fix: data type of nloc, nall-nloc in the input of border_op #4653

wanghan-iapcm · 2025-03-13T07:35:57Z

Summary by CodeRabbit

Refactor
- Updated internal processing to explicitly assign certain computational operations to run on the CPU. This change clarifies execution behavior and enhances consistency in data handling while preserving all existing functionalities for end-users.

coderabbitai · 2025-03-13T07:38:13Z

📝 Walkthrough

Walkthrough

Both changes update the forward methods in two descriptor classes. In each case, the tensors for real_nloc and real_nall - real_nloc are now created on the CPU using torch.device("cpu") instead of env.DEVICE. The inline comments have been modified to specify that these tensors hold integers intended for use in C++ code. The overall logic and input/output behavior remain unchanged.

Changes

File(s)	Change Summary
`deepmd/.../repflows.py`, `deepmd/.../repformers.py`	Modified the `forward` methods to create integer tensors on the CPU by replacing `env.DEVICE` with `torch.device("cpu")`. Inline comments were updated to clarify the tensor types.

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📒 Files selected for processing (2)

deepmd/pt/model/descriptor/repflows.py (1 hunks)
deepmd/pt/model/descriptor/repformers.py (1 hunks)

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🔇 Additional comments (2)

deepmd/pt/model/descriptor/repflows.py (1)

508-514: Good fix: Ensuring C++ compatibility by moving tensors to CPU

The change correctly places integer tensors on the CPU with explicit torch.device("cpu") instead of using env.DEVICE. This is necessary because these integer values are used by the C++ border_op function, which requires CPU tensors. The updated comments also clearly document this requirement.

deepmd/pt/model/descriptor/repformers.py (1)

494-500: Good fix: Ensuring C++ compatibility by moving tensors to CPU

The change correctly places integer tensors on the CPU with explicit torch.device("cpu") instead of using env.DEVICE. This is necessary because these integer values are used by the C++ border_op function, which requires CPU tensors. The updated comments also clearly document this requirement.

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codecov · 2025-03-13T08:24:49Z

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.77%. Comparing base (5831505) to head (fdf21e9).
Report is 80 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #4653   +/-   ##
=======================================
  Coverage   84.77%   84.77%           
=======================================
  Files         688      688           
  Lines       66097    66097           
  Branches     3539     3538    -1     
=======================================
+ Hits        56036    56037    +1     
  Misses       8919     8919           
+ Partials     1142     1141    -1

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…ling#4653)  - **Refactor** - Updated internal processing to explicitly assign certain computational operations to run on the CPU. This change clarifies execution behavior and enhances consistency in data handling while preserving all existing functionalities for end-users.  Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> (cherry picked from commit d040d08) Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>

fix data type of nloc, nall-nloc in the input of border_op

fdf21e9

wanghan-iapcm requested a review from njzjz March 13, 2025 07:35

github-actions bot added the Python label Mar 13, 2025

njzjz approved these changes Mar 13, 2025

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wanghan-iapcm enabled auto-merge March 13, 2025 07:41

wanghan-iapcm added this pull request to the merge queue Mar 13, 2025

Merged via the queue into deepmodeling:devel with commit d040d08 Mar 13, 2025
60 checks passed

wanghan-iapcm deleted the fix-border-itype branch March 13, 2025 12:59

njzjz added this to the v3.0.3 milestone May 21, 2025

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fix: data type of nloc, nall-nloc in the input of border_op #4653

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fix: data type of nloc, nall-nloc in the input of border_op #4653

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