openbabel-wheel: Add version 3.1.1.23

.github/workflows/build-openbabel-wheel.yml

@@ -0,0 +1,119 @@
+# SPDX-FileCopyrightText: 2026 The RISE Project
+# SPDX-License-Identifier: MIT
+---
+# pyproject.toml's own [tool.cibuildwheel] table (build-command, cmake defines, the
+# cp312-cp314t matrix, the forcefield/obabel test-command) is used as-is apart from the
+# patch below; only the riscv64 image and the Linux native deps (replacing the
+# manylinux2014 before-all at
+# https://github.com/njzjz/openbabel-wheel/blob/v3.1.1.23/pyproject.toml) are overridden
+# here.
+name: Build openbabel-wheel wheels (riscv64)
+
+on:
+  workflow_dispatch:
+    inputs:
+      version:
+        description: 'Version glob to (re)build; empty builds every version of docs/packages/openbabel-wheel.yaml not released yet'
+        required: false
+        default: ''
+  pull_request:
+    branches: [main]
+    paths:
+      - '.github/workflows/build-openbabel-wheel.yml'
+      - 'docs/packages/openbabel-wheel.yaml'
+      - 'patches/openbabel-wheel/**'
+  push:
+    branches: [main]
+    paths:
+      - '.github/workflows/build-openbabel-wheel.yml'
+      - 'docs/packages/openbabel-wheel.yaml'
+      - 'patches/openbabel-wheel/**'
+
+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: openbabel-wheel
+      version: ${{ inputs.version }}
+
+  build_wheels:
+    needs: [setup]
+    if: needs.setup.outputs.versions != '[]'
+    name: Build openbabel-wheel ${{ matrix.version }} ${{ matrix.python }}-manylinux_riscv64
+    runs-on: ubuntu-24.04-riscv
+    strategy:
+      fail-fast: false
+      matrix:
+        version: ${{ fromJSON(needs.setup.outputs.versions) }}
+        python:
+          - "cp312"
+          - "cp313"
+          - "cp314"
+          - "cp314t"
+
+    env:
+      OPENBABEL_WHEEL_VERSION: ${{ matrix.version }}
+
+    steps:
+      - name: Checkout openbabel-wheel ${{ env.OPENBABEL_WHEEL_VERSION }}
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          repository: njzjz/openbabel-wheel
+          ref: v${{ env.OPENBABEL_WHEEL_VERSION }}
+          persist-credentials: false
+
+      - name: Checkout python-wheels
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          path: python-wheels
+          persist-credentials: false
+
+      - name: Patch openbabel-wheel source
+        run: git apply python-wheels/patches/openbabel-wheel/${{ env.OPENBABEL_WHEEL_VERSION }}/*.patch
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@1828c10ab37f080699c7b81cea34097c684a7074  # v4.2.0
+        with:
+          output-dir: wheelhouse/
+          only: ${{ matrix.python }}-manylinux_riscv64
+        env:
+          CIBW_MANYLINUX_RISCV64_IMAGE: ${{ env.MANYLINUX_RISCV64_IMAGE }}
+          # manylinux2014's cairo-devel is too old for OpenBabel's depiction code,
+          # which is why upstream builds cairo 1.15.14 from source instead; Rocky 10
+          # (this image) ships a current one, so installing it directly is simpler
+          # and the other libraries it names (freetype/libpng/pixman) come in as its
+          # dependencies.
+          CIBW_BEFORE_ALL_LINUX: dnf install -y libxml2-devel zlib-devel cairo-devel
+
+      - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a  # v7.0.1
+        with:
+          name: openbabel-wheel-${{ env.OPENBABEL_WHEEL_VERSION }}-${{ matrix.python }}-manylinux_riscv64
+          path: wheelhouse/*.whl
+          if-no-files-found: error
+
+  publish:
+    name: Publish openbabel-wheel ${{ 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: ${{ secrets.RISEPROJECT_APP_PRIVATE_KEY }}
+    with:
+      artifact-pattern: openbabel-wheel-${{ matrix.version }}-*-manylinux_riscv64

docs/packages/openbabel-wheel.yaml

@@ -0,0 +1,6 @@
+package-name: openbabel-wheel
+source-code: https://github.com/njzjz/openbabel-wheel
+license: GPL-2.0-only
+versions:
+- version: 3.1.1.23
+  patched: true

patches/openbabel-wheel/3.1.1.23/0001-pyproject-drop-the-removed-cpython-freethreading-enable-group.patch

@@ -0,0 +1,36 @@
+From 178b5b8ed98042762e011b9f321fd19a50d43a86 Mon Sep 17 00:00:00 2001
+From: Ludovic Henry <git@ludovic.dev>
+Date: Fri, 16 Oct 2026 01:05:08 +0000
+Subject: [PATCH] pyproject: drop the removed cpython-freethreading enable
+ group
+
+cibuildwheel 4.2.0 (the version this repo pins for riscv64 builds) no
+longer recognises "cpython-freethreading" as an enable group -- it
+errors "Failed to parse enable group" before any build starts, on
+every interpreter, since [tool.cibuildwheel] is parsed as a whole.
+The enable value was deprecated in cibuildwheel 3.4.1 and removed
+outright in 4.0.0 (CPython 3.14+ free-threaded wheels build without
+any enable flag now); upstream's own release workflow still pins
+cibuildwheel v3.3, where the option remains valid, so the tag is not
+broken for them yet.
+
+Upstream-Status: To upstream [not yet submitted]
+---
+ pyproject.toml | 1 -
+ 1 file changed, 1 deletion(-)
+
+diff --git a/pyproject.toml b/pyproject.toml
+index f624e43..4ea0758 100644
+--- a/pyproject.toml
++++ b/pyproject.toml
+@@ -76,7 +76,6 @@ test-command = [
+ ]
+ build = ["cp38-*", "cp39-*", "cp310-*", "cp311-*", "cp312-*", "cp313-*", "cp313t-*", "cp314-*", "cp314t-*"]
+ skip = ["*-win32", "*-manylinux_i686", "*-musllinux*", "cp314t-win_amd64"]
+-enable = ["cpython-freethreading"]
+ manylinux-x86_64-image = "manylinux2014"
+ manylinux-aarch64-image = "manylinux2014"
+
+-- 
+2.43.0
+