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Refactor:Remove update_tau_pos in ucell #5783

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Merged
merged 10 commits into from
Jan 2, 2025
Merged

Refactor:Remove update_tau_pos in ucell #5783

merged 10 commits into from
Jan 2, 2025

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@A-006 A-006 commented Dec 30, 2024 •
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Unit Tests and/or Case Tests for my changes

  • A unit test for update_tau_pos has been added .

What's changed?

  • Add bcast_ucell.cpp for bcast_tau_pos.
  • change update_tau_pos in unitcell to the update_ucell.cpp
  • Add comments for functions in the update_ucell.cpp
  • The relax unit test does not really run the update_pos,add the condition for the file
  • The relax unit test have problem in EXPECT_EQ in the test/ions_move_cg_test.cpp:351 with the problem of the tile,use regex and EXPECT_THAT,instead of current file.

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

  • Example: I have added a new virtual function in the esolver base class in order to ...

@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Dec 31, 2024
mohanchen
mohanchen reviewed Jan 1, 2025
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@mohanchen mohanchen merged commit c53f445 into deepmodeling:develop Jan 2, 2025
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@A-006 @pre-commit-ci-lite @Fisherd99
Refactor:Remove update_tau_pos in ucell (deepmodeling#5783)
358245d 
* modify periodic_boundary_adjustment

* modify update_pos_tau

* update compile

* delete ucell referenc in update_pos_tau

* add unittest for update_pos_tau

* move back test file

* use EXPECT_THAT instead of EXPECT_EQ in relax_old and use regex to remove the title

* remove the bug in the relax_old for it didn't run update_pos

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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@A-006 @mohanchen