Remove unnecessary data storage from dgl graphs in MGLDataset

materialsvirtuallab / matgl

Graph deep learning library for materials

BSD 3-Clause "New" or "Revised" License

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Remove unnecessary data storage from dgl graphs in MGLDataset #236

Closed kenko911 closed 4 months ago

kenko911 commented 4 months ago

Summary

Remove unnecessary data storage from dgl graphs in MGLDataset

Checklist

[x] Google format doc strings added. Check with ruff.
[x] Type annotations included. Check with mypy.
[x] Tests added for new features/fixes.
[x] 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:

pip install -U pre-commit
pre-commit install

kenko911 commented 4 months ago

The only unit test fails coming from test_entrypoint in test_cif.py. This is strange that I tested it with my local machine using pymatgen 2024.2.8 and it passed. It seems the issues come from https://github.com/materialsproject/pymatgen/pull/3664

codecov[bot] commented 4 months ago

Codecov Report

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

Project coverage is 98.80%. Comparing base (cb3f834) to head (f89e42e).

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #236 +/- ## ======================================= Coverage 98.79% 98.80% ======================================= Files 33 33 Lines 2749 2750 +1 ======================================= + Hits 2716 2717 +1 Misses 33 33 ```

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kenko911 commented 4 months ago

I just updated the latest version of pymatgen and now it works!!