From e0de7b9d6711d1098c403ff3013744db7dc042b3 Mon Sep 17 00:00:00 2001
From: "A bot of @njzjz" <48687836+njzjz-bot@users.noreply.github.com>
Date: Wed, 27 May 2026 11:07:49 +0000
Subject: [PATCH] build: replace openbabel-wheel with openbabel

openbabel-wheel has been superseded by the official openbabel package starting with version 3.2.0.

Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)
---
 .github/workflows/benchmark.yml | 2 +-
 .github/workflows/pyright.yml   | 2 +-
 .github/workflows/test.yml      | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/benchmark.yml b/.github/workflows/benchmark.yml
index d91d0d0d..71117835 100644
--- a/.github/workflows/benchmark.yml
+++ b/.github/workflows/benchmark.yml
@@ -21,7 +21,7 @@ jobs:
           **/requirements*.txt
           **/pyproject.toml
     - name: Install dependencies
-      run: uv pip install --system .[test,amber,ase,pymatgen,benchmark] rdkit openbabel-wheel
+      run: uv pip install --system .[test,amber,ase,pymatgen,benchmark] rdkit 'openbabel>=3.2.0'
     - name: Run benchmarks
       uses: CodSpeedHQ/action@v4
       with:
diff --git a/.github/workflows/pyright.yml b/.github/workflows/pyright.yml
index 9fbc470b..cebe2b60 100644
--- a/.github/workflows/pyright.yml
+++ b/.github/workflows/pyright.yml
@@ -13,7 +13,7 @@ jobs:
       with:
         python-version: '3.12'
     - run: pip install uv
-    - run: uv pip install --system -e .[amber,ase,pymatgen] rdkit openbabel-wheel
+    - run: uv pip install --system -e .[amber,ase,pymatgen] rdkit 'openbabel>=3.2.0'
     - uses: jakebailey/pyright-action@v3
       with:
         version: 1.1.363
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 823a13bf..ff13d485 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -26,7 +26,7 @@ jobs:
           **/pyproject.toml
         cache-suffix: "py${{ matrix.python-version }}"
     - name: Install dependencies
-      run: uv pip install --system .[test,amber,ase,pymatgen] coverage ./tests/plugin rdkit openbabel-wheel
+      run: uv pip install --system .[test,amber,ase,pymatgen] coverage ./tests/plugin rdkit 'openbabel>=3.2.0'
     - name: Test
       run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report
     - name: Run codecov