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Fix a bug caused by libtorch>=2.6.0. #6461

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Merged
merged 2 commits into from
Aug 27, 2025
Merged

Fix a bug caused by libtorch>=2.6.0. #6461

merged 2 commits into from
Aug 27, 2025

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@ErjieWu
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@ErjieWu ErjieWu commented Aug 27, 2025

Linked Issue

Fix #5921

What's changed?

  • Use torch::linalg_eigh() instead of torch::linalg::eigh() in DeePKS since linalg.h was removed since PyTorch 2.6.0.
  • Change ENABLE_DEEPKS to ENABLE_MLALGO in toolchain.

@ErjieWu ErjieWu requested a review from mohanchen August 27, 2025 01:50
@ErjieWu ErjieWu added Bugs Bugs that only solvable with sufficient knowledge of DFT Machine Learning Issues related to the DeePKS labels Aug 27, 2025
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Aug 27, 2025
@mohanchen mohanchen merged commit 20871ce into deepmodeling:develop Aug 27, 2025
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@ErjieWu ErjieWu deleted the fix branch August 27, 2025 06:41
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@mohanchen mohanchen mohanchen approved these changes

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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

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Incompatible with PyTorch 2.6

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@ErjieWu @mohanchen