riseproject-dev · luhenry · Oct 2, 2026
diff --git a/.github/workflows/build-openmm.yml b/.github/workflows/build-openmm.yml
@@ -0,0 +1,215 @@
+# SPDX-FileCopyrightText: 2026 The RISE Project
+# SPDX-License-Identifier: MIT
+---
+# This workflow is based on: https://github.com/openmm/openmm-build-wheels/blob/db996361bca08a147c00f79dd4de8793d721fe34/.github/workflows/BuildWheels.yml
+name: Build openmm wheels (riscv64)
+
+on:
+  workflow_dispatch:
+    inputs:
+      version:
+        description: 'Version glob to (re)build; empty builds every version of docs/packages/openmm.yaml not released yet'
+        required: false
+        default: ''
+  pull_request:
+    branches: [main]
+    paths:
+      - '.github/workflows/build-openmm.yml'
+      - 'docs/packages/openmm.yaml'
+      - 'patches/openmm/**'
+  push:
+    branches: [main]
+    paths:
+      - '.github/workflows/build-openmm.yml'
+      - 'docs/packages/openmm.yaml'
+      - 'patches/openmm/**'
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }}
+  cancel-in-progress: true
+
+permissions:
+  contents: read
+
+env:
+  OPENMM_BUILD_WHEELS_REF: db996361bca08a147c00f79dd4de8793d721fe34
+
+jobs:
+  setup:
+    uses: $/.github/workflows/_setup.yml
+    with:
+      package: openmm
+      version: ${{ inputs.version }}
+
+  build_wheels:
+    name: Build openmm ${{ matrix.version }} manylinux_riscv64
+    needs: [setup]
+    if: needs.setup.outputs.versions != '[]'
+    strategy:
+      fail-fast: false
+      matrix:
+        version: ${{ fromJSON(needs.setup.outputs.versions) }}
+    env:
+      OPENMM_VERSION: ${{ matrix.version }}
+      PYTHON_TAGS: cp312 cp313 cp314
+    runs-on: ubuntu-24.04-riscv
+    timeout-minutes: 720
+    container:
+      image: quay.io/pypa/manylinux_2_39_riscv64
+
+    steps:
+      - name: Checkout openmm ${{ env.OPENMM_VERSION }}
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          repository: openmm/openmm
+          ref: ${{ env.OPENMM_VERSION }}
+          path: openmm
+          persist-credentials: false
+
+      - name: Checkout openmm-build-wheels
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          repository: openmm/openmm-build-wheels
+          ref: ${{ env.OPENMM_BUILD_WHEELS_REF }}
+          path: openmm-build-wheels
+          persist-credentials: false
+
+      - name: Checkout python-wheels
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          path: python-wheels
+          persist-credentials: false
+
+      - name: Install dependencies with dnf
+        run: dnf -y install doxygen zip opencl-headers ocl-icd
+
+      - name: Patch openmm source
+        working-directory: openmm
+        run: |
+          git apply "$GITHUB_WORKSPACE"/python-wheels/patches/openmm/"$OPENMM_VERSION"/*.patch
+          git apply "$GITHUB_WORKSPACE"/openmm-build-wheels/devtools/patches/library_path.patch
+          git apply "$GITHUB_WORKSPACE"/openmm-build-wheels/devtools/patches/cxx11_abi.patch
+          git apply "$GITHUB_WORKSPACE"/openmm-build-wheels/devtools/patches/link_args.patch
+
+      - name: Configure build with CMake
+        run: |
+          set -euxo pipefail
+          /opt/python/cp312-cp312/bin/python -m pip install --extra-index-url https://pypi.riseproject.dev/simple/ --only-binary=numpy \
+            swig cython numpy setuptools wheel delocate
+          export PATH="/opt/python/cp312-cp312/bin:$PATH"
+          # BUILD_TESTING=OFF: upstream's wheel job compiles the ctest suite but never runs it.
