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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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Improve the implementation of three-body interactions in M3GNet #282

Closed kenko911 closed 2 days ago

kenko911 commented 2 days ago

Summary

Improve the implementation of three-body interactions in M3GNet

Checklist

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

pip install -U pre-commit
pre-commit install
coderabbitai[bot] commented 2 days ago

Walkthrough

The ThreeBodyInteractions class in _three_body.py has undergone notable updates to improve how bond updates are managed. Key modifications involve refactoring the initialization method, adjusting parameter types, and refining computations related to node and edge features. These changes aim to enhance the efficiency of handling interactions for bond updates in the class.

Changes

File Change Summary
src/matgl/layers/_three_body.py Updated ThreeBodyInteractions class to refine initialization, adjust parameter types, and enhance node/edge feature computations. Updated the forward method to work with new parameter type for three_cutoff.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant ThreeBodyInteractions
    participant ExternalModule

    User->>+ThreeBodyInteractions: Initialize(update_network_atom, update_network_bond, **kwargs)

    loop Process Data
        User->>+ThreeBodyInteractions: forward(graph, line_graph, three_basis, three_cutoff, node_feat, edge_feat)
        ThreeBodyInteractions->>+ExternalModule: Perform calculations
        ExternalModule-->>-ThreeBodyInteractions: Return results
        ThreeBodyInteractions->>User: Update node and edge features
    end

[!TIP]

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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 9b179635b755a112125d08c0e509b9e2fe9bd554 and dc6ed594ca275bb0f69e7634b543770aa25e9364.
Files selected for processing (1) * src/matgl/layers/_three_body.py (3 hunks)
Files skipped from review as they are similar to previous changes (1) * src/matgl/layers/_three_body.py
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