build-mdanalysis.yml

# 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'
      - 'patches/mdanalysis/**'
  push:
    branches: [main]
    paths:
      - '.github/workflows/build-mdanalysis.yml'
      - 'docs/packages/mdanalysis.yaml'
      - 'patches/mdanalysis/**'

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: Checkout python-wheels
        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
        with:
          path: python-wheels
          persist-credentials: false

      - name: Apply patches
        run: git apply python-wheels/patches/mdanalysis/${{ env.MDANALYSIS_VERSION }}/*.patch

      - 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