fix: fix errors for zero atom inputs

[njzjz]

reshape((0, -1)) is not allowed

Summary by CodeRabbit

• New Features

  • Improved tensor reshaping logic across multiple models to enhance handling of varying input shapes.
  • Added a new test case to validate functionality when no atoms are present.

• Bug Fixes

  • Enhanced error handling for empty coordinate inputs to improve function stability.

• Documentation

  • Updated comments and structure for clarity in tensor manipulations across various models.

• Refactor

  • Introduced explicit dimension definitions in tensor reshaping to avoid reliance on automatic inference.

[coderabbitai]

Walkthrough

Walkthrough

The recent changes enhance tensor manipulation and reshaping logic across various modules in the DeepMD framework. Key improvements include explicit handling of tensor dimensions to avoid reliance on automatic inference, enhancing clarity and robustness. Functions were updated to ensure proper dimensionality in reshaping operations, particularly when handling edge cases like empty input arrays or variable shapes, ultimately improving model stability and performance. Additionally, a new test method was introduced to validate behavior under zero atom conditions.

Changes

Files	Change Summary
deepmd/dpmodel/atomic_model/...	Modified tensor reshaping in forward_common_atomic to explicitly calculate output shapes using out_shape2, improving flexibility in handling varying input sizes.
deepmd/dpmodel/descriptor/...	Adjusted reshaping logic in call, cal_g, and cal_g_strip methods, using specific dimensions rather than automatic inference to enhance clarity and correctness.
deepmd/dpmodel/utils/nlist.py	Added checks for empty coord arrays, modifying xmax calculation and ensuring coord reshaping aligns with batch_size, improving robustness against edge cases.
deepmd/pt/model/...	Similar reshaping improvements for rot_mat and other tensor variables in multiple files, ensuring explicit size definitions rather than relying on -1 for inference.
deepmd/pt/utils/nlist.py	Added conditional checks for empty tensors, ensuring robust handling of input data and maintaining dimensionality for reshaping operations.
source/tests/universal/common/cases/...	Introduced test_zero_forward to validate functionality under zero atom conditions, expanding test coverage for edge cases in forward operations.

Sequence Diagram(s)

sequenceDiagram
    participant A as User
    participant B as Model
    participant C as Utils
    A->>B: Initiate forward operation
    B->>C: Prepare input coordinate data
    alt If coord is empty
        C->>B: Return default xmax
    else
        C->>B: Calculate xmax
    end
    B->>C: Reshape tensors with explicit dimensions
    C-->>B: Return reshaped tensors
    B-->>A: Output results

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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 29c1b58 and 747e1c9.

Files selected for processing (1)

• source/tests/universal/common/cases/model/utils.py (1 hunks)

Additional comments not posted (1)

source/tests/universal/common/cases/model/utils.py (1)

224-326: LGTM! Ensure the function is used appropriately.

The code changes are approved.

However, ensure that all necessary function calls to test_zero_forward are present in the test suite.

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[coderabbitai]

Actionable comments posted: 2

Outside diff range, codebase verification and nitpick comments (1)

deepmd/dpmodel/utils/nlist.py (1)

98-101: Use a ternary operator for clarity.

The conditional check for empty coord arrays is logical and improves robustness. Consider using a ternary operator for clarity.

-    if coord.size > 0:
-        xmax = np.max(coord) + 2.0 * rcut
-    else:
-        xmax = 2.0 * rcut
+    xmax = np.max(coord) + 2.0 * rcut if coord.size > 0 else 2.0 * rcut

Tools

Ruff

98-101: Use ternary operator xmax = np.max(coord) + 2.0 * rcut if coord.size > 0 else 2.0 * rcut instead of if-else-block

Replace if-else-block with xmax = np.max(coord) + 2.0 * rcut if coord.size > 0 else 2.0 * rcut

(SIM108)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.84%. Comparing base (8116297) to head (747e1c9).

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #4005   +/-   ##
=======================================
  Coverage   82.83%   82.84%           
=======================================
  Files         522      522           
  Lines       50901    50920   +19     
  Branches     3015     3015           
=======================================
+ Hits        42165    42183   +18     
+ Misses       7799     7798    -1     
- Partials      937      939    +2     

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