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Tests: Update DeePKS UT to make sure it covers some checks. #6480

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Merged
merged 8 commits into from
Sep 15, 2025
Merged

Tests: Update DeePKS UT to make sure it covers some checks. #6480

merged 8 commits into from
Sep 15, 2025

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@ErjieWu
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@ErjieWu ErjieWu commented Sep 5, 2025 •
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Unit Tests and/or Case Tests for my changes

  • Unit test (multi-k) for DeePKS is changed to make sure it covers the check mentioned in issue Result of vdrpre maybe wrong in DeePKS. #6474. Cell is set to smaller one to make sure there are overlaps between l>0 orbitals in different Bravo lattice. This check will inevitably make the reference file larger.
  • Use smaller projected orbital for DeePKS UT to reduce the size of reference files.

What's changed?

  • Add a index check for vdr in DeePKS to make sure the index will not be out of range we want.
  • Add a WARNING_QUIT if model file not exist in DeePKS.

@ErjieWu ErjieWu added Machine Learning Issues related to the DeePKS Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests labels Sep 5, 2025
@ErjieWu ErjieWu requested a review from mohanchen September 5, 2025 06:09
mohanchen
mohanchen reviewed Sep 5, 2025
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ErjieWu commented Sep 9, 2025 •
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@mohanchen Simplification for UT finished. Ready for merge.

@mohanchen mohanchen merged commit c931d97 into deepmodeling:develop Sep 15, 2025
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kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
@ErjieWu @mohanchen
Tests: Update DeePKS UT to make sure it covers some checks. (deepmode…
c682b6f 
…ling#6480)

* Update DeePKS UT to make sure it covers some checks.

* Simplify DeePKS UT cases.

* Update LCAO_deepks_test.cpp.

* Add a warning_quit in DeePKS.

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Co-authored-by: Mohan Chen <[email protected]>
@ErjieWu ErjieWu deleted the fix branch October 11, 2025 05:32
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@ErjieWu @mohanchen