Tad-dftd4

Latest version: v0.1.1

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0.1.1

What's Changed
* Fix GA workflow for macos by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/52
* Bump version to 0.1.1 by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/53


**Full Changelog**: https://github.com/dftd4/tad-dftd4/compare/v0.1.0...v0.1.1

0.1.0

DFT-D4 now supports the **actinides** as well as **Francium** and **Radium**.

What's Changed
* Update RTD config by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/18
* Actinides by FreeSoulIG in https://github.com/dftd4/tad-dftd4/pull/24
* Refactor and GPU