Common errors and warnings

Unused keys

  • KeyError: 'The following keys in the config file were not used, did you make a typo?: optimizer_params.

    Since >=0.6.0, using prefix_params style subdictionaries of options is no longer supported. Only _kwargs is supported, i.e. optimizer_kwargs. Please update your YAML configs.

Out-of-memory errors

  • …with nequip-evaluate

    Choose a lower --batch-size; while the highest value that fits in your GPU memory is good for performance, lowering this does not affect the final results (beyond numerics).


  • Various shape errors

    Check the sanity of the shapes in your dataset.