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Refactor:Move the relaxation part of the ucell function #5767

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Merged
merged 9 commits into from
Dec 28, 2024
Merged

Refactor:Move the relaxation part of the ucell function #5767

merged 9 commits into from
Dec 28, 2024

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@A-006 A-006 commented Dec 25, 2024 •
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Unit Tests and/or Case Tests for my changes

  • Modify the funciton of remake_cell,setup_cell_after_vc in unittest.
  • The unit test of setup_cell_after_vc is not check in the before,add the result for this func.

What's changed?

  • move function of remake_cell,setup_cell_after_vc in ucell to update_ucell.cpp
  • The remake_cell function is not run in the relax_test.cpp,add the test for this func.

@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Dec 27, 2024
mohanchen
mohanchen approved these changes Dec 28, 2024
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@mohanchen mohanchen merged commit 5e8bc21 into deepmodeling:develop Dec 28, 2024
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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:Move the relaxation part of the ucell function (deepmodeling…
f390ee0 
…#5767)

* udpate ucell cell-relax

* change funcion setup ucell after vc

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

* fix bug in relax test

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

* add namespace for unitcell

* add unittest for the setcell_after_vc

---------

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