CI: setup cibuildwheel (#36)

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

.github/workflows/release.yaml

@@ -28,6 +28,49 @@ jobs:
         with:
           name: release-dists
           path: dist/
+  release-wheel:
+    name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          # linux-64
+          - os: ubuntu-latest
+            python: 312
+            platform_id: manylinux_x86_64
+          # macos-x86-64
+          - os: macos-13
+            python: 312
+            platform_id: macosx_x86_64
+          # macos-arm64
+          - os: macos-14
+            python: 312
+            platform_id: macosx_arm64
+          # win-64
+          - os: windows-2019
+            python: 312
+            platform_id: win_amd64
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up uv
+        uses: astral-sh/setup-uv@v3
+        with:
+          enable-cache: true
+          cache-dependency-glob: |
+            **/requirements*.txt
+            **/pyproject.toml
+        if: runner.os != 'Linux'
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          CIBW_ARCHS: all
+          CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
+          CIBW_BUILD_FRONTEND: "build[uv]"
+      - uses: actions/upload-artifact@v4
+        with:
+          name: release-cibw-cp${{ matrix.python }}-${{ matrix.platform_id }}-${{ strategy.job-index }}
+          path: ./wheelhouse/*.whl
   pypi-publish:
     name: Release to pypi
     runs-on: ubuntu-latest
@@ -37,13 +80,15 @@ jobs:
     if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
     needs:
       - release-build
+      - release-wheel
     permissions:
       id-token: write
     steps:
       - name: Retrieve release distributions
         uses: actions/download-artifact@v4
         with:
-          name: release-dists
+          merge-multiple: true
+          pattern: release-*
           path: dist/
       - name: Publish release distributions to PyPI
         uses: pypa/gh-action-pypi-publish@release/v1

CMakeLists.txt

@@ -22,7 +22,8 @@ endif()
 if(BUILD_CPP_IF
    AND USE_PT_PYTHON_LIBS
    AND NOT CMAKE_CROSSCOMPILING
-   AND NOT SKBUILD)
+   AND NOT SKBUILD
+   OR "$ENV{CIBUILDWHEEL}" STREQUAL "1")
   find_package(
     Python
     COMPONENTS Interpreter

build_backend/__init__.py

@@ -0,0 +1 @@
+"""Customized PEP-517 build backend."""

build_backend/dp_backend.py

@@ -0,0 +1,48 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""A PEP-517 backend to add customized dependencies."""
+
+import os
+
+from scikit_build_core import build as _orig
+
+__all__ = [
+    "build_sdist",
+    "build_wheel",
+    "get_requires_for_build_sdist",
+    "get_requires_for_build_wheel",
+    "prepare_metadata_for_build_wheel",
+    "prepare_metadata_for_build_editable",
+    "build_editable",
+    "get_requires_for_build_editable",
+]
+
+
+def __dir__() -> list[str]:
+    return __all__
+
+
+prepare_metadata_for_build_wheel = _orig.prepare_metadata_for_build_wheel
+build_wheel = _orig.build_wheel
+build_sdist = _orig.build_sdist
+get_requires_for_build_sdist = _orig.get_requires_for_build_sdist
+prepare_metadata_for_build_editable = _orig.prepare_metadata_for_build_editable
+build_editable = _orig.build_editable
+get_requires_for_build_editable = _orig.get_requires_for_build_editable
+
+
+def cibuildwheel_dependencies() -> list[str]:
+    if os.environ.get("CIBUILDWHEEL", "0") == "1":
+        return [
+            "deepmd-kit[torch]>=3.0.0b2",
+        ]
+    return []
+
+
+def get_requires_for_build_wheel(
+    config_settings: dict,
+) -> list[str]:
+    """Return the dependencies for building a wheel."""
+    return (
+        _orig.get_requires_for_build_wheel(config_settings)
+        + cibuildwheel_dependencies()
+    )

pyproject.toml

@@ -2,7 +2,8 @@
 requires = [
     "scikit-build-core>=0.3.0",
 ]
-build-backend = "scikit_build_core.build"
+build-backend = "build_backend.dp_backend"
+backend-path = ["."]
 
 [project]
 name = "deepmd-gnn"
@@ -98,3 +99,26 @@ convention = "numpy"
 
 [tool.coverage.report]
 include = ["deepmd_gnn/*"]
+
+
+[tool.cibuildwheel]
+test-command = [
+    """python -c "import deepmd_gnn.op" """,
+]
+build = ["cp312-*"]
+skip = ["*-win32", "*-manylinux_i686", "*-musllinux*"]
+manylinux-x86_64-image = "manylinux_2_28"
+
+[tool.cibuildwheel.macos]
+repair-wheel-command = """delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} --ignore-missing-dependencies"""
+
+[tool.cibuildwheel.linux]
+repair-wheel-command = "auditwheel repair --exclude libc10.so --exclude libtorch.so --exclude libtorch_cpu.so -w {dest_dir} {wheel}"
+environment-pass = [
+    "CIBW_BUILD",
+]
+[tool.cibuildwheel.linux.environment]
+# use CPU version of torch for building, which should also work for GPU
+# note: uv has different behavior from pip on extra index url
+# https://github.com/astral-sh/uv/blob/main/PIP_COMPATIBILITY.md#packages-that-exist-on-multiple-indexes
+UV_EXTRA_INDEX_URL = "https://download.pytorch.org/whl/cpu"