feat: scf convergence check in vasp .xml format.

[wanghan-iapcm]

Summary by CodeRabbit

• New Features

  • Added an option to filter VASP XML calculation steps based on SCF convergence status.
  • Introduced a new parameter to enable or disable convergence checking when loading VASP XML files.

• Tests

  • Added new tests to verify behavior with and without SCF convergence filtering using sample VASP XML files.
  • Included a new sample VASP XML output file for testing purposes.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 85.45%. Comparing base (c129cc3) to head (82c5f9a).
⚠️ Report is 34 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #862      +/-   ##
==========================================
+ Coverage   85.41%   85.45%   +0.04%     
==========================================
  Files          82       82              
  Lines        7577     7592      +15     
==========================================
+ Hits         6472     6488      +16     
+ Misses       1105     1104       -1     

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[coderabbitai]

📝 Walkthrough

Walkthrough

A new optional SCF convergence filtering feature was introduced to the VASP XML parsing logic. This includes updates to the VASPXMLFormat.from_labeled_system method and the underlying XML analysis functions, allowing users to control whether only converged steps are included. Associated tests and a new VASP XML test file were also added.

Changes

Cohort / File(s)	Change Summary
VASP Plugin Interface Update dpdata/plugins/vasp.py	Updated VASPXMLFormat.from_labeled_system to accept a new convergence_check boolean parameter (default True), which is passed to the XML analysis function.
VASP XML Analysis Logic dpdata/vasp/xml.py	Added convergence filtering in analyze and analyze_calculation functions via a new convergence_check parameter. Extracts NELM from XML to determine SCF convergence, filters calculation steps accordingly, and updates function signatures, docstrings, and type annotations.
VASP XML Test File tests/poscars/vasprun.h2o.md.conv.xml	Added a new, detailed VASP XML output for an H2O system, providing a converged calculation for use in new tests.
VASP XML Convergence Tests tests/test_vasp_xml.py	Added two test classes (TestVaspXmlConvTrue, TestVaspXmlConvFalse) to check system behavior with and without convergence filtering using the new test XML file.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant VASPXMLFormat
    participant vasp.xml.analyze
    participant vasp.xml.analyze_calculation

    User->>VASPXMLFormat: from_labeled_system(file_name, ..., convergence_check)
    VASPXMLFormat->>vasp.xml.analyze: analyze(file_name, ..., convergence_check)
    vasp.xml.analyze->>vasp.xml.analyze: Extract NELM if convergence_check
    loop for each <calculation> in XML
        vasp.xml.analyze->>vasp.xml.analyze_calculation: analyze_calculation(calculation, nelm)
        vasp.xml.analyze_calculation-->>vasp.xml.analyze: (data..., is_converged)
        alt convergence_check is True
            alt is_converged
                vasp.xml.analyze->>vasp.xml.analyze: Append calculation data
            else is not converged
                vasp.xml.analyze->>vasp.xml.analyze: Skip calculation
            end
        else convergence_check is False
            vasp.xml.analyze->>vasp.xml.analyze: Append calculation data
        end
    end
    vasp.xml.analyze-->>VASPXMLFormat: Analysis result
    VASPXMLFormat-->>User: LabeledSystem

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Estimated code review effort

🎯 3 (Moderate) | ⏱️ ~15–20 minutes

Suggested reviewers

• njzjz

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📥 Commits

Reviewing files that changed from the base of the PR and between 7238d7c and 82c5f9a.

📒 Files selected for processing (1)

• tests/test_vasp_xml.py (1 hunks)

🚧 Files skipped from review as they are similar to previous changes (1)

• tests/test_vasp_xml.py

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[codspeed-hq]

CodSpeed WallTime Performance Report

Merging #862 will not alter performance

_{Comparing wanghan-iapcm:feat-xml-conv (82c5f9a) with devel (8263565)}

Summary

✅ 2 untouched benchmarks