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metatomic-torch v0.1.8

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@github-actions github-actions released this 02 Feb 15:51
· 1 commit to main since this release
8571d81

This is a new release of metatomic-torch, with the following changes:

Added

  • Added the ability for models to request extra inputs from the simulation engine, on top of positions/cell/types. These extra inputs are requested by the model and stored on the system by the engine (like for neighbor lists). They are provided as TensorMap, stored in the system's data, and follow the same metadata structure as the standard outputs (anything that can be an output can also be an input).
  • Added support for charges, masses, velocities as standard model inputs and outputs
  • Added support for PyTorch v2.10

Changed

  • Properties in standard output/inputs should now consistently use singular (i.e. position instead of positions). The plural names are deprecated and will be remove in the future.