v0.4.0

Support PyTorch 2.4.1.

What's Changed

• Update workflows to 2.4.1 by @marvinfriede in #66

Full Changelog: v0.3.0...v0.4.0

v0.3.0

What's Changed

• Support Python 3.12 by @marvinfriede in #61

Full Changelog: v0.2.2...v0.3.0

v0.2.2

Minor bugfix for PyTorch 2.0.x.

What's Changed

• Fix functorch error for 2.0.x by @marvinfriede in #59

Full Changelog: v0.2.1...v0.2.2

v0.2.1

Reduce memory consumption with chunking.

What's Changed

• Trusted Publishing by @marvinfriede in #53
• Adapt GA workflows by @marvinfriede in #56
• Chunked C6 for Memory Efficiency by @marvinfriede in #55

Full Changelog: v0.2.0...v0.2.1

v0.2.0

DFT-D3 now supports the actinides as well as Francium and Radium.

What's Changed

• Actinides by @FreeSoulIG in #31
• Use same dispersion parameters for reference energies by @marvinfriede in #32
• Update RTD config by @marvinfriede in #33
• Rename doc to docs by @marvinfriede in #34
• Refactoring and better GPU tests by @marvinfriede in #37
• Skip slow calculation of reference C6 by @marvinfriede in #39
• Refactor by @marvinfriede in #41
• Store radii by @marvinfriede in #42
• Fix links by @marvinfriede in #44
• Fix tests by @marvinfriede in #45
• Reduce memory consumption by @marvinfriede in #48
• Fix handling of very large CNs in weights by @marvinfriede in #50
• Test all PyTorch versions >=1.11.0 by @marvinfriede in #51

New Contributors

• @FreeSoulIG made their first contribution in #31

Full Changelog: v0.1.4...v0.2.0

v0.1.4

Bug fix for single precision.

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #26
• Fix NaN's by @marvinfriede in #27
• Bump version by @marvinfriede in #28

Full Changelog: v0.1.3...v0.1.4

v0.1.3

Bugfixes for specific PyTorch versions.

What's Changed

• Fix version-specific bugs by @marvinfriede in #24

Full Changelog: v0.1.2...v0.1.3

v0.1.2

What's Changed

• Bug fix by @marvinfriede in #19
• Make functorch optional by @marvinfriede in #20
• Add license headers and bump version by @marvinfriede in #21

Full Changelog: v0.1.1...v0.1.2

v0.1.1

Warning: Broken Release on PyPI!

Due to an oversight in setup.cfg, a required file is missing in the PyPI release. This issue is fixed in the wheel and source distribution, which are attached here below.

What's Changed

• Minor update to README and setup by @marvinfriede in #13
• Replace new_tensor by @marvinfriede in #17

Full Changelog: v0.1.0...v0.1.1

v0.1.0

This release introduces small changes to the API. Furthermore, the three-body ATM dispersion term is now available.

What's Changed

• Add CodeQL workflow for GitHub code scanning by @lgtm-com in #2
• Implementation of the ATM term by @marvinfriede in #3
• Extend docs and minor fixes by @marvinfriede in #4
• Extend settings by @marvinfriede in #9
• Bump version to 0.1.0 by @marvinfriede in #11

New Contributors

• @marvinfriede made their first contribution in #3

Full Changelog: v0.0.2...v0.1.0