Changelog

All notable changes to torch-pme are documented here, following the keep a changelog format. This project follows Semantic Versioning.

Version 0.2.0 - 2025-01-23

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

Version 0.1.0 - 2024-12-05

Added

  • First release outside of the lab