v0.3.0

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

v0.2.0

What's Changed

Added

• Added a PyTorch implementation of the exponential integral function
• Added dtype and device for Calculator classes
• Added an example on the tuning scheme and usage, and how to optimize the cutoff

Changed

• Removed utils module. utils.tuning and utils.prefactor are now in the root of the package; utils.splines is now in the lib module
• Tuning now uses a grid-search based scheme, instead of a gradient based scheme
• Tuning functions no longer takes the cutoff parameter, and thus does not support a built-in NL calculation.
• Refactor the InversePowerLawPotential class to restrict the exponent to integer
  values

Fixed

• Ensured consistency of dtype and device in the Potential and Calculator classses
• Fixed consistency of dtype and device in the SplinePotential class
• Fix inconsistent cutoff in neighbor list example
• All calculators now check if the cell is zero if the potential is range-separated

New Contributors

• @tulga-rdn made their first contribution in #131

Full Changelog: v0.1.0...v0.2.0

v0.1.0

This is the first public release outside of the lab.

v0.1.0-rc3

release canditate 3