CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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Add `test_graph.py` #13

Closed janosh closed 1 year ago

janosh commented 1 year ago

Another small step towards increased test coverage. Again, these tests can probably be improved a lot. Happy to take suggestions. In any case, mediocre tests beat no tests. 🧪

The commented-out new test test_line_graph_adjacency_list raises

AssertionError: Error: number of directed edges=3 != 2 * number of undirected edges=3!

Didn't have time to debug this yet. Maybe @BowenD-UCB you can take a look?