From 13165078e419a5481c939f4f2bb37d441933cc11 Mon Sep 17 00:00:00 2001 From: Philip Loche Date: Thu, 23 Jan 2025 11:46:09 +0100 Subject: [PATCH] prepare v0.2.0 release --- docs/src/references/changelog.rst | 17 ++++++++--------- docs/src/references/index.rst | 1 + 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/docs/src/references/changelog.rst b/docs/src/references/changelog.rst index 45b37452..3d90f63c 100644 --- a/docs/src/references/changelog.rst +++ b/docs/src/references/changelog.rst @@ -21,37 +21,36 @@ changelog `_ format. This project follows .. Removed .. ####### -`Unreleased `_ -------------------------------------------------------- +`Version 0.2.0 `_ - 2025-01-23 +------------------------------------------------------------------------------------------ Added ##### * Added a PyTorch implementation of the exponential integral function -* Added ``dtype`` and ``device`` for ``Calculator`` classses +* 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. -* The tuning now uses a grid-search based scheme, instead of a gradient based scheme. -* The tuning functions no longer takes the ``cutoff`` parameter, and thus does not + 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 ##### -* Refactor the ``InversePowerLawPotential`` class to restrict the exponent to integer - values * 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 ------------------------------------------------------------------------------------------ diff --git a/docs/src/references/index.rst b/docs/src/references/index.rst index 01470eac..c9ff1a10 100644 --- a/docs/src/references/index.rst +++ b/docs/src/references/index.rst @@ -13,6 +13,7 @@ API reference :url-suffix: references/index.html .. version:: 0.1.0 + .. version:: 0.2.0 The main references for public functions and classes inside ``torch-pme``. For examples refer to the :ref:`userdoc-how-to` section.