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TorchANI 2.6

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@IgnacioJPickering IgnacioJPickering released this 05 Aug 23:52
· 79 commits to main since this release

This release constitutes an overhaul of the library, making it more modular and performant. There are a few backwards incompatible code changes, but most code will run with no changes.

Please consult the documentation for a comprehensive overview of the changes and new features, which include:

  • Adding arbitrary analytic potentials to models
  • Built in implementations of DFT-D3, GFN2-xTB repulsion, and other potentials
  • Flexible model constructor for experimenting with different NN architectures
  • Customizable AEV terms and cutoff functions
  • Modular neighborlists for use with any model, including an accelerated $O(N)$ cell list and a Verlet list.
  • Improved defaults of all models that make the PES smoother and better representative of the atomization limit
  • torchani.datasets, to manipulate, create, and pre-batch ANI datasets
  • Optimized CUAEV extension
  • Optimized ensemble inference with BmmEnsemble
  • Parallel calculations over elements using MultiNetParallel (MNP)

@IgnacioJPickering @yueyericardo, @khuddzu @nterrel