Remove unnecessary else statement for calculating magmom loss

[kenko911]

Summary

The mae_m and rmse_m are already initialized as zeros in the beginning. The later else statement is not needed.

Checklist

• Google format doc strings added. Check with ruff.
• Type annotations included. Check with mypy.
• Tests added for new features/fixes.
• If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

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[coderabbitai]

Walkthrough

The recent changes primarily modify the loss_fn function within the training utility. The initialization of loss metrics (m_mae and m_rmse) to zero tensors has been removed when a specific condition is not met. This alteration impacts the handling of these variables, potentially leading to uninitialized usage in later computations, while the overall logic of the loss calculation remains intact.

Changes

Files	Change Summary
src/matgl/utils/training.py	Modified the loss_fn function by removing initialization of m_mae and m_rmse to zero tensors when a condition is not met, affecting how these variables may be used later.

Sequence Diagram(s)

sequenceDiagram
    participant A as User/Model
    participant B as loss_fn
    participant C as Loss Metrics

    A->>B: Call loss_fn()
    B->>C: Check condition
    alt Condition is met
        B->>C: Calculate m_mae and m_rmse
    else Condition is not met
        B->>C: Skip initialization of m_mae and m_rmse
    end
    B->>A: Return computed loss

Loading

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Recent review details

Configuration used: .coderabbit.yaml
Review profile: CHILL

Commits

Files that changed from the base of the PR and between b3ba4e7 and c469ef7.

Files selected for processing (1)

• src/matgl/utils/training.py (1 hunks)

Additional comments not posted (1)

src/matgl/utils/training.py (1)

Line range hint 157-158:
Verify the removal of the else statement.

The removal of the else statement is justified as m_mae and m_rmse are initialized to zero tensors. Ensure that these variables are correctly handled in all cases to avoid uninitialized variable usage.

Verification successful

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The removal of the else statement is justified as m_mae and m_rmse are initialized to zero tensors at the beginning of the function. The variables are correctly handled and assigned values before being used in any operations.

• Initialization:

  • m_mae = torch.zeros(1)
  • m_rmse = torch.zeros(1)

• Assignments:

  • m_mae = torch.min(self.mae(labels_3, preds_3), self.mae(labels_3, -preds_3))
  • m_rmse = torch.min(self.rmse(labels_3, preds_3), self.rmse(labels_3, -preds_3))
  • m_mae = self.mae(labels_3, preds_3)
  • m_rmse = self.rmse(labels_3, preds_3)

• Usage:

  • "Magmom_MAE": m_mae
  • "Magmom_RMSE": m_rmse

Conclusion: The variables m_mae and m_rmse are correctly initialized and handled in all cases.

Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Description: Verify that `m_mae` and `m_rmse` are correctly handled in all cases.

# Test: Search for the usage of `m_mae` and `m_rmse`. Expect: No uninitialized variable usage.
rg --type python 'm_mae|m_rmse'

Length of output: 64

---

Script:

#!/bin/bash
# Description: Verify that `m_mae` and `m_rmse` are correctly handled in all cases.

# Test: Search for the usage of `m_mae` and `m_rmse`. Expect: No uninitialized variable usage.
rg --type-add 'py:*.py' --type py 'm_mae|m_rmse'

Length of output: 847

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