fix(pt): fix ValueError when array byte order is not native

[njzjz]

Fix #4099.

Summary by CodeRabbit

• New Features

  • Enhanced tensor data type handling for improved numerical stability and performance in deep learning computations.
  • Introduced a precision dictionary to ensure input data is processed with the correct precision.

• Bug Fixes

  • Improved clarity and robustness in the handling of data types within the model evaluation process.

[coderabbitai]

Walkthrough

Walkthrough

The changes involve modifications to the _eval_model function in deepmd/pt/infer/deep_eval.py, focusing on the handling of tensor data types. A new precision dictionary, NP_PRECISION_DICT, is introduced to convert input tensor data types based on a reserved precision mapping. The reshaping process for arrays includes casting to the appropriate precision type before conversion to PyTorch tensors, enhancing data type handling for improved numerical stability.

Changes

Files	Change Summary
deepmd/pt/infer/deep_eval.py	Enhanced _eval_model to utilize NP_PRECISION_DICT for tensor data type conversion and casting.

Assessment against linked issues

Objective	Addressed	Explanation
Passing >f4 array to DeepPot should not trigger ValueError (#4099)	✅

Tip

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Recent review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 1abb89b and cbc6bcf.

Files selected for processing (1)

• deepmd/pt/infer/deep_eval.py (3 hunks)

Additional comments not posted (4)

deepmd/pt/infer/deep_eval.py (4)

58-58: LGTM!

The additional import RESERVED_PRECISON_DICT is approved.

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385-387: LGTM!

The changes to cast the coords array to the appropriate precision type before converting it to a PyTorch tensor are approved.

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391-395: LGTM!

The changes to cast the atom_types array to the appropriate precision type before converting it to a PyTorch tensor are approved.

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398-400: LGTM!

The changes to cast the cells array to the appropriate precision type before converting it to a PyTorch tensor are approved.

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 83.01%. Comparing base (1abb89b) to head (cbc6bcf).
Report is 203 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4100      +/-   ##
==========================================
- Coverage   83.02%   83.01%   -0.01%     
==========================================
  Files         524      524              
  Lines       51641    51642       +1     
  Branches     3030     3030              
==========================================
- Hits        42873    42870       -3     
- Misses       7823     7825       +2     
- Partials      945      947       +2     

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