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Refactor: refactor neighbour atom search but no change on algo #5759

Merged
merged 12 commits into from
Dec 24, 2024
Merged

Refactor: refactor neighbour atom search but no change on algo #5759

merged 12 commits into from
Dec 24, 2024

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goodchong
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@goodchong goodchong commented Dec 24, 2024 •
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What's changed?

  • This PR includes the majority of my refactoring of the nearest-neighbor search module.
  • The original algorithm is still used. O(n ^ 2) all atoms to all atoms calc.
  • It does not affect the order of the DMR matrix.
  • The integration test files have not been modified.

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

  • module neighbour

@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Dec 24, 2024
@mohanchen mohanchen merged commit e315694 into deepmodeling:develop Dec 24, 2024
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@mohanchen mohanchen mohanchen approved these changes

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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes
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