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upgrading.md

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Upgrading from pre-0.7.0 nequip

This page summarizes selected features or options of older nequip versions and what replaced them in nequip>=0.7.0.

Importing, restarting, or migrating models or training runs from pre-0.7.0 versions of `nequip` is not supported.  Please use Python environment management to maintain separate installations of older `nequip` versions to keep working with that data, if necessary.
  • nequip-evaluate is replaced by using the test run type with nequip-train with the TestTimeXYZFileWriter callback
  • nequip-deploy (which previously generates a TorchScript .pth file) is replaced by nequip-compile (see compilation docs) that can produce either a TorchScript .nequip.pth file or an AOT Inductor .nequip.pt2 file to be used for inference tasks in our integrations such as ASE and LAMMPS.
  • nequip-benchmark has been removed as a feature.