Torch-pme

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**: https://github.com/lab-cosmo/torch-pme/compare/v0.2.0...v0.3.0

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 https://github.com/lab-cosmo/torch-pme/pull/131

**Full Changelog**: https://github.com/lab-cosmo/torch-pme/compare/v0.1.0...v0.2.0

This is the first public release outside of the lab.