improve ASE traj

[thangckt]

add functions to convert from others formats to ASE traj format

[codecov[bot]]

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 84.31%. Comparing base (1d87e82) to head (77fb18a). Report is 21 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #633      +/-   ##
==========================================
+ Coverage   84.06%   84.31%   +0.25%     
==========================================
  Files          81       81              
  Lines        7122     7141      +19     
==========================================
+ Hits         5987     6021      +34     
+ Misses       1135     1120      -15     

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[coderabbitai[bot]]

Walkthrough

The recent changes enhance the functionality of the dpdata/plugins/ase.py module by updating the return types of several methods and adding new parameters for improved flexibility. Additionally, the Python version matrix for testing has been streamlined, and new test classes have been introduced to ensure the robustness of the changes.

Changes

File	Change Summary
dpdata/plugins/ase.py	Updated return types, added new parameters, and modified functionality in several methods.
.github/workflows/test.yml	Updated Python version matrix to include only version "3.11".
tests/test_ase_traj.py	Added new test classes TestASEtraj4 and TestASEtraj4Labeled to test trajectory-related operations.

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant User
    participant ASEPlugin
    participant ASEIO
    participant TestSuite

    User->>ASEPlugin: Call to_system(data, file_name="confs.traj")
    ASEPlugin->>ASEIO: Save data to trajectory file
    ASEIO-->>ASEPlugin: Trajectory file saved
    ASEPlugin-->>User: Return List[ase.Atoms]

    User->>ASEPlugin: Call to_labeled_system(data, file_name="labeled_confs.traj")
    ASEPlugin->>ASEIO: Save labeled data to trajectory file
    ASEIO-->>ASEPlugin: Labeled trajectory file saved
    ASEPlugin-->>User: Return List[ase.Atoms]

    TestSuite->>ASEPlugin: Run TestASEtraj4
    ASEPlugin-->>TestSuite: Test results
    TestSuite->>ASEPlugin: Run TestASEtraj4Labeled
    ASEPlugin-->>TestSuite: Test results

---

[!TIP]

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[codspeed-hq[bot]]

CodSpeed Performance Report

Merging #633 will not alter performance

_{Comparing thangckt:PR (bb0640f) with devel (c5b36bb)}

Summary

✅ 2 untouched benchmarks