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Release v0.3.0
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docs/src/references/changelog.rst

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@@ -24,19 +24,26 @@ changelog <https://keepachangelog.com/en/1.1.0/>`_ format. This project follows
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`Unreleased <https://github.com/lab-cosmo/torch-pme/>`_
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-------------------------------------------------------
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`Version 0.3.0 <https://github.com/lab-cosmo/torch-pme/releases/tag/v0.3.0>`_ - 2025-02-21
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------------------------------------------------------------------------------------------
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Added
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#####
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* Updated to ``metatensor-torch`` version 0.7
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* Added support for Python 3.13
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* Added classes for the calculation of dipole interactions
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* Updated to ``metatensor-torch`` version 0.7
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* Add a method to select a subset of a neighbor list based on a new ``cutoff``
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(:meth:`torchpme.tuning.tuner.TunerBase.filter_neighbors`)
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* Added an *Ewald* calculator for computing dipole-dipole interactions
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(:class:`torchpme.CalculatorDipole`) using a dipolar potential
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(:class:`torchpme.PotentialDipole`)
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* Better documentation for for ``cell``, ``charges`` and ``positions`` parameters
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Removed
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#######
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* Remove ``device`` and ``dtype`` from init of ``Calculator``, ``Potential`` and
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``Tuning`` classes
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* Remove ``device`` and ``dtype`` from the init from all ``Calculator``, ``Potential``
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and ``Tuning`` classes
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`Version 0.2.0 <https://github.com/lab-cosmo/torch-pme/releases/tag/v0.2.0>`_ - 2025-01-23
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------------------------------------------------------------------------------------------
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* Tuning now uses a grid-search based scheme, instead of a gradient based scheme
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* Tuning functions no longer takes the ``cutoff`` parameter, and thus does not
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support a built-in NL calculation.
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* Refactor the ``InversePowerLawPotential`` class to restrict the exponent to integer
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values
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* Refactor the :class:`torchpme.InversePowerLawPotential`` class to restrict the
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exponent to integer values
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Fixed
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#####
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* Ensured consistency of ``dtype`` and ``device`` in the ``Potential`` and
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``Calculator`` classses
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* Fixed consistency of ``dtype`` and ``device`` in the ``SplinePotential`` class
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* Fixed consistency of ``dtype`` and ``device`` in the :class:`torchpme.SplinePotential`
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class
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* Fix inconsistent ``cutoff`` in neighbor list example
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* All calculators now check if the cell is zero if the potential is range-separated
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docs/src/references/index.rst

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:tag-prefix: v
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:url-suffix: references/index.html
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.. version:: 0.1.0
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.. version:: 0.3.0
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.. version:: 0.2.0
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.. version:: 0.1.0
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The main references for public functions and classes inside ``torch-pme``. For examples
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refer to the :ref:`userdoc-how-to` section.

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