Tad-dftd3

Latest version: v0.2.2

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0.2.2

Minor bugfix for PyTorch 2.0.x.

What's Changed
* Fix functorch error for 2.0.x by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/59


**Full Changelog**: https://github.com/dftd3/tad-dftd3/compare/v0.2.1...v0.2.2

0.2.1

Reduce memory consumption with chunking.

What's Changed
* Trusted Publishing by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/53
* Adapt GA workflows by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/56
* Chunked C6 for Memory Efficiency by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/55


**Full Changelog**: https://github.com/dftd3/tad-dftd3/compare/v0.2.0...v0.2.1

0.2.0

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

What's Changed
* Actinides by FreeSoulIG in https://github.com/dftd3/tad-dftd3/pull/31
* Use same dispersion parameters for reference energies by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/32
* Update RTD config by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/33
* Rename doc to docs by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/34
* Refactoring and better GPU tests by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/37
* Skip slow calculation of reference C6 by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/39
* Refactor by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/41
* Store radii by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/42
* Fix links by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/44
* Fix tests by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/45
* Reduce memory consumption by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/48
* Fix handling of very large CNs in weights by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/50
* Test all PyTorch versions >=1.11.0 by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/51

New Contributors
* FreeSoulIG made their first contribution in https://github.com/dftd3/tad-dftd3/pull/31

**Full Changelog**: https://github.com/dftd3/tad-dftd3/compare/v0.1.4...v0.2.0

0.1.4

Bug fix for single precision.

What's Changed
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/dftd3/tad-dftd3/pull/26
* Fix NaN's by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/27
* Bump version by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/28


**Full Changelog**: https://github.com/dftd3/tad-dftd3/compare/v0.1.3...v0.1.4

0.1.3

Bugfixes for specific PyTorch versions.

What's Changed
* Fix version-specific bugs by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/24


**Full Changelog**: https://github.com/dftd3/tad-dftd3/compare/v0.1.2...v0.1.3

0.1.2

What's Changed
* Bug fix by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/19
* Make functorch optional by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/20
* Add license headers and bump version by marvinfriede in https://github.com/dftd3/tad-dftd3/pull/21


**Full Changelog**: https://github.com/dftd3/tad-dftd3/compare/v0.1.1...v0.1.2

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