fix: use prepared CALYPSO model by default

[njzjz]

Summary

• detect the backend-specific model filename prepared for a CALYPSO optimization task
• build the default command with frozen_model.pb or model.ckpt.pt accordingly
• verify the TensorFlow default command in the operator test

Tests

• PYTHONPATH=tests python -m unittest -v tests.op.test_run_caly_dp_optim.TestRunDPOptim.test_00_success
• git diff --check

Closes #352

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh

Summary by CodeRabbit

• New Features

  • Added support for running Calypso DP optimization tasks.
  • Automatically prepares inputs, executes optimization, and collects optimization and trajectory outputs.
  • Completed tasks are recognized and skipped without generating duplicate results.

• Bug Fixes

  • Failed optimization runs now report transient errors for retry handling.

• Tests

  • Added coverage for successful runs, failures, output collection, and completed-task handling.

[coderabbitai]

No actionable comments were generated in the recent review. 🎉

ℹ️ Recent review info

⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro Plus

Run ID: b786d987-abf9-4f5e-b036-fa11f6c890f2

📥 Commits

Reviewing files that changed from the base of the PR and between b05af11 and 6ea87da.

📒 Files selected for processing (2)

• dpgen2/op/run_caly_dp_optim.py
• tests/op/test_run_caly_dp_optim.py

Included review availability: Your plan provides up to 1 included review per hour; 0 remain after this review.

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📝 Walkthrough

Walkthrough

Adds RunCalyDPOptim to prepare and execute Calypso DP optimization. The operation detects supported model files, handles unfinished and finished tasks, collects optimization and trajectory artifacts, returns result paths, and includes tests for success and failure paths.

Changes

Calypso DP optimization

Layer / File(s)	Summary
Operation contract and command setup dpgen2/op/run_caly_dp_optim.py	Defines operation inputs and outputs, resolves task files, detects frozen_model.pb or model.ckpt.pt, and builds the optimization command.
Optimization execution and failure handling dpgen2/op/run_caly_dp_optim.py	Links inputs into the work directory, skips finished tasks, executes unfinished tasks, and raises TransientError on command failure.
Artifact collection and validation dpgen2/op/run_caly_dp_optim.py, tests/op/test_run_caly_dp_optim.py	Collects optimization and trajectory outputs, creates empty result directories for finished tasks, returns artifact paths, and tests success, failure, and completed-task behavior.

Estimated code review effort: 3 (Moderate) | ~20 minutes

Merge Risk: ⚪ Minimal · up to 6ea87

The change selects the backend-specific prepared CALYPSO model for the default command; no actionable merge-blocking risk remains at the current head, so it is merge-ready after normal checks and review.

Sequence Diagram(s)

sequenceDiagram
  participant TaskInput
  participant RunCalyDPOptim
  participant Calypso
  participant ResultArtifacts
  TaskInput->>RunCalyDPOptim: provide configuration and task metadata
  RunCalyDPOptim->>RunCalyDPOptim: resolve model and link inputs
  RunCalyDPOptim->>Calypso: execute optimization command
  Calypso-->>RunCalyDPOptim: return status and generated files
  RunCalyDPOptim->>ResultArtifacts: copy optimization and trajectory outputs

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🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title clearly identifies the main change: using the prepared CALYPSO model as the default.
Linked Issues check	✅ Passed	The implementation selects the prepared backend-specific model filename and tests the TensorFlow default command, satisfying issue #352.
Out of Scope Changes check	✅ Passed	The changes are limited to the CALYPSO optimization operator and focused tests required to implement and verify issue #352.
Docstring Coverage	✅ Passed	Docstring check was indeterminate for this PR — some files could not be analyzed in time. Not blocking.

✨ Finishing Touches 💡 1

⚔️ Resolve merge conflicts 💡

• Resolve merge conflict in branch fix/issue-352-calypso-model-command

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Retracted. This review was produced without running the mandated /code-review fan-out (the loop skill's section 2); the substitute process used instead has since been shown to miss findings and, in one case, to state a verified-sounding falsehood. Re-reviewing properly.