backend = "scikit_build_core.build"
 
 [project]
 name = "cpp_hf"
-version = "0.1.0"
+dynamic = ["version"]
 description = "Hartree–Fock (k-grid) with FFTW + Eigen via pybind11"
 readme = "Readme.md"
 requires-python = ">=3.8"
@@ -35,3 +40,12 @@ minimum-version = "3.21"
 
 # You can pass -C cmake.define.X=... flags via pip to toggle features:
 #   pip install . -C cmake.define.HF_USE_OPENMP=ON -C cmake.define.HF_USE_FFTW_THREADS=ON
+
+[tool.scikit-build.metadata.version]
+provider = "scikit_build_core.setuptools_scm"
+
+[tool.setuptools_scm]
+# Strip leading 'v' from tags like v1.2.3 automatically
+version_scheme = "guess-next-dev"
+local_scheme = "node-and-date"
+fallback_version = "0.0"