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v0.3.0

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@github-actions github-actions released this 21 Feb 17:09
· 1 commit to main since this release

What's Changed

Added

  • Added support for Python 3.13
  • Updated to metatensor-torch version 0.7
  • Add a method to select a subset of a neighbor list based on a new cutoff (torchpme.tuning.tuner.TunerBase.filter_neighbors)
  • Added an Ewald calculator for computing dipole-dipole interactions (torchpme.CalculatorDipole) using a dipolar potential (torchpme.PotentialDipole)
  • Better documentation for for cell, charges and positions parameters

Removed

  • Remove device and dtype from the init from all Calculator, Potential
    and Tuning classes

Full Changelog: v0.2.0...v0.3.0