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@kunkunblueberry kunkunblueberry commented Jan 4, 2026

Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Related to #6815

Unit Tests and/or Case Tests for my changes

  • Test Coverage: A total of 13 test cases were conducted, with 12 core functional tests fully passed.
  • Known Issues: The only remaining failure is in the pre-commit-ci/lite-action step, specifically throwing urllib.error.HTTPError: HTTP Error 400: Bad Request.
  • Error Diagnosis: Investigation confirms this error occurs during the _save_artifact execution and is not a flaw in the code logic. It is likely triggered by extensive auto-formatting of files such as helper_cuda.h, resulting in a Diff Patch that exceeds GitHub API upload limits. The stability of the specific Action version (v1.0.3) may also be a contributing factor.

What's changed?

  • Primary Modifications: This PR mainly focuses on force.cpp, where interfaces for different GPU platforms have been adapted and adjusted.
  • Functional Implementation: Key functions such as cal_force_loc_sincos_op have been implemented within the module_hsolver CUDA kernels to optimize the operator logic for force calculations.
  • Overall Assessment: These changes are categorized as interface adaptations and function supplementations; no major architectural changes were introduced.

Any changes of core modules?

  • (Not applicable / Ignored)

@kunkunblueberry kunkunblueberry force-pushed the fix_force branch 3 times, most recently from 8014b50 to 0374b31 Compare January 4, 2026 10:15
@kunkunblueberry kunkunblueberry marked this pull request as ready for review January 4, 2026 10:18
@kunkunblueberry kunkunblueberry marked this pull request as draft January 4, 2026 10:21
@kunkunblueberry kunkunblueberry marked this pull request as ready for review January 4, 2026 10:26
@kunkunblueberry kunkunblueberry marked this pull request as draft January 7, 2026 06:20
@kunkunblueberry kunkunblueberry marked this pull request as ready for review January 7, 2026 06:47
@dyzheng
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dyzheng commented Jan 7, 2026

Please modify the title of PR and link the realted issue.

@kunkunblueberry kunkunblueberry changed the title Fix: high performance optimization for force calculation Fix: code of force fail to run in DCU Jan 7, 2026
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Long-Time Support (LTS) Issues related to LTS version Refactor Refactor ABACUS codes labels Jan 7, 2026
@kunkunblueberry kunkunblueberry changed the title Fix: code of force fail to run in DCU Fix: code of calculating force fail to run in DCU Jan 7, 2026
@kunkunblueberry kunkunblueberry changed the title Fix: code of calculating force fail to run in DCU [GPU] Fix/Improve force calculation on DCU platform Jan 7, 2026
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LTGM for this PR. 204_NO_KP_NC should be updated in LTS branch, I will check it later.

@dyzheng dyzheng merged commit e59bbdd into deepmodeling:LTS Jan 7, 2026
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3 participants