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 importGOFLOW_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 defaulttest_ts_adapters_does_not_include_goflow_by_default / ..._rits_... assert that a heavyweight adapter stays opt-in via the user's ts_adapters list.
  • The default ts_adapters list 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:

  1. 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).
  2. The adapter's presence in / absence from the default ts_adapters list 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.

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. 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

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