From 04b453369a02b3d3b066d6e0e278049c5b642243 Mon Sep 17 00:00:00 2001 From: Ludovic Henry Date: Tue, 13 Oct 2026 21:03:50 +0000 Subject: [PATCH 1/2] chematic: Add version 1.1.3 --- .github/workflows/build-chematic.yml | 117 +++++++++++++++++++++++++++ docs/packages/chematic.yaml | 5 ++ 2 files changed, 122 insertions(+) create mode 100644 .github/workflows/build-chematic.yml create mode 100644 docs/packages/chematic.yaml diff --git a/.github/workflows/build-chematic.yml b/.github/workflows/build-chematic.yml new file mode 100644 index 000000000000..5b3584672d1c --- /dev/null +++ b/.github/workflows/build-chematic.yml @@ -0,0 +1,117 @@ +# SPDX-FileCopyrightText: 2026 The RISE Project +# SPDX-License-Identifier: MIT +--- +# This workflow is based on the `linux` job of +# https://github.com/kent-tokyo/chematic/blob/v1.1.3/.github/workflows/publish-pypi.yml +# and the chematic-py pytest step of +# https://github.com/kent-tokyo/chematic/blob/v1.1.3/.github/workflows/ci.yml +name: Build chematic wheels (riscv64) + +on: + workflow_dispatch: + inputs: + version: + description: 'Version glob to (re)build; empty builds every version of docs/packages/chematic.yaml not released yet' + required: false + default: '' + pull_request: + branches: [main] + paths: + - '.github/workflows/build-chematic.yml' + - 'docs/packages/chematic.yaml' + push: + branches: [main] + paths: + - '.github/workflows/build-chematic.yml' + - 'docs/packages/chematic.yaml' + +concurrency: + group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} + cancel-in-progress: true + +permissions: + contents: read # to fetch code (actions/checkout) + +jobs: + setup: + uses: $/.github/workflows/_setup.yml + with: + package: chematic + version: ${{ inputs.version }} + + build_wheels: + needs: [setup] + if: needs.setup.outputs.versions != '[]' + name: Build chematic ${{ matrix.version }} ${{ matrix.python }}-manylinux_riscv64 + runs-on: ubuntu-24.04-riscv + timeout-minutes: 240 + strategy: + fail-fast: false + matrix: + version: ${{ fromJSON(needs.setup.outputs.versions) }} + python: ['cp312', 'cp313', 'cp314', 'cp314t'] + + env: + CHEMATIC_VERSION: ${{ matrix.version }} + UV_PYTHON_PREFERENCE: only-managed + + steps: + - name: Checkout chematic v${{ env.CHEMATIC_VERSION }} + uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7.0.1 + with: + repository: kent-tokyo/chematic + ref: v${{ env.CHEMATIC_VERSION }} + persist-credentials: false + + - name: Determine target interpreter + id: interp + run: | + v="${{ matrix.python }}" + v="${v#cp}" + echo "value=python${v:0:1}.${v:1}" >> "$GITHUB_OUTPUT" + + - name: Build wheel + uses: PyO3/maturin-action@e83996d129638aa358a18fbd1dfb82f0b0fb5d3b # v1.51.0 + with: + target: riscv64gc-unknown-linux-gnu + args: --release --out dist --manifest-path crates/chematic-py/Cargo.toml -i ${{ steps.interp.outputs.value }} + manylinux: '2_39' + + - name: Install Python + uses: astral-sh/setup-uv@20cfd1bf945f4377ade1205e4dbc17946fc9a30d # v10.0.1 + with: + python-version: ${{ steps.interp.outputs.value }} + activate-environment: true + enable-cache: false + + - name: Run pytest (chematic-py) + env: + UV_EXTRA_INDEX_URL: https://pypi.riseproject.dev/simple/ + UV_INDEX_STRATEGY: unsafe-best-match + UV_ONLY_BINARY: numpy + run: | + uv pip install dist/chematic-*.whl 'pytest<9' 'pytest-asyncio>=0.23,<1' numpy + python -m pytest crates/chematic-py/tests/ -q + + - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 + with: + name: chematic-${{ env.CHEMATIC_VERSION }}-${{ matrix.python }}-manylinux_riscv64 + path: dist/*.whl + if-no-files-found: error + + publish: + name: Publish chematic ${{ matrix.version }} + needs: [setup, build_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: ${{ secrets.RISEPROJECT_APP_PRIVATE_KEY }} + with: + artifact-pattern: chematic-${{ matrix.version }}-*-manylinux_riscv64 diff --git a/docs/packages/chematic.yaml b/docs/packages/chematic.yaml new file mode 100644 index 000000000000..1ca3e0f011a1 --- /dev/null +++ b/docs/packages/chematic.yaml @@ -0,0 +1,5 @@ +package-name: chematic +source-code: https://github.com/kent-tokyo/chematic +license: MIT OR Apache-2.0 +versions: +- version: 1.1.3 From b53bbe3f54f57d5dc7c93690020afc60e1edab3d Mon Sep 17 00:00:00 2001 From: Ludovic Henry Date: Tue, 13 Oct 2026 21:05:16 +0000 Subject: [PATCH 2/2] chematic: Ship licence files in the wheel --- .github/workflows/build-chematic.yml | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/.github/workflows/build-chematic.yml b/.github/workflows/build-chematic.yml index 5b3584672d1c..282de03f2e4a 100644 --- a/.github/workflows/build-chematic.yml +++ b/.github/workflows/build-chematic.yml @@ -70,6 +70,13 @@ jobs: v="${v#cp}" echo "value=python${v:0:1}.${v:1}" >> "$GITHUB_OUTPUT" + # maturin only globs licence files next to crates/chematic-py/pyproject.toml, so upstream's wheels ship none. + - name: Stage licence files + run: | + cp LICENSE-MIT LICENSE-APACHE NOTICE crates/chematic-py/ + cp THIRD_PARTY_NOTICES.md crates/chematic-py/NOTICE.third-party.md + cp crates/chematic-inchi/vendor/inchi-src/LICENSE crates/chematic-py/LICENSE.inchi + - name: Build wheel uses: PyO3/maturin-action@e83996d129638aa358a18fbd1dfb82f0b0fb5d3b # v1.51.0 with: @@ -93,6 +100,15 @@ jobs: uv pip install dist/chematic-*.whl 'pytest<9' 'pytest-asyncio>=0.23,<1' numpy python -m pytest crates/chematic-py/tests/ -q + - name: Check wheel contents + run: | + python3 - dist/*.whl <<'EOF' + import sys, zipfile + names = zipfile.ZipFile(sys.argv[1]).namelist() + licences = {n.rsplit("/", 1)[-1] for n in names if ".dist-info/licenses/" in n and not n.endswith("/")} + assert licences == {"LICENSE-APACHE", "LICENSE-MIT", "LICENSE.inchi", "NOTICE", "NOTICE.third-party.md"}, licences + EOF + - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 with: name: chematic-${{ env.CHEMATIC_VERSION }}-${{ matrix.python }}-manylinux_riscv64