fix atom number generation for grappa input #10
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| name: release-please | |
| on: | |
| push: | |
| branches: [ main ] | |
| jobs: | |
| release: | |
| runs-on: ubuntu-latest | |
| outputs: | |
| created: ${{ steps.release.outputs.release_created }} | |
| steps: | |
| - uses: google-github-actions/release-please-action@v3 | |
| id: release | |
| with: | |
| release-type: python | |
| package-name: kimmdy-grappa | |
| changelog-notes-type: default | |
| - uses: actions/checkout@v3 | |
| - name: tag stable versions | |
| if: ${{ steps.release.outputs.release_created }} | |
| run: | | |
| git config user.name github-actions[bot] | |
| git config user.email github-actions[bot]@users.noreply.github.com | |
| git remote add gh-token "https://${{ secrets.GITHUB_TOKEN }}@github.com/google-github-actions/release-please-action.git" | |
| git tag -d stable || true | |
| git push origin :stable || true | |
| git tag -a stable -m "Last Stable Release" | |
| git push origin stable | |
| build: | |
| needs: release | |
| if: ${{ needs.release.outputs.created }} | |
| name: Build distribution 📦 | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.x" | |
| - name: Install pypa/build | |
| run: >- | |
| python3 -m | |
| pip install | |
| build | |
| --user | |
| - name: Build a binary wheel and a source tarball | |
| run: python3 -m build | |
| - name: Store the distribution packages | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: python-package-distributions | |
| path: dist/ | |
| publish-to-pypi: | |
| name: >- | |
| Publish Python 🐍 distribution 📦 to PyPI | |
| # if: startsWith(github.ref, 'refs/tags/') # only publish to PyPI on tag pushes | |
| if: ${{ needs.release.outputs.created }} | |
| needs: | |
| - build | |
| - release | |
| runs-on: ubuntu-latest | |
| environment: | |
| name: pypi | |
| url: https://pypi.org/p/kimmdy-grappa | |
| permissions: | |
| id-token: write # IMPORTANT: mandatory for trusted publishing | |
| steps: | |
| - name: Download all the dists | |
| uses: actions/download-artifact@v3 | |
| with: | |
| name: python-package-distributions | |
| path: dist/ | |
| - name: Publish distribution 📦 to PyPI | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| publish-to-testpypi: | |
| name: Publish Python 🐍 distribution 📦 to TestPyPI | |
| if: ${{ needs.release.outputs.created }} | |
| needs: | |
| - build | |
| - release | |
| runs-on: ubuntu-latest | |
| environment: | |
| name: testpypi | |
| url: https://test.pypi.org/p/kimmdy-grappa | |
| permissions: | |
| id-token: write # IMPORTANT: mandatory for trusted publishing | |
| steps: | |
| - name: Download all the dists | |
| uses: actions/download-artifact@v3 | |
| with: | |
| name: python-package-distributions | |
| path: dist/ | |
| - name: Publish distribution 📦 to TestPyPI | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| repository-url: https://test.pypi.org/legacy/ | |