v0.3.1

Bugfix for energy of charged systems and support for PyTorch 2.5.1.

What's Changed

• Release PyTorch version constraint by @marvinfriede in #28
• Fix: Remove Lagrange multiplier from energy calculation by @marvinfriede in #29

Full Changelog: v0.3.0...v0.3.1

v0.3.0

Support Python 3.12 and PyTorch 2.4.1

What's Changed

• Update workflows to 3.12 and 2.4.1 by @marvinfriede in #24

Full Changelog: v0.2.0...v0.3.0

v0.2.0

What's Changed

• Test all PyTorch versions >=1.11.0 by @marvinfriede in #16
• Adapt GA workflows by @marvinfriede in #18
• Support Python 3.12 by @marvinfriede in #21

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

v0.1.0

Change from LGPL-3.0 to more permissive Apache-2.0 license.

What's Changed

• Change License to Apache-2.0 by @marvinfriede in #14
• Proper exports in top-level init by @marvinfriede in #14

Full Changelog: v0.0.4...v0.1.0

v0.0.4

Minor parameter update for Actinides.

What's Changed

• Update Actinide parameters by @marvinfriede in #11

Full Changelog: v0.0.3...v0.0.4

v0.0.3

What's Changed

• Fix links by @marvinfriede in #7
• Minor refactor by @marvinfriede in #8
• Bump version to 0.0.3 by @marvinfriede in #9

Full Changelog: v0.0.2...v0.0.3

v0.0.2

What's Changed

• Fix docs by @marvinfriede in #3
• Refactor typing by @marvinfriede in #4
• Bump version to 0.0.2 by @marvinfriede in #5

Full Changelog: v0.0.1...v0.0.2

v0.0.1 (Initial Release)

The initial release contains the (non-periodic) implementation of the EEQ charge model (including actinides).