+          cmake -S openmm -B openmm/build \
+            -DCMAKE_INSTALL_PREFIX="${HOME}/openmm-install" \
+            -DCMAKE_CXX_FLAGS='-D_GLIBCXX_USE_CXX11_ABI=1' \
+            -DOPENMM_BUILD_OPENCL_LIB=ON \
+            -DOPENCL_INCLUDE_DIR=/usr/include/CL \
+            -DOPENCL_LIBRARY=/usr/lib64/libOpenCL.so.1 \
+            -DCMAKE_POLICY_VERSION_MINIMUM=3.5 \
+            -DBUILD_TESTING=OFF \
+            -DPYTHON_EXECUTABLE=/opt/python/cp312-cp312/bin/python
+
+      - name: Build OpenMM
+        working-directory: openmm/build
+        run: |
+          export PATH="/opt/python/cp312-cp312/bin:$PATH"
+          make -j"$(nproc)" install
+
+      - name: Build wheels
+        run: |
+          set -euxo pipefail
+          export PATH="/opt/python/cp312-cp312/bin:$PATH"
+          export LD_LIBRARY_PATH="${HOME}/openmm-install/lib"
+          mkdir -p wheelhouse
+          for tag in $PYTHON_TAGS; do
+            py="/opt/python/${tag}-${tag}/bin/python"
+            "$py" -m pip install --extra-index-url https://pypi.riseproject.dev/simple/ --only-binary=numpy \
+              cython numpy setuptools wheel delocate
+            cmake -S openmm -B openmm/build -DPYTHON_EXECUTABLE="$py"
+            rm -rf openmm/build/python/dist
+            make -C openmm/build PythonBdistWheel
+            (
+              cd openmm/build/python/dist
+              ls ./*.whl
+              "$py" "$GITHUB_WORKSPACE"/openmm-build-wheels/devtools/scripts/add_plugins_and_headers.py "${HOME}/openmm-install" "!CUDA" "!HIP"
+            )
+            auditwheel repair -w wheelhouse -L ".libs/lib" --plat manylinux_2_39_riscv64 openmm/build/python/dist/*.whl \
+              --exclude libOpenMM.so \
+              --exclude libOpenMMOpenCL.so \
+              --exclude libOpenMMDrude.so \
+              --exclude libOpenMMAmoeba.so \
+              --exclude libOpenMMRPMD.so \
+              --exclude libOpenCL.so.1
+            "$py" -m zipfile -l wheelhouse/openmm-*-"${tag}"-*.whl | grep -F licenses/Licenses.txt
+          done
+          ls -la wheelhouse
+
+      - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a  # v7.0.1
+        with:
+          name: openmm-${{ env.OPENMM_VERSION }}-wheels-manylinux_riscv64
+          path: wheelhouse/*.whl
+          if-no-files-found: error
+
+  test_wheels:
+    name: Test openmm ${{ matrix.version }} ${{ matrix.python }}-manylinux_riscv64
+    needs: [setup, build_wheels]
+    if: needs.setup.outputs.versions != '[]'
+    strategy:
+      fail-fast: false
+      matrix:
+        version: ${{ fromJSON(needs.setup.outputs.versions) }}
+        python: ["cp312", "cp313", "cp314"]
+    env:
+      OPENMM_VERSION: ${{ matrix.version }}
+    runs-on: ubuntu-24.04-riscv
+    timeout-minutes: 360
+    container:
+      image: quay.io/pypa/manylinux_2_39_riscv64
+
+    steps:
+      - name: Checkout openmm ${{ env.OPENMM_VERSION }}
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          repository: openmm/openmm
+          ref: ${{ env.OPENMM_VERSION }}
+          sparse-checkout: wrappers/python/tests
+          persist-credentials: false
+
+      - uses: actions/download-artifact@3e5f45b2cfb9172054b4087a40e8e0b5a5461e7c  # v8.0.1
+        with:
+          name: openmm-${{ env.OPENMM_VERSION }}-wheels-manylinux_riscv64
+          path: wheelhouse
+
+      - name: Install dependencies with dnf
+        run: dnf -y install ocl-icd
+
+      - name: Test the wheel
+        run: |
+          set -euxo pipefail
+          "/opt/python/${{ matrix.python }}-${{ matrix.python }}/bin/python" -m venv "${RUNNER_TEMP}/test_env"
+          source "${RUNNER_TEMP}/test_env/bin/activate"
+          pip install --extra-index-url https://pypi.riseproject.dev/simple/ --only-binary=numpy \
