Add workflow for building wheels (#96)

Closes #70
grimme-lab · Dec 31, 2022 · 5bb8d3d · 5bb8d3d
1 parent 2748442
commit 5bb8d3d
Showing 1 changed file with 106 additions and 0 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -64,3 +64,109 @@ jobs:
       run: pytest -v --pyargs xtb
       env:
         OMP_NUM_THREADS: 2,1
+
+  manylinux:
+    needs:
+      - sdist
+    runs-on: ubuntu-latest
+    container: condaforge/linux-anvil-cos7-x86_64
+    strategy:
+      fail-fast: false
+      matrix:
+        python: ['3.7', '3.8', '3.9', '3.10', '3.11']
+
+    defaults:
+      run:
+        shell: ${{ matrix.shell || 'bash -l {0}' }}
+
+    steps:
+    - name: Create environment
+      run: >-
+        mamba create -n wheel
+        --yes
+        c-compiler
+        fortran-compiler
+        python=${{ matrix.python }}
+        auditwheel
+        git
+        python-build
+        pkg-config
+        patchelf
+        cffi
+        numpy
+        meson
+        unzip
+        wheel
+        xtb
+    - name: Download sdist
+      uses: actions/download-artifact@v2
+      with:
+        name: xtb-python-sdist
+    - name: Build wheel
+      run: |
+        conda activate wheel
+        set -ex
+        tar xvf xtb-*.tar.gz
+        python -m build xtb-*/ --wheel ${{ env.SETUP_ARGS }}
+        auditwheel show xtb-*/dist/*.whl
+        auditwheel repair -w . xtb-*/dist/*.whl --plat ${{ env.plat }}
+      env:
+        plat: manylinux${{ matrix.python == '3.6' && '2010' || '_2_12' }}_x86_64
+        SETUP_ARGS: >-
+          -Csetup-args=-Dxtb-6.5.1:la_backend=netlib
+          -Csetup-args=-Dmctc-lib:json=disabled
+    - uses: actions/upload-artifact@v3
+      with:
+        name: xtb-python-${{ matrix.python }}
+        path: ./*.whl
+        retention-days: 5
+
+  release:
+    needs:
+      - sdist
+      - manylinux
+    runs-on: ubuntu-latest
+    steps:
+      - name: Download artifacts
+        uses: actions/download-artifact@v2
+        with:
+          path: ${{ github.workspace }}  # This will download all files
+
+      - name: Create SHA256 checksums
+        run: |
+          set -ex
+          for output in xtb*/xtb*; do
+            pushd $(dirname "$output")
+            sha256sum $(basename "$output") | tee $(basename "$output").sha256
+            popd
+          done
+
+      - name: Copy release artifacts
+        run: |
+          mkdir dist/
+          cp -v xtb*/xtb*.whl xtb*/xtb*.tar.gz dist/
+
+      # - name: Publish to Test PyPI
+      #   if: ${{ github.event_name == 'release' }}
+      #   uses: pypa/gh-action-pypi-publish@release/v1
+      #   with:
+      #     user: __token__
+      #     password: ${{ secrets.TEST_PYPI_TOKEN }}
+      #     repository_url: https://test.pypi.org/legacy/
+
+      - name: Upload assets
+        uses: svenstaro/upload-release-action@v2
+        if: ${{ github.event_name == 'release' }}
+        with:
+          repo_token: ${{ secrets.GITHUB_TOKEN }}
+          file: xtb*/xtb*
+          file_glob: true
+          tag: ${{ github.ref }}
+          overwrite: true
+
+      # - name: Publish to PyPI
+      #   if: ${{ github.event_name == 'release' }}
+      #   uses: pypa/gh-action-pypi-publish@release/v1
+      #   with:
+      #     user: __token__
+      #     password: ${{ secrets.PYPI_TOKEN }}