Update interface for gradient for PySCF 2.4 (#52) #44
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| name: wheel | |
| on: | |
| push: | |
| workflow_dispatch: | |
| release: | |
| types: [published] | |
| jobs: | |
| source: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Python | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: assets/ci/build-env.yaml | |
| - run: | | |
| meson setup _build | |
| meson dist -C _build --no-tests --include-subprojects | |
| mv _build/meson-dist/*.tar.xz . | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: dftd3-source | |
| path: ./*.tar.xz | |
| retention-days: 5 | |
| sdist: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Python | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: assets/ci/python-env.yaml | |
| extra-specs: | | |
| meson-python | |
| python-build | |
| - name: Reorganize repository | |
| run: | | |
| git config user.email "" | |
| git config user.name "dummy" | |
| git subtree add --prefix python/subprojects/s-dftd3 . HEAD | |
| git mv {assets,python/dftd3}/parameters.toml | |
| git mv python/{mesonpep517,pyproject}.toml | |
| git commit -m "Python dist" | |
| - run: | | |
| python -m build python/ --sdist --outdir . -n | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: dftd3-python-sdist | |
| path: ./*.tar.gz | |
| retention-days: 5 | |
| 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 | |
| pip | |
| python-build | |
| pkgconfig | |
| patchelf | |
| cffi | |
| numpy | |
| meson | |
| unzip | |
| wheel | |
| - name: Download sdist | |
| uses: actions/download-artifact@v2 | |
| with: | |
| name: dftd3-python-sdist | |
| - name: Build wheel | |
| run: | | |
| conda activate wheel | |
| set -ex | |
| tar xvf dftd3-*.tar.gz | |
| python -m build dftd3-*/ --wheel | |
| auditwheel show dftd3-*/dist/*.whl | |
| auditwheel repair -w . dftd3-*/dist/*.whl --plat ${{ env.plat }} | |
| env: | |
| plat: manylinux${{ matrix.python == '3.6' && '2010' || '_2_12' }}_x86_64 | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: dftd3-python-${{ matrix.python }} | |
| path: ./*.whl | |
| retention-days: 5 | |
| release: | |
| needs: | |
| - source | |
| - 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 dftd3*/*dftd3*; do | |
| pushd $(dirname "$output") | |
| sha256sum $(basename "$output") | tee $(basename "$output").sha256 | |
| popd | |
| done | |
| - name: Copy release artifacts | |
| run: | | |
| mkdir dist/ | |
| cp -v dftd3*/dftd3*.whl dftd3*/dftd3*.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: dftd3*/*dftd3* | |
| 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 }} |