pdep: namespace PES loop artifacts - #216
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #216 +/- ##
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- Coverage 81.70% 81.67% -0.03%
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Files 78 78
Lines 12740 12744 +4
Branches 2687 2688 +1
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Hits 10409 10409
- Misses 1691 1693 +2
- Partials 640 642 +2
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🟡 Changes recommended
Unvalidated network IDs can escape the project directory when constructing round paths.
Review effort: Balanced
Findings: 1
Open (1)
What changed in this PR
Namespaces PES-loop round artifacts by seed network ID while retaining legacy path resolution and exposing cumulative QM carry state.
Changes:
- Adds network-scoped round directories.
- Returns computed channels and QM artifact mappings.
- Updates unit and integration coverage for the new layout.
| File | Description |
|---|---|
t3/pdep/pes_rounds.py |
Adds network-scoped path resolution. |
t3/pdep/pes_loop.py |
Uses namespaced paths and exposes carry state. |
tests/test_pdep/test_pes_rounds.py |
Tests disjoint and legacy layouts. |
tests/test_pdep/test_pes_loop.py |
Updates paths and validates result fields. |
tests/test_pdep/test_pes_loop_integration.py |
Updates end-to-end path assertions. |
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| if network_id is not None and not network_id: | ||
| raise ValueError("'network_id' must be non-empty when provided.") | ||
| root = os.path.join(project_directory, network_id, f'round_{round_index}') \ | ||
| if network_id is not None else os.path.join(project_directory, f'round_{round_index}') |
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Summary
Verification
The local conda/ARC environment cannot collect tests: the branch and untouched base both produce 0 collected and 64 collection errors from the known NumPy/ARC binary mismatch. CI is authoritative for the full suite and verifier clauses. Direct local probes reproduced disjoint namespaced trees, carry fields, and legacy-layout manifest/artifact resolution.
No cluster submissions or quantum chemistry runs were performed.