[bobbypaton]

Summary

Follow-up to the CodeRabbit finding on #18.

aimnet2_calculator() fell back to the older aimnet2calc package on any ImportError from aimnet. As a result, an installed aimnet that failed to import was either:

• reported as a missing aimnet2calc ("install aimnet"), hiding the real error; or
• silently replaced by the old package, when aimnet2calc was also installed.

The import could fail because of a missing submodule or a missing or incompatible dependency.

The fallback now happens only when Python reports the top-level aimnet package itself as missing (ModuleNotFoundError with name == "aimnet"). Any other import failure is reported as a KinisotInputError that names aimnet's own error. That includes a missing aimnet.calculators or aimnet.calculators.aimnet2ase in an installed aimnet. For example:

aimnet is installed but cannot be imported for --calc aimnet2 (ModuleNotFoundError: No module named 'torch_cluster')

Changes

• kinisot/backends/ase.py: narrows the fallback condition in aimnet2_calculator().
• tests/test_ase.py:
  • A new parametrized test installs an import hook that makes aimnet.calculators.aimnet2ase fail, with aimnet2calc available. It covers three cases: a missing dependency (ModuleNotFoundError), an incompatible dependency (ImportError), and a missing calculator submodule. All fail on the base code.
  • The fallback test now simulates an absent aimnet the way Python reports it (name='aimnet'), through an import hook. A None entry in sys.modules would instead report the submodule as missing.
• CHANGELOG.md: one sentence added to the existing unreleased AIMNet2 entry.

The second commit (b909248) narrows the first commit's condition, which still accepted a missing submodule of an installed aimnet. That came from CodeRabbit's review of this PR.

Verification

• ruff check . and ruff format --check . are clean.
• pytest tests/: 253 passed, 1 skipped.
• The AIMNet tests pass on Python 3.9, 3.11 and 3.13, including in an environment where the real aimnet 0.2.0 is installed.
• With aimnet installed, build_calculator("aimnet2:aimnet2-rxn") still returns AIMNet2ASE.
• Without it, the error is still "cannot import aimnet … install aimnet".

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Reviewing files that changed from the base of the PR and between a5b4431 and b909248.

📒 Files selected for processing (3)

• CHANGELOG.md
• kinisot/backends/ase.py
• tests/test_ase.py

🚧 Files skipped from review as they are similar to previous changes (3)

• CHANGELOG.md
• kinisot/backends/ase.py
• tests/test_ase.py

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📝 Walkthrough

Walkthrough

The AIMNet2 backend falls back to aimnet2calc only when the top-level aimnet package is absent. Other import failures raise KinisotInputError. Tests cover both cases, and the changelog describes the behavior.

Changes

AIMNet2 import fallback

Layer / File(s)	Summary
AIMNet2 import and fallback handling kinisot/backends/ase.py, tests/test_ase.py, CHANGELOG.md	The backend limits fallback to cases where aimnet is absent. Tests cover missing dependencies, incompatible dependency imports, and missing calculator submodules. The changelog describes the fallback behavior.

Priority: ⬇️ Low

Estimated code review effort: 2 (Simple) | ~10 minutes

Change: Bug fix

Merge Risk: ⚪ Minimal · up to b9092

The AIMNet2 fallback change is ready to merge after normal checks.

🚥 Pre-merge checks | ✅ 4 | ❌ 1

❌ Failed checks (1 warning)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 12.50% which is insufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 8 functions across 2 files. (1 skipped: 1…	Write docstrings for the functions missing them to satisfy the coverage threshold.

✅ Passed checks (4 passed)

Check name	Status	Explanation
Linked Issues check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title clearly and concisely describes the main change: aimnet2calc is used as a fallback only when aimnet is not installed.

Full details: Docstring Coverage

Explanation

Docstring coverage is 12.50% which is insufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 8 functions across 2 files. (1 skipped: 1 unsupported.)

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Inline comments:
Review comments at @kinisot/backends/ase.py:
- Line 201: Update the fallback condition around _AIMNET_MODULES so fallback
occurs only when ModuleNotFoundError.name is exactly "aimnet"; missing aimnet
submodules must propagate as KinisotInputError. Update the existing
submodule-missing test to expect KinisotInputError.

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📒 Files selected for processing (3)

• CHANGELOG.md
• kinisot/backends/ase.py
• tests/test_ase.py

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