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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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Ensure the state attr from molecular graph is consistent with matgl.float_th and include linear layer in TensorNet to match the original implementations #244

Closed kenko911 closed 6 months ago

kenko911 commented 6 months ago

Summary

Assigned the dtype state_attr into matgl.float_th and added a linear layer in TensorNet to match the original implementation.

Checklist

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

pip install -U pre-commit
pre-commit install

Summary by CodeRabbit

coderabbitai[bot] commented 6 months ago

Walkthrough

The recent modifications involve enhancing data processing and model architecture within a graph-based module. Specifically, there's an update to how state attributes are converted into tensors, ensuring they're in the correct data type. Additionally, a new neural layer is added to the model, with adjustments made for handling input features under certain conditions, refining both the initialization and the forward pass processes.

Changes

Files Change Summary
.../graph/data.py Updated state_attrs tensor conversion to use matgl.float_th data type.
.../models/_tensornet.py Added a new nn.Linear layer and adjusted input feature handling for specific conditions.

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codecov[bot] commented 6 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 98.80%. Comparing base (ee9e987) to head (065bfc2).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #244 +/- ## ======================================= Coverage 98.80% 98.80% ======================================= Files 33 33 Lines 2750 2752 +2 ======================================= + Hits 2717 2719 +2 Misses 33 33 ```

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