fix(tf): always use float64 for the global tensor

[njzjz]

Fix #4734.

Summary by CodeRabbit

• Bug Fixes
  • Improved the calculation of global output by applying an additional transformation to per-atom outputs before aggregation, resulting in more accurate global predictions.

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Pull Request Overview

This PR ensures that the global tensor is consistently computed using float64 precision by converting the atom outputs before summing.

• Imported a new conversion function "global_cvt_2_ener_float".
• Updated the reduction operation to apply the conversion before summing.

Comments suppressed due to low confidence (1)

deepmd/tf/model/tensor.py:177

• Consider adding or updating tests to ensure that global_cvt_2_ener_float correctly converts atom_out to float64 and that the reduction operation produces the expected numerical precision.

global_out = tf.reduce_sum(global_cvt_2_ener_float(atom_out), axis=1)

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📝 Walkthrough

Walkthrough

The code in deepmd/tf/model/tensor.py was updated to apply the global_cvt_2_ener_float transformation to the per-atom output (atom_out) before summing over atoms to produce the global output tensor in the TensorModel class, specifically for non-global model types. The import statement was updated to include this function.

Changes

File(s)	Change Summary
deepmd/tf/model/tensor.py	Imported global_cvt_2_ener_float from deepmd.tf.env. In the TensorModel.build method, applied this function to atom_out before summing, affecting how per-atom outputs are aggregated for non-global models. No public API changes.

Assessment against linked issues

Objective	Addressed	Explanation
Ensure correct handling of FP32 (float) dipole models in LAMMPS by applying the appropriate conversion before aggregation (Issue #4734)	✅

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📥 Commits

Reviewing files that changed from the base of the PR and between a31b886 and d533da3.

📒 Files selected for processing (1)

• deepmd/tf/model/tensor.py (2 hunks)

🧰 Additional context used

🧬 Code Graph Analysis (1)

deepmd/tf/model/tensor.py (1)

deepmd/tf/env.py (1)

• global_cvt_2_ener_float (425-438)

⏰ Context from checks skipped due to timeout of 90000ms (29)

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🔇 Additional comments (2)

deepmd/tf/model/tensor.py (2)

9-9: Added import for global_cvt_2_ener_float is appropriate.

This import is needed for the modification made to the build method and correctly brings in the function from deepmd.tf.env.

---

177-177: Good fix to ensure consistent precision for global tensors.

Now applying global_cvt_2_ener_float to the per-atom outputs before summing ensures that the global tensor has the correct precision (likely float64 based on the PR title). This is important for numerical stability and accuracy in energy-related calculations, especially when summing many values where precision errors can accumulate.

The previous implementation likely summed the tensor directly without ensuring consistent precision, which could lead to numerical issues in certain cases.

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.69%. Comparing base (cc44b86) to head (d533da3).
⚠️ Report is 79 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4735      +/-   ##
==========================================
- Coverage   84.81%   84.69%   -0.12%     
==========================================
  Files         696      697       +1     
  Lines       67269    67473     +204     
  Branches     3541     3540       -1     
==========================================
+ Hits        57051    57145      +94     
- Misses       9087     9196     +109     
- Partials     1131     1132       +1     

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