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Fix: implement special treatment in abacuslite I/O on the SCF unconverged case#7195

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mohanchen merged 2 commits intodeepmodeling:developfrom
kirk0830:fix-unconverged
Mar 31, 2026
Merged

Fix: implement special treatment in abacuslite I/O on the SCF unconverged case#7195
mohanchen merged 2 commits intodeepmodeling:developfrom
kirk0830:fix-unconverged

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Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #7194

Unit Tests and/or Case Tests for my changes

  • two unit test cases are added in legacyio.py and latestio.py, respectively

What's changed?

  • add two functions, one for searching the information how the iteration proceeds, one for filtering out the final information

Any changes of core modules? (ignore if not applicable)

  • No.

@mohanchen mohanchen added Interfaces Interfaces with other packages Refactor Refactor ABACUS codes labels Mar 31, 2026
@mohanchen mohanchen merged commit d1c9536 into deepmodeling:develop Mar 31, 2026
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@kirk0830 kirk0830 deleted the fix-unconverged branch March 31, 2026 05:37
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Bug: abacuslite does not handle with the SCF unconverged case well

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