error while doing the evaluation of the trained model

[YuanbinLiu]

Does anyone have an idea about this error? I encountered it while using a trained potential to predict a dataset.

python ~/mace/scripts/eval_configs.py
--configs="test.extxyz"
--model="MACE_model_run-123.pt" \
--output="output.extxyz"

Traceback (most recent call last):
File "/Users/yuanbinliu/software/mace/scripts/eval_configs.py", line 151, in
main()
File "/Users/yuanbinliu/software/mace/scripts/eval_configs.py", line 88, in main
z_table = utils.AtomicNumberTable([int(z) for z in model.atomic_numbers])
AttributeError: 'dict' object has no attribute 'atomic_numbers'

[davkovacs]

You should use a .model file not a .pt file (which is just a checkpoint, but not the actual model)
You can easily convert between the two if you want to evaulate a specific checkpoint by re-running the training with restart latest option setting max num epochs to 0. This works if the specific .pt checkpoint is in the checkpoints directory.