chematic: Add version 1.1.3

.github/workflows/build-chematic.yml

@@ -0,0 +1,133 @@
+# 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"
+
+      # 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:
+          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: ${{ steps.interp.outputs.value }}
+          activate-environment: true
+          enable-cache: false
+
+      - name: Run pytest (chematic-py)
+        env:
+          UV_EXTRA_INDEX_URL: https://pypi.riseproject.dev/simple/
+          UV_INDEX_STRATEGY: unsafe-best-match
+          UV_ONLY_BINARY: numpy
+        run: |
+          uv pip install dist/chematic-*.whl 'pytest<9' 'pytest-asyncio>=0.23,<1' numpy
+          python -m pytest crates/chematic-py/tests/ -q
+
+      - name: Check wheel contents
+        run: |
+          python3 - dist/*.whl <<'EOF'
+          import sys, zipfile
+          names = zipfile.ZipFile(sys.argv[1]).namelist()
+          licences = {n.rsplit("/", 1)[-1] for n in names if ".dist-info/licenses/" in n and not n.endswith("/")}
+          assert licences == {"LICENSE-APACHE", "LICENSE-MIT", "LICENSE.inchi", "NOTICE", "NOTICE.third-party.md"}, licences
+          EOF
+
+      - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a  # v7.0.1
+        with:
+          name: chematic-${{ env.CHEMATIC_VERSION }}-${{ matrix.python }}-manylinux_riscv64
+          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

docs/packages/chematic.yaml

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+package-name: chematic
+source-code: https://github.com/kent-tokyo/chematic
+license: MIT OR Apache-2.0
+versions:
+- version: 1.1.3