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Migrating from PET-MAD to UPET

This guide provides instructions for users who are transitioning from the PET-MAD package to the new UPET package. The UPET package is a successor of PET-MAD, offering enhanced functionalities and a broader scope of models for atomistic simulations trained on popular datasets for atomistic machine learning. The latest version of the PET-MAD package is 1.4.4, and users are encouraged to migrate to UPET for continued support and new features.

Migrating to UPET involves:

  • Changing the package name from pet_mad to upet in your imports.
  • Changing the calculator name from PETMADCalculator to UPETCalculator.
  • Adjusting the model name while initializing the calculator to reflect the new naming conventions in UPET.

Step 1: Update Package Import

Replace all instances of:

from pet_mad.calculator import PETMADCalculator

with:

from upet.calculator import UPETCalculator

Step 2: Update Calculator Initialization

When initializing the calculator, update the model name to match the new naming conventions in UPET. For example, if you were using the PET-MAD v1.0.2, for example, you would change:

calculator = PETMADCalculator(version='1.0.2')

to:

calculator = UPETCalculator(model='pet-mad-s', version='1.0.2')

Step 3: Update the Hugging Face Model Repository URL

If you are loading models directly from the Hugging Face model repository, update the URL from:

https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.0.2/models/pet-mad-v1.0.2.ckpt # For version 1.0.2
https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt # For version 1.1.0

to:

https://huggingface.co/lab-cosmo/upet/resolve/main/models/pet-mad-s-v1.0.2.ckpt # For version 1.0.2
https://huggingface.co/lab-cosmo/upet/resolve/main/models/pet-mad-s-v1.1.0.ckpt # For version 1.1.0

In the case of any issues or further assistance needed during the migration process, please refer to the UPET documentation or open an issue on the UPET GitHub repository.