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[Tests] Add test for small cell#7216

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Cstandardlib wants to merge 7 commits intodeepmodeling:developfrom
Cstandardlib:tests/small-cell
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[Tests] Add test for small cell#7216
Cstandardlib wants to merge 7 commits intodeepmodeling:developfrom
Cstandardlib:tests/small-cell

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Fix #7170
Add tests for #7023, #7036

Unit Tests and/or Case Tests for my changes

  • Add test cases for high density cells that may be encountered in SDFT calculations.

Copilot AI review requested due to automatic review settings April 7, 2026 12:12
@Cstandardlib Cstandardlib changed the title Add test for small cell [Tests] Add test for small cell Apr 7, 2026
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Pull request overview

Adds a new SDFT regression test case targeting very small (high-density) cells to cover the “small cell” scenario discussed in #7170 / #7023 (related to the mxr/Ewald changes in #7036).

Changes:

  • Register the new CPU SDFT case in tests/06_SDFT/CASES_CPU.txt.
  • Add a new test directory 24_PW_SDFT_SMALL_CELL/ with INPUT, KPT, STRU, result.ref, and a brief README.

Reviewed changes

Copilot reviewed 6 out of 6 changed files in this pull request and generated 1 comment.

Show a summary per file
File Description
tests/06_SDFT/CASES_CPU.txt Adds the new 24_PW_SDFT_SMALL_CELL case to the CPU SDFT test list.
tests/06_SDFT/24_PW_SDFT_SMALL_CELL/INPUT Defines a small-cell SDFT SCF run configuration (PW basis, stress/force enabled).
tests/06_SDFT/24_PW_SDFT_SMALL_CELL/KPT Provides a small k-point mesh for the case.
tests/06_SDFT/24_PW_SDFT_SMALL_CELL/STRU Defines the small-cell deuterium structure and pseudopotential reference.
tests/06_SDFT/24_PW_SDFT_SMALL_CELL/result.ref Adds reference values used by the integration test harness.
tests/06_SDFT/24_PW_SDFT_SMALL_CELL/README One-line description of the test purpose.

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Test cases required to cover the small cell case

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