+            wheelhouse/openmm-*-${{ matrix.python }}-*.whl pytest pytest-xdist
+          python -m openmm.testInstallation
+          python -c "import openmm as mm; print(mm.version.openmm_library_path)"
+          python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
+          python -c "import openmm as mm; mm.Platform.getPlatformByName('CPU')"
+          cp -r wrappers/python/tests "${RUNNER_TEMP}/tests"
+          cd "${RUNNER_TEMP}/tests"
+          python -m pytest -v -n auto
+
+  publish:
+    name: Publish openmm ${{ matrix.version }}
+    needs: [setup, test_wheels]
+    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: ${{ secrets.RISEPROJECT_APP_PRIVATE_KEY }}
+    with:
+      artifact-pattern: openmm-${{ matrix.version }}-*-manylinux_riscv64
diff --git a/docs/packages/openmm.yaml b/docs/packages/openmm.yaml
@@ -0,0 +1,6 @@
+package-name: openmm
+source-code: https://github.com/openmm/openmm
+license: MIT AND LGPL-3.0-or-later
+versions:
+- version: 8.6.0
+  patched: true
diff --git a/patches/openmm/8.6.0/0001-python-ship-the-licence-texts-in-the-wheel.patch b/patches/openmm/8.6.0/0001-python-ship-the-licence-texts-in-the-wheel.patch
@@ -0,0 +1,51 @@
+From 0000000000000000000000000000000000000000 Mon Sep 17 00:00:00 2001
+From: Ludovic Henry <git@ludovic.dev>
+Date: Fri, 2 Oct 2026 23:49:48 +0000
+Subject: [PATCH] python: ship the licence texts in the wheel
+
+The Python wheel carries no licence file at all: dist-info has only
+METADATA/WHEEL/RECORD/top_level.txt, and OpenMM.libs/ holds the core
+libraries and plugins without any notice. The MIT licence covering the
+API, Reference and CPU platforms requires the notice to accompany
+copies, the OpenCL plugins in the wheel are LGPL, and the bundled
+SFMT, Hilbert, irrXML, L-BFGS and VkFFT code carry their own notices --
+all of which upstream already collects in docs-source/licenses/.
+
+Stage that directory next to setup.py and list it in license_files, so
+Licenses.txt, LGPL.txt and GPL.txt land in dist-info/licenses.
+
+Upstream's own PyPI wheels have the same gap on every platform.
+
+Upstream-Status: To upstream [not submitted from this automated port run; needs a pull request against openmm/openmm]
+---
+ wrappers/python/CMakeLists.txt | 1 +
+ wrappers/python/setup.py       | 1 +
+ 2 files changed, 2 insertions(+)
+
+diff --git a/wrappers/python/CMakeLists.txt b/wrappers/python/CMakeLists.txt
+index b7400fa..93d72bf 100644
+--- a/wrappers/python/CMakeLists.txt
++++ b/wrappers/python/CMakeLists.txt
+@@ -13,6 +13,7 @@ file(MAKE_DIRECTORY ${OPENMM_PYTHON_STAGING_DIR}/simtk/openmm)
+ file(MAKE_DIRECTORY ${OPENMM_PYTHON_STAGING_DIR}/simtk/unit)
+ file(MAKE_DIRECTORY ${OPENMM_PYTHON_STAGING_DIR}/src/swig_doxygen/swig_lib/python)
+ file(MAKE_DIRECTORY ${OPENMM_PYTHON_STAGING_DIR}/tests)
++file(COPY "${CMAKE_SOURCE_DIR}/docs-source/licenses/" DESTINATION "${OPENMM_PYTHON_STAGING_DIR}/licenses")
+
+ ##############################################################################
+ ### Identify files that need to be copied from source area to staging area ###
+diff --git a/wrappers/python/setup.py b/wrappers/python/setup.py
+index 356e6de..f008244 100644
+--- a/wrappers/python/setup.py
++++ b/wrappers/python/setup.py
+@@ -135,6 +135,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
+     setupKeywords["author"]            = "Peter Eastman"
+     setupKeywords["license"]           = \
+     "Python Software Foundation License (BSD-like)"
++    setupKeywords["license_files"]     = ["licenses/*.txt"]
+     setupKeywords["url"]               = "https://openmm.org"
+     setupKeywords["download_url"]      = "https://openmm.org"
+     setupKeywords["packages"]          = [
+-- 
+2.43.0
+