fix(pt): keep mapping not none during lmp steps when nghost == 0

[CaRoLZhangxy]

enhancement on #4144

Summary by CodeRabbit

• New Features

  • Enhanced tensor mapping capabilities with the addition of a new mapping_tensor variable.
  • Updated compute method to handle ghost atoms and support improved tensor creation logic.
  • Overloaded computew methods to support both double and float types.

• Bug Fixes

  • Improved error handling in the translate_error method for better exception management.

[coderabbitai]

📝 Walkthrough

Walkthrough

The pull request introduces modifications to the DeepPotPT class in two main files. A new member variable, mapping_tensor, is added to enhance tensor mapping capabilities. Additionally, the translate_error method is improved for error handling, and the compute method is updated to include a new parameter for ghost atoms. Overloaded versions of the computew method are also introduced to support both double and float types, reflecting changes in method signatures.

Changes

File	Change Summary
source/api_cc/include/DeepPotPT.h	Added member variable: c10::optional<torch::Tensor> mapping_tensor in class DeepPotPT.
source/api_cc/src/DeepPotPT.cc	Enhanced translate_error for better error handling; updated compute method to include nghost; overloaded computew methods for double and float types with updated signatures.

Possibly related PRs

• chore(pt): make comm_dict for dpa2 noncompulsory when nghost is 0 #4144: The changes in this PR modify the DeepPotPT::compute function to handle the nghost parameter and introduce logic for creating the mapping_tensor, which directly relates to the new member variable added in the main PR.

Suggested labels

C++

Suggested reviewers

• wanghan-iapcm

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[coderabbitai]

Actionable comments posted: 0

🧹 Outside diff range and nitpick comments (1)

source/api_cc/include/DeepPotPT.h (1)

341-341: Approve the addition of mapping_tensor with a request for documentation.

The addition of the mapping_tensor member variable is approved. It aligns with the PR objective of keeping the mapping not none during LMP steps when ghost is 0.

However, to improve code maintainability and understanding:

1. Please add a brief comment explaining the purpose and usage of this new member variable.
2. Consider updating the class documentation to mention this new feature if it affects the overall behavior of the DeepPotPT class.

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between a1f8672 and f3d0b1e.

📒 Files selected for processing (2)

• source/api_cc/include/DeepPotPT.h (1 hunks)
• source/api_cc/src/DeepPotPT.cc (0 hunks)

💤 Files with no reviewable changes (1)

• source/api_cc/src/DeepPotPT.cc

🧰 Additional context used

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 83.49%. Comparing base (8279cca) to head (f3d0b1e).
Report is 5 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4209      +/-   ##
==========================================
+ Coverage   83.47%   83.49%   +0.02%     
==========================================
  Files         541      541              
  Lines       52487    52458      -29     
  Branches     3047     3047              
==========================================
- Hits        43812    43800      -12     
+ Misses       7729     7710      -19     
- Partials      946      948       +2     

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