Fixed incorrect hard coded version in __init.__py. Removed superfluou… #75
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| name: CI | |
| on: [push, pull_request] | |
| jobs: | |
| 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: environment.yml | |
| extra-specs: | | |
| meson-python | |
| python-build | |
| - run: | | |
| python -m build . --sdist --outdir . -n ${{ env.SETUP_ARGS }} | |
| env: | |
| SETUP_ARGS: >- | |
| -Csetup-args=-Dxtb-6.5.1:la_backend=netlib | |
| -Csetup-args=-Dmctc-lib:json=disabled | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: xtb-python-sdist | |
| path: ./*.tar.gz | |
| retention-days: 5 | |
| build: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python: ['3.7', '3.8', '3.9', '3.10', '3.11'] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Python | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: environment.yml | |
| extra-specs: | | |
| c-compiler | |
| fortran-compiler | |
| meson-python | |
| python=${{ matrix.python }} | |
| pytest | |
| - name: Setup build of extension module | |
| run: | | |
| pip3 install . ${{ env.SETUP_ARGS }} | |
| env: | |
| SETUP_ARGS: >- | |
| --config-settings setup-args=-Dxtb-6.5.1:la_backend=netlib | |
| - name: Test Python package | |
| 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 }} |