fix(pt): make int `rcut` safe after jit op

[iProzd]

Fix #3974.

Summary by CodeRabbit

• New Features

  • Improved type consistency for neighbor statistics calculations by ensuring the rcut and rcut_smth parameters are always floats.
  • Enhanced handling of input parameters in various descriptor classes for better robustness.

• Bug Fixes

  • Enhanced performance and reliability of neighbor statistics operations through constructor updates.

• Documentation

  • Updated method signatures for clarity and consistency.

[coderabbitai[bot]]

📝 Walkthrough

Walkthrough

The changes involve modifications to multiple classes across several files, primarily focusing on ensuring that the rcut and rcut_smth parameters are explicitly converted to float types during initialization. This applies to the NeighborStatOP, PairTabAtomicModel, RepformerLayer, and various descriptor classes. The adjustments enhance type safety without altering the existing functionality or logic of the methods. Additionally, new test cases have been introduced to validate these changes.

Changes

File Path	Change Summary
deepmd/pt/utils/neighbor_stat.py	- Modified NeighborStatOP constructor to convert rcut to float.
	- Updated method signature in NeighborStat and NeighborStatOP constructors.
	- Maintained existing logic in forward method of NeighborStatOP.
deepmd/pt/model/atomic_model/pairtab_atomic_model.py	- Converted rcut to float in PairTabAtomicModel constructor.
deepmd/pt/model/descriptor/repformer_layer.py	- Converted rcut and rcut_smth to float in RepformerLayer constructor.
deepmd/pt/model/descriptor/repformers.py	- Updated rcut and rcut_smth to float in DescrptBlockRepformers constructor.
deepmd/pt/model/descriptor/se_a.py	- Converted rcut and rcut_smth to float in DescrptBlockSeA constructor.
deepmd/pt/model/descriptor/se_atten.py	- Converted rcut and rcut_smth to float in DescrptBlockSeAtten constructor.
deepmd/pt/model/descriptor/se_r.py	- Converted rcut and rcut_smth to float in DescrptSeR constructor.
deepmd/pt/model/descriptor/se_t.py	- Converted rcut and rcut_smth to float in DescrptBlockSeT constructor.
deepmd/pt/model/descriptor/se_t_tebd.py	- Converted rcut and rcut_smth to float in DescrptBlockSeTTebd constructor.
source/tests/pt/model/test_jit.py	- Added TestEnergyModelDPA2IntRcut to test integer conversion for parameters.

Assessment against linked issues

Objective	Addressed	Explanation
Ensure rcut is treated as a float (Issue #3974)	✅

Possibly related PRs

• #3767: Adds common test cases for atomic models, potentially related to changes in NeighborStat.
• #3798: Refactors to remove global data requirements, connecting to type consistency changes.
• #3803: Introduces consistent fine-tuning with init-model, related to parameter handling.
• #3813: Refactors the se_e3 descriptor, sharing similarities with modifications in the main PR.
• #3867: Adds support for property fitting, potentially related to parameter handling.
• #4194: Exposes the linear energy model, which may connect to changes in model parameters.
• #4223: Removes old implementations, relating to updates for type consistency.

Suggested labels

Core

Suggested reviewers

• njzjz
• wanghan-iapcm

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[codecov[bot]]

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 84.55%. Comparing base (b4701da) to head (e9e8541). Report is 184 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4222      +/-   ##
==========================================
- Coverage   84.55%   84.55%   -0.01%     
==========================================
  Files         537      537              
  Lines       51237    51237              
  Branches     3047     3047              
==========================================
- Hits        43324    43322       -2     
- Misses       6965     6967       +2     
  Partials      948      948              

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

[njzjz]

Does it only affect neighbor stat? Does it affect dp freeze?

[iProzd]

I've tried adding type annotation Union[int, float] and float convertion in prod_env_mat or build_multiple_neighbor_list etc, but found that it's much less robust for developers to contain such convertion in other functions.

So maybe we can not avoid explictly setting float in each descriptor before PyTorch fix this bugs. See pytorch/issues/130682.