hidden_irreps with different number of channels for each degree

[chaitjo]

Hi @ilyes319 and co., thank you for the amazing work and clean codebase!

I have been playing around with MACE and seem to encounter an issue when setting the hidden_irreps to not have the same number of channels for each degree (l). E.g. I cannot set hidden_irreps to o3.Irreps("128x0e + 64x1o + 32x2e"). On the other hand, setting the same number of channels for each degree works well. E.g. o3.Irreps("128x0e + 128x1o + 128x2e") is okay, as the README recommends.

Is this expected behaviour?

[ilyes319]

Hey @chaitjo, happy to read you are trying the #code!

This is currently the expected behaviour but it is far from ideal, I agree. A fix to the function reshape_irreps would probably solve it (each term would still need to be a multiple of the other as you have done).

mace/mace/modules/irreps_tools.py

Line 64 in 172c2d0

class reshape_irreps(torch.nn.Module):