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| name: wheel-build-and-deploy | ||
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| on: | ||
| push: | ||
| branches: | ||
| - make-wheel | ||
| - make-wheel-test | ||
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| jobs: | ||
| build_wheels: | ||
| name: Build wheels on ${{ matrix.os }} | ||
| runs-on: ${{ matrix.os }} | ||
| strategy: | ||
| matrix: | ||
| os: [ubuntu-latest,] | ||
| # os: [ubuntu-latest, windows-latest, macos-13, macos-latest] | ||
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| steps: | ||
| - uses: actions/checkout@v4 | ||
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| # Used to host cibuildwheel | ||
| - uses: actions/setup-python@v5 | ||
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| - name: Install cibuildwheel | ||
| run: python -m pip install cibuildwheel==2.22.0 | ||
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| - name: Build wheels | ||
| run: | | ||
| git tag v`grep __version__ phono3py/version.py|awk -F'"' '{print($2)}'` | ||
| python -m cibuildwheel --output-dir wheelhouse | ||
| env: | ||
| CIBW_SKIP: "cp39-* pp* *_i686 *musllinux*" | ||
| CIBW_BUILD_VERBOSITY: 1 | ||
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| # to supply options, put them in 'env', like: | ||
| # env: | ||
| # CIBW_SOME_OPTION: value | ||
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| - uses: actions/upload-artifact@v4 | ||
| with: | ||
| name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }} | ||
| path: ./wheelhouse/*.whl | ||
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| upload_pypi_test: | ||
| name: Upload to PyPI (test) | ||
| strategy: | ||
| matrix: | ||
| os: [ubuntu-latest,] | ||
| needs: [build_wheels,] | ||
| runs-on: ${{ matrix.os }} | ||
| if: github.event_name == 'push' && startsWith(github.ref, 'refs/heads/make-wheel-test') | ||
| steps: | ||
| - uses: actions/download-artifact@v4 | ||
| with: | ||
| pattern: cibw-wheels-* | ||
| path: dist | ||
| merge-multiple: true | ||
| - uses: pypa/gh-action-pypi-publish@release/v1 | ||
| with: | ||
| user: __token__ | ||
| password: ${{ secrets.TEST_PYPI_API_TOKEN }} | ||
| repository_url: https://test.pypi.org/legacy/ | ||
| skip-existing: true | ||
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| upload_pypi: | ||
| name: Upload to PyPI | ||
| strategy: | ||
| matrix: | ||
| os: [ubuntu-latest,] | ||
| needs: [build_wheels,] | ||
| runs-on: ${{ matrix.os }} | ||
| if: github.event_name == 'push' && startsWith(github.ref, 'refs/heads/make-wheel') | ||
| steps: | ||
| - uses: actions/download-artifact@v4 | ||
| with: | ||
| pattern: cibw-wheels-* | ||
| path: dist | ||
| merge-multiple: true | ||
| - uses: pypa/gh-action-pypi-publish@release/v1 | ||
| with: | ||
| user: __token__ | ||
| password: ${{ secrets.PYPI_API_TOKEN }} | ||
| skip-existing: true |
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| # Example to create force constants using MLPs by pypolymlp | ||
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| This is an example to follow the documentation | ||
| https://phonopy.github.io/phono3py/pypolymlp.html. | ||
| `phono3py_params.yaml` can be also generated by | ||
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| ```bash | ||
| % python make_phono3py_params.py ../NaCl-rd/phono3py_params_NaCl.yaml.xz | ||
| ``` |
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| import sys | ||
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| import phono3py | ||
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| ph3 = phono3py.load(sys.argv[1], produce_fc=False, log_level=1) | ||
| ph3_new = phono3py.Phono3py( | ||
| ph3.unitcell, | ||
| supercell_matrix=ph3.supercell_matrix, | ||
| primitive_matrix=ph3.primitive_matrix, | ||
| ) | ||
| ph3_new.dataset = ph3.dataset | ||
| ph3_new.nac_params = ph3.nac_params | ||
| ph3_new.save("phono3py_params.yaml") |
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