improve: ase try to get virials from different sources

[link89]

Summary by CodeRabbit

• Enhancements
  • Improved the method for obtaining virials in the system. The application now checks multiple sources for virials before calculating them from stress, ensuring more robust and accurate data handling.

[coderabbitai[bot]]

Walkthrough

Walkthrough

The recent update to the from_labeled_system method in dpdata/plugins/ase.py enhances its robustness by introducing a multi-source approach for obtaining virials. This method now prioritizes various potential sources for virials before resorting to calculation from stress data, ensuring more reliable and accurate data extraction.

Changes

Files	Change Summary
.../dpdata/plugins/ase.py	Enhanced from_labeled_system method to obtain virials from multiple sources before calculating from stress if needed.

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Recent Review Details

Configuration used: CodeRabbit UI Review profile: CHILL

Commits

Files that changed from the base of the PR and between 42e31bf148a1aceab410c8a203ad24138233d8bc and 774fb7d60ce31426c4f485d6bb729e5d7c0ba3cd.

Files selected for processing (1)

• dpdata/plugins/ase.py (3 hunks)

Additional Context Used

GitHub Check Runs (1)

codecov/patch failure (1)

dpdata/plugins/ase.py: [warning] 109-110: dpdata/plugins/ase.py#L109-L110 Added lines #L109 - L110 were not covered by tests

Additional comments not posted (1)

dpdata/plugins/ase.py (1)

102-113: The integration of the new virial retrieval logic appears correct and robust.

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[codecov[bot]]

Codecov Report

Attention: Patch coverage is 80.00000% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 84.07%. Comparing base (626e692) to head (774fb7d).

Files	Patch %	Lines
dpdata/plugins/ase.py	80.00%	2 Missing :warning:

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #660      +/-   ##
==========================================
+ Coverage   84.06%   84.07%   +0.01%     
==========================================
  Files          81       81              
  Lines        7122     7127       +5     
==========================================
+ Hits         5987     5992       +5     
  Misses       1135     1135              

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

[codspeed-hq[bot]]

CodSpeed Performance Report

Merging #660 will not alter performance

_{Comparing link89:support-ase-virial (774fb7d) with devel (626e692)}

Summary

✅ 2 untouched benchmarks