I am typically running calculations on clusters without internet connection on the nodes. Thus, I cannot download MACE models on the fly but have to store them locally.
However, if I do so, this line automatically moves me to "MACECalculator" which does not have the dispersion correction implemented.
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if isinstance(model, str | Path) and Path(model).exists(): |
I see two options:
- we also add the dispersion correction in a separate calculator
- we somehow add a flag that the model path is from a foundation model and therefore switch to "mace_mp".
@esoteric-ephemera suggestions are welcome