Can not Flatten CoulombMatrix about dscribe

[geoffreyweal]

So I was doing some more testing, and realised that the CM matrix is flattened automatically by dscribe. Is this done by design? If someone wanted the unflattened version, is there an automatic way of doing this, or you would need to manually unflatten it?

cm_monomer.reshape(n_atoms_max, n_atoms_max)

What is the recommended approach for this? Thanks!

[lauri-codes]

Yes, I think starting from v2.0.0 onwards the descriptor output is flattened automatically always for all descriptors. If you want the original matrix, you can use: coulomb_matrix.unflatten(features).

[geoffreyweal]

Excellent. Thanks for this recommendation! Appreciate it!