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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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Fixed the warning in _basis.py and increase code coverage #260

Closed kenko911 closed 1 month ago

kenko911 commented 1 month ago

Summary

Fixed the warning in _basis.py and increased code coverage

Checklist

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

pip install -U pre-commit
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coderabbitai[bot] commented 1 month ago

Walkthrough

The updates involve enhancing the robustness and functionality of tensor operations in a Python library. Changes include modifying tensor cloning methods for better memory management in _basis.py and expanding unit tests in test_atom_ref.py and test_graph_conv.py to cover new functionalities and scenarios. These adjustments ensure more reliable and versatile modules, supporting varied computational graph operations and interaction models.

Changes

File Summary
.../_basis.py Modified tensor operations for improved cloning efficiency.
.../test_atom_ref.py Added tests for different scenarios of AtomRef object property offsets.
.../test_graph_conv.py Introduced new declarations to enhance testing of graph convolution functionalities.
Recent Review Details **Configuration used: .coderabbit.yaml** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 35b08b5502ca404c1de50ae67fca055ee8b26e6c and 5fbab8cb851cef14f210d643afded2122fe7cdd3.
Files selected for processing (3) * src/matgl/layers/_basis.py (1 hunks) * tests/layers/test_atom_ref.py (1 hunks) * tests/layers/test_graph_conv.py (3 hunks)
Files skipped from review due to trivial changes (1) * tests/layers/test_atom_ref.py
Additional comments not posted (4)
tests/layers/test_graph_conv.py (3)
`213-223`: LGTM! The addition of `interaction_so3` in `test_tensornet_interaction` is consistent with the existing tensor operations. --- `271-278`: LGTM! The addition of `gc` in `test_chgnet_graph_conv` is consistent with the existing graph convolution operations. --- `292-307`: LGTM! The addition of `gc` with normalization in `test_chgnet_graph_conv` is consistent with the existing graph convolution operations.
src/matgl/layers/_basis.py (1)
`121-121`: LGTM! The change to use `clone()` for the `root` variable in `_call_sbf` enhances data integrity and avoids potential bugs.
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