build: replace openbabel-wheel with openbabel#974
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openbabel-wheel has been superseded by the official openbabel package starting with version 3.2.0.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)
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #974 +/- ##
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Coverage 86.75% 86.75%
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Files 89 89
Lines 8093 8093
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Hits 7021 7021
Misses 1072 1072 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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📝 WalkthroughWalkthroughThree GitHub Actions workflows are updated to change how OpenBabel is installed during CI. Each workflow replaces the ChangesOpenBabel Dependency Updates
Estimated code review effort🎯 1 (Trivial) | ⏱️ ~3 minutes 🚥 Pre-merge checks | ✅ 5✅ Passed checks (5 passed)
✏️ Tip: You can configure your own custom pre-merge checks in the settings. ✨ Finishing Touches🧪 Generate unit tests (beta)
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Actionable comments posted: 2
🤖 Prompt for all review comments with AI agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.
Inline comments:
In @.github/workflows/pyright.yml:
- Line 16: The workflow's dependency install line uses a non-existent PyPI spec
`openbabel>=3.2.0`; update the run step string (the `run: uv pip install
--system -e .[amber,ase,pymatgen] rdkit 'openbabel>=3.2.0'` command) to use a
valid package spec such as `openbabel==3.1.1.1` (or `openbabel>=3.1.1.1,<3.2`)
so the installer can succeed, and apply the same change to the identical install
line in benchmark.yml if present.
In @.github/workflows/test.yml:
- Line 29: The workflow run step installs a non-existent package version
"openbabel>=3.2.0" causing CI installs to fail; update the pip install
invocation in the run step (the install command string) to a valid constraint
such as "openbabel>=3.1.1.1" or pin to "openbabel==3.1.1.1" (or remove the
openbabel spec if not required), then re-run the Python 3.10 and 3.13 test jobs
to confirm dependency installation succeeds.
🪄 Autofix (Beta)
Fix all unresolved CodeRabbit comments on this PR:
- Push a commit to this branch (recommended)
- Create a new PR with the fixes
ℹ️ Review info
⚙️ Run configuration
Configuration used: Organization UI
Review profile: CHILL
Plan: Pro
Run ID: 74df6d8c-65c3-45b9-bbb6-74da2bc682bd
📒 Files selected for processing (3)
.github/workflows/benchmark.yml.github/workflows/pyright.yml.github/workflows/test.yml
| 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' |
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Critical: Package version openbabel>=3.2.0 does not exist on PyPI.
This is the same issue as in benchmark.yml. The latest available openbabel version on PyPI is 3.1.1.1, which does not satisfy the >=3.2.0 constraint. The Pyright type-checking workflow will fail at dependency installation.
🤖 Prompt for AI Agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.
In @.github/workflows/pyright.yml at line 16, The workflow's dependency install
line uses a non-existent PyPI spec `openbabel>=3.2.0`; update the run step
string (the `run: uv pip install --system -e .[amber,ase,pymatgen] rdkit
'openbabel>=3.2.0'` command) to use a valid package spec such as
`openbabel==3.1.1.1` (or `openbabel>=3.1.1.1,<3.2`) so the installer can
succeed, and apply the same change to the identical install line in
benchmark.yml if present.
| 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' |
There was a problem hiding this comment.
Critical: Package version openbabel>=3.2.0 does not exist on PyPI.
This is the same blocking issue affecting all three workflows. The openbabel package latest version is 3.1.1.1, not 3.2.0 or higher. Both Python 3.10 and 3.13 test jobs will fail during dependency installation.
🤖 Prompt for AI Agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.
In @.github/workflows/test.yml at line 29, The workflow run step installs a
non-existent package version "openbabel>=3.2.0" causing CI installs to fail;
update the pip install invocation in the run step (the install command string)
to a valid constraint such as "openbabel>=3.1.1.1" or pin to
"openbabel==3.1.1.1" (or remove the openbabel spec if not required), then re-run
the Python 3.10 and 3.13 test jobs to confirm dependency installation succeeds.
2 participants
Problem
openbabel-wheelhas been superseded by the officialopenbabelpackage.openbabelon PyPI.Change
openbabel-wheelusage withopenbabel>=3.2.0.Notes
openbabel) while depending on the upstream package name.Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)
Summary by CodeRabbit
openbabel>=3.2.0) instead of the wheel variant across benchmark, type checking, and test pipelines.