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fix(system): isolate sliced system metadata#1014

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deepmodeling:masterfrom
njzjz-bot:fix/issue-985
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fix(system): isolate sliced system metadata#1014
njzjz-bot wants to merge 3 commits into
deepmodeling:masterfrom
njzjz-bot:fix/issue-985

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@njzjz-bot njzjz-bot commented Jul 16, 2026

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Fixes #985.

Deep-copy frame-selected arrays and frame-independent metadata so subsystem slices cannot mutate their source through NumPy views or shared lists.

Tests: cd tests && python -m unittest test_system_append

Why existing tests missed it: The existing tests only compared sliced values; they never mutated a slice, so aliasing remained invisible.

Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh

Summary by CodeRabbit

  • Bug Fixes

    • Improved subsystem creation to prevent unintended data sharing when slicing frame-dependent data.
    • Updated append behavior so adopting a whole incoming system no longer causes nested array/list aliasing between systems.
    • Subsystem and appended changes no longer unexpectedly modify the original source data.
  • Tests

    • Added regression tests to verify data ownership for subsystem slicing and first append behavior.

Deep-copy both frame-selected arrays and frame-independent metadata when creating a subsystem so slice views and mutable values cannot alias the source. Add regressions for coordinates, cells, names, and atom types, which existing comparison tests did not mutate.

Coding-Agent: Codex
Codex-Version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
@dosubot dosubot Bot added size:S This PR changes 10-29 lines, ignoring generated files. dpdata labels Jul 16, 2026
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codspeed-hq Bot commented Jul 16, 2026

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Merging this PR will not alter performance

⚠️ Unknown Walltime execution environment detected

Using the Walltime instrument on standard Hosted Runners will lead to inconsistent data.

For the most accurate results, we recommend using CodSpeed Macro Runners: bare-metal machines fine-tuned for performance measurement consistency.

✅ 2 untouched benchmarks


Comparing njzjz-bot:fix/issue-985 (8969202) with master (d2105f6)

Open in CodSpeed

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coderabbitai Bot commented Jul 16, 2026

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Review details
⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro

Run ID: b0fb6c6d-a292-426e-85dd-2de5c2e1ca7d

📥 Commits

Reviewing files that changed from the base of the PR and between 527e2d4 and 8969202.

📒 Files selected for processing (1)
  • dpdata/system.py
📝 Walkthrough

Walkthrough

System.sub_system and the initial System.append path now deep-copy nested data, with tests covering mutation isolation for subsystem slices and first-appended systems.

Changes

System ownership isolation

Layer / File(s) Summary
Deep-copy derived and appended data
dpdata/system.py
System.sub_system deep-copies frame-dependent and frame-independent fields, while the initial System.append path deep-copies incoming system data.
Ownership regression coverage
tests/test_system_append.py
Tests verify that mutations to subsystem or source data do not affect the parent or first-appended target.

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

Possibly related PRs

🚥 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 is concise and accurately reflects the main change: making sliced system metadata independent.
Linked Issues check ✅ Passed The PR addresses #985 by deep-copying sub_system data and the first append path, with regression tests covering both cases.
Out of Scope Changes check ✅ Passed The changes stay focused on System ownership and regression tests, with no unrelated code paths introduced.
Docstring Coverage ✅ Passed No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

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Actionable comments posted: 1

🤖 Prompt for all review comments with AI agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

Inline comments:
In `@tests/test_system_append.py`:
- Around line 45-54: Update System.append() so its first-append path deep-copies
system.data instead of using a shallow dictionary copy, ensuring nested lists
and NumPy arrays do not alias the source. Preserve the existing append behavior
for non-empty systems.
🪄 Autofix (Beta)

Fix all unresolved CodeRabbit comments on this PR:

  • Push a commit to this branch (recommended)
  • Create a new PR with the fixes

ℹ️ Review info
⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro

Run ID: c713429b-f5d4-4b18-b072-81d23c410825

📥 Commits

Reviewing files that changed from the base of the PR and between 0416b54 and 8a6b8b9.

📒 Files selected for processing (2)
  • dpdata/system.py
  • tests/test_system_append.py

Comment thread tests/test_system_append.py

@wanghan-iapcm wanghan-iapcm left a comment

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Requesting changes: this fixes the sub_system half of #985 but leaves the first-append()-into-empty path aliased, so the PR's own test_first_append_does_not_alias_source fails and CI (build 3.10 / 3.13) is red. See the inline note for the one-line fix.

Comment thread tests/test_system_append.py
njzjz-bot added 2 commits July 21, 2026 14:07
Prevent the first append into an empty System from retaining aliases to the source system's nested metadata and arrays.

Coding-Agent: Codex
Codex-Version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
Resolve the ownership-fix overlap with the implementation already present on master while retaining the subsystem metadata regression coverage.

Coding-Agent: Codex
Codex-Version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
@codecov

codecov Bot commented Jul 21, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 86.94%. Comparing base (d2105f6) to head (8969202).

Additional details and impacted files
@@           Coverage Diff           @@
##           master    #1014   +/-   ##
=======================================
  Coverage   86.94%   86.94%           
=======================================
  Files          90       90           
  Lines        9178     9178           
=======================================
  Hits         7980     7980           
  Misses       1198     1198           

☔ View full report in Codecov by Harness.
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@njzjz
njzjz requested a review from wanghan-iapcm July 22, 2026 17:01
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[Code scan] System slicing and first append share mutable data with the source

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