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Fix eig_occ.txt lifecycle - #7771

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mohanchen merged 3 commits into
deepmodeling:developfrom
MoseyQAQ:fix/eig-occ-mode
Aug 4, 2026
Merged

Fix eig_occ.txt lifecycle#7771
mohanchen merged 3 commits into
deepmodeling:developfrom
MoseyQAQ:fix/eig-occ-mode

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@MoseyQAQ

@MoseyQAQ MoseyQAQ commented Aug 4, 2026

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Reminder

  • I have read AGENTS.md and docs/developers_guide/agent_governance.md.
  • I have linked an issue or explained why this PR does not need one.
  • I have added adequate unit tests and/or case tests, or explained why not.
  • I have listed the exact verification commands run and their results.
  • I have described user-visible behavior changes, including INPUT parameter changes.
  • I have explained core-module impact for ESolver, HSolver, ElecState, Hamilt, Operator, Psi, or other source/ changes.
  • I have requested any needed governance exception below.

Linked Issue

Fix #7751

Unit Tests and/or Case Tests for my changes

  • PASS: OMP_NUM_THREADS=1 ctest --test-dir build -V -R '^MODULE_IO_write_eig_occ_test$'
  • PASS: python3 -m unittest abacuslite.io.latestio.TestLatestIO (10 tests)
  • NOTE: An ad hoc 2-rank run hits the existing fixed 299 plane wave assertion; MPI reduction produces 598. This is unrelated to this change.

What's changed?

  • Reset eig_occ.txt for new calculations and append later ionic steps or MD restarts, independently of out_app_flag.
  • Prevent abacuslite.read_abacus_out() from deleting eig_occ.txt.
  • Extend focused C++ and Python tests.
  • No documentation update required: this change does not modify INPUT definitions or the output file format.

Governance Notes

  • INPUT/docs changes:
  • Core module impact:
  • Exceptions requested:

@mohanchen mohanchen left a comment

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LGTM, thanks for your contribution!

@mohanchen mohanchen added Refactor Refactor ABACUS codes Input&Output Suitable for coders without knowing too many DFT details labels Aug 4, 2026
@mohanchen
mohanchen merged commit e71af25 into deepmodeling:develop Aug 4, 2026
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Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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The eig_occ.txt is written in append mode

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