Translating from Allegro 0.2.0?

[irobredo]

Dear all,

I have been using the allegro model for a few months now. I started using it in a previous version, precisely nequip 0.6.2 and allegro 0.2.0. I recently switched to the latest version, and I am having trouble translating the old config file to the new one. I attach here the old config. Can anyone help me producing a config file for the new allegro version?

I tried doing it myself, but somehow the config file I produce now is too large for the GPU (I'm using the same GPU), so I'm doing something wrong for sure.

Thanks!

train.yaml

[cw-tan]

The Allegro architecture has changed slightly, some options are no longer available. I would advise the following.

• go through the NequIP user guide: https://nequip.readthedocs.io/en/latest/guide/guide.html
• use the tutorial config (https://github.com/mir-group/allegro/blob/main/configs/tutorial.yaml) with the Allegro docs (https://nequip.readthedocs.io/projects/allegro/en/latest/guide/allegro_model.html#) to migrate to the new hyperparameters
• this discussion may be helpful: Correspondence of layer nomenclature between 0.7.0 and older versions nequip#500

For more specific advice, consider sharing your converted config file.