breaking(pt/dp):change env_protection for spin

[iProzd]

Summary by CodeRabbit

• New Features

  • Updated documentation for incorporating spin information into energy models for TensorFlow and PyTorch, enhancing clarity and usability.
  • Added detailed instructions on spin settings, loss functions, and data formats for both backends.

• Bug Fixes

  • Adjusted the default value of the env_protection parameter to improve model handling of environmental protection during computations.

[coderabbitai]

📝 Walkthrough

Walkthrough

The pull request includes modifications to the get_spin_model function in the deepmd/pt/model/model/__init__.py file, specifically changing the default value of the env_protection parameter from 1e-6 to 0.01. Additionally, the train-energy-spin.md document has been updated to provide detailed instructions on incorporating spin information into energy models for both TensorFlow and PyTorch backends, including adjustments to parameters and handling of spin data.

Changes

File	Change Summary
deepmd/pt/model/model/__init__.py	Modified the get_spin_model function to change env_protection default value from 1e-6 to 0.01.
doc/model/train-energy-spin.md	Updated to include instructions for incorporating spin in energy models, detailing parameters and data formats.

Possibly related PRs

• doc: update spin lmp doc and example #4375: The changes in train-energy-spin.md regarding the handling of spin settings and the env_protection parameter are directly related to the modifications made in the main PR, which also involves the env_protection parameter in the get_spin_model function.

Suggested labels

Docs

Suggested reviewers

• njzjz
• wanghan-iapcm

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[coderabbitai]

Actionable comments posted: 2

🧹 Outside diff range and nitpick comments (1)

doc/model/train-energy-spin.md (1)

74-80: Consider adding migration guidance

Since this is a breaking change, it would be helpful to add migration guidance for users updating from previous versions.

Consider adding:

 For systems with nearly zero spin, users can also consider tuning this parameter to potentially enhance stability.
+
+If you are upgrading from a previous version and want to maintain the old behavior, you can explicitly set `env_protection: 1e-6` in your descriptor configuration.

🧰 Tools

🪛 LanguageTool

[style] ~76-~76: To make your writing clearer, consider a shorter, more direct word.
Context: ...es zero (indicating the virtual atom is in close proximity to the real atom) by adjusting the non-zer...

(CLOSE_PROXIMITY)

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Reviewing files that changed from the base of the PR and between 142ac39 and 862c0e4.

📒 Files selected for processing (2)

• deepmd/pt/model/model/__init__.py (1 hunks)
• doc/model/train-energy-spin.md (1 hunks)

🧰 Additional context used

🪛 LanguageTool

doc/model/train-energy-spin.md

[style] ~76-~76: To make your writing clearer, consider a shorter, more direct word.
Context: ...es zero (indicating the virtual atom is in close proximity to the real atom) by adjusting the non-zer...

(CLOSE_PROXIMITY)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.50%. Comparing base (142ac39) to head (862c0e4).
Report is 9 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4394      +/-   ##
==========================================
- Coverage   84.50%   84.50%   -0.01%     
==========================================
  Files         604      604              
  Lines       56944    56945       +1     
  Branches     3486     3486              
==========================================
- Hits        48122    48119       -3     
- Misses       7697     7698       +1     
- Partials     1125     1128       +3     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

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