ilyes319 / mace-tutorials

Collection of tutorials to use the MACE machine learning force field.

MACE tutorials

mace-tutorials's Issues

MACE_developer: TypeError in RadialEmbeddingBlock.forward() method call

Description:

I encountered a TypeError while trying to use the forward() method of the RadialEmbeddingBlock class. The error message indicates that three required positional arguments are missing: 'node_attrs', 'edge_index', and 'atomic_numbers'.

Here is the code snippet that triggered the error:

dists = torch.tensor(np.linspace(0.1, 5.5, 100), dtype=torch.get_default_dtype()).unsqueeze(-1)
radials = model.radial_embedding(dists)

Could you please provide guidance on how to properly use the radial_embedding method or ensure that the forward() method of RadialEmbeddingBlock receives the required arguments?

Thank you for your assistance.