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mdanalysis: Add version 2.10.0 #1
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| # SPDX-FileCopyrightText: 2026 The RISE Project | |
| # SPDX-License-Identifier: MIT | |
| --- | |
| # This workflow is based on: https://github.com/MDAnalysis/mdanalysis/blob/release-2.10.0/.github/workflows/deploy.yaml | |
| # and the sdist_check_and_build test job of: https://github.com/MDAnalysis/mdanalysis/blob/release-2.10.0/.github/workflows/gh-ci.yaml | |
| name: Build mdanalysis wheels (riscv64) | |
| on: | |
| workflow_dispatch: | |
| inputs: | |
| version: | |
| description: 'Version glob to (re)build; empty builds every version of docs/packages/mdanalysis.yaml not released yet' | |
| required: false | |
| default: '' | |
| pull_request: | |
| branches: [main] | |
| paths: | |
| - '.github/workflows/build-mdanalysis.yml' | |
| - 'docs/packages/mdanalysis.yaml' | |
| push: | |
| branches: [main] | |
| paths: | |
| - '.github/workflows/build-mdanalysis.yml' | |
| - 'docs/packages/mdanalysis.yaml' | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| permissions: | |
| contents: read # to fetch code (actions/checkout) | |
| env: | |
| MANYLINUX_RISCV64_IMAGE: quay.io/pypa/manylinux_2_39_riscv64 | |
| jobs: | |
| setup: | |
| uses: $/.github/workflows/_setup.yml | |
| with: | |
| package: mdanalysis | |
| version: ${{ inputs.version }} | |
| build_wheels: | |
| needs: [setup] | |
| if: needs.setup.outputs.versions != '[]' | |
| name: Build mdanalysis ${{ matrix.version }} ${{ matrix.python }}-manylinux_riscv64 | |
| runs-on: ubuntu-24.04-riscv | |
| timeout-minutes: 300 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| version: ${{ fromJSON(needs.setup.outputs.versions) }} | |
| python: ["cp312", "cp313", "cp314"] | |
| env: | |
| MDANALYSIS_VERSION: ${{ matrix.version }} | |
| steps: | |
| - name: Checkout mdanalysis ${{ env.MDANALYSIS_VERSION }} | |
| uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7.0.1 | |
| with: | |
| repository: MDAnalysis/mdanalysis | |
| ref: release-${{ env.MDANALYSIS_VERSION }} | |
| fetch-depth: 0 | |
| persist-credentials: false | |
| - name: Build wheels | |
| uses: pypa/cibuildwheel@1828c10ab37f080699c7b81cea34097c684a7074 # v4.2.0 | |
| with: | |
| package-dir: package | |
| output-dir: wheelhouse/ | |
| only: ${{ matrix.python }}-manylinux_riscv64 | |
| env: | |
| CIBW_MANYLINUX_RISCV64_IMAGE: ${{ env.MANYLINUX_RISCV64_IMAGE }} | |
| CIBW_ENVIRONMENT: >- | |
| PIP_EXTRA_INDEX_URL=https://pypi.riseproject.dev/simple/ | |
| PIP_ONLY_BINARY=numpy,scipy,matplotlib,contourpy,kiwisolver,pillow,fonttools,msgpack,hypothesis | |
| # Upstream's wheel job runs no tests; run the suite of its sdist install check | |
| # against the wheel, with MDAnalysisTests installed from the same checkout. | |
| CIBW_BEFORE_TEST: pip install --no-deps {project}/testsuite | |
| CIBW_TEST_REQUIRES: pytest hypothesis pytest-xdist pytest-timeout | |
| CIBW_TEST_COMMAND: python -m pytest --timeout=200 -n logical --pyargs MDAnalysisTests | |
| - name: Check the wheel ships the licences and the compiled extensions | |
| run: | | |
| python3 - wheelhouse/*.whl <<'EOF' | |
| import sys, zipfile | |
| names = zipfile.ZipFile(sys.argv[1]).namelist() | |
| exts = {n.split("/")[-1].split(".")[0] for n in names if n.endswith(".so") and ".libs/" not in n} | |
| expected = { | |
| "affinityprop", "cutils", "stochasticproxembed", "timestep", "_augment", "_cutil", | |
| "_transformations", "c_distances", "c_distances_openmp", "cython_util", "libdcd", | |
| "libmdaxdr", "nsgrid", "qcprot", | |
| } | |
| assert exts == expected, exts | |
| licences = {n.rsplit("/", 1)[-1] for n in names if ".dist-info/licenses/" in n} - {""} | |
| assert licences == {"LICENSE", "AUTHORS"}, licences | |
| # -fopenmp makes auditwheel vendor the image's libgomp, hence the gpl_sources job. | |
| assert any(n.startswith("mdanalysis.libs/libgomp") for n in names), [n for n in names if ".libs/" in n] | |
| EOF | |
| - name: Store wheels | |
| uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 | |
| with: | |
| name: mdanalysis-${{ env.MDANALYSIS_VERSION }}-${{ matrix.python }}-manylinux_riscv64 | |
| path: ./wheelhouse/*.whl | |
| if-no-files-found: error | |
| gpl_sources: | |
| needs: [setup] | |
| if: needs.setup.outputs.versions != '[]' | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| version: ${{ fromJSON(needs.setup.outputs.versions) }} | |
| name: Collect GPL sources | |
| runs-on: ubuntu-24.04-riscv | |
| env: | |
| MDANALYSIS_VERSION: ${{ matrix.version }} | |
| steps: | |
| - name: Checkout python-wheels | |
| uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7.0.1 | |
| with: | |
| persist-credentials: false | |
| - uses: ./actions/collect-gpl-sources | |
| with: | |
| image: ${{ env.MANYLINUX_RISCV64_IMAGE }} | |
| packages: gcc | |
| output: gpl-sources.tar | |
| - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 | |
| with: | |
| name: mdanalysis-${{ env.MDANALYSIS_VERSION }}-gpl-sources | |
| path: gpl-sources.tar | |
| if-no-files-found: error | |
| publish: | |
| name: Publish mdanalysis ${{ matrix.version }} | |
| needs: [setup, build_wheels, gpl_sources] | |
| if: needs.setup.outputs.versions != '[]' | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| version: ${{ fromJSON(needs.setup.outputs.versions) }} | |
| permissions: | |
| contents: write | |
| pull-requests: write | |
| uses: $/.github/workflows/_publish-wheel.yml | |
| secrets: | |
| app-private-key: ${{ secrets.RISEPROJECT_APP_PRIVATE_KEY }} | |
| with: | |
| artifact-pattern: mdanalysis-${{ matrix.version }}-*-manylinux_riscv64 | |
| gpl-sources-artifact: mdanalysis-${{ matrix.version }}-gpl-sources | |
| gpl-sources-description: gcc |