ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Extend arc/settings/settings_test.py to cover all external adapters
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- Python
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Description
Follow-up to a review comment by @kfir4444 on #887.
Context
PR #887 adds arc/settings/settings_test.py, the first unit-test module for arc/settings/settings.py. It currently covers only the two adapters that PR introduces:
- Discovery globals exist after import —
GOFLOW_PYTHON,GOFLOW_REPO_PATH,GOFLOW_CKPT_PATH,GOFLOW_FEAT_DICT_PATH,RITS_PYTHON,RITS_REPO_PATH,RITS_CKPT_PATH. - The adapter is not silently enabled by default —
test_ts_adapters_does_not_include_goflow_by_default/..._rits_...assert that a heavyweight adapter stays opt-in via the user'sts_adapterslist. - The default
ts_adapterslist is exactly what we think it is — a tripwire against shipping an unintended default.
Ask
Extend the same pattern to the other externally-installed adapters that settings.py discovers or exposes: AutoTST, TS-GCN, KinBot, xtb / xtb_gsm, Sella, TorchANI, UMA, and any ESS/TS adapter added later.
For each, assert:
- Every settings global the adapter depends on is defined on the module after import (catches a rename, or a discovery helper that silently stopped being called).
- The adapter's presence in / absence from the default
ts_adapterslist matches intent — heavyweight or gated adapters (UMA is model-gated; GoFlow and RitS pull multi-GB envs) must not be on by default.
The two test_ts_adapters_does_not_include_*_by_default tests in settings_test.py are the template.
Notes
- These are pure import-time assertions — no external env, checkpoint, or network needed, so they run in the standard CI lane.
- Path-discovery logic itself is tested separately in
arc/settings/external_paths_test.py; this issue is only about the settings-module surface. - Out of scope for #887 by the reviewer's own request.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with arc/settings/settings_test.py and its two existing test_ts_adapters_does_not_include_*_by_default tests, then compare the adapter settings globals exposed by arc/settings/settings.py. Extend the import-time assertions for AutoTST, TS-GCN, KinBot, xtb/xtb_gsm, Sella, TorchANI, UMA, and later ESS/TS adapters; run the settings test module and confirm it needs no external environment, checkpoints, or network.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Clearly specified
- Newbie friendliness
- 76/100