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Fix: a mpi bug in DeePKS.#7485

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mohanchen merged 5 commits into
deepmodeling:developfrom
ErjieWu:fix
Jun 19, 2026
Merged

Fix: a mpi bug in DeePKS.#7485
mohanchen merged 5 commits into
deepmodeling:developfrom
ErjieWu:fix

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@ErjieWu

@ErjieWu ErjieWu commented Jun 18, 2026 •
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What's changed?

  • The all_reduce process is missing, leading to a numerical error when using mpi to output phialpha_r.npy in DeePKS. This pr will fix it.
  • Integration test for related cases are updated.

@ErjieWu ErjieWu marked this pull request as draft June 18, 2026 15:26
@ErjieWu ErjieWu marked this pull request as ready for review June 18, 2026 16:11
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes Machine Learning Issues related to the DeePKS Tests/Examples Issues/PR related to unit tests and integrate tests labels Jun 19, 2026
@mohanchen

mohanchen commented Jun 19, 2026

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Great!

@mohanchen mohanchen merged commit 860b6e6 into deepmodeling:develop Jun 19, 2026
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@ErjieWu ErjieWu deleted the fix branch June 19, 2026 13:03
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Bugs Bugs that only solvable with sufficient knowledge of DFT Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes Tests/Examples Issues/PR related to unit tests and integrate tests

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