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
andpositions
parameters
Removed
- Remove
device
anddtype
from the init from allCalculator
,Potential
andTuning
classes
Full Changelog: v0.2.0...v0.3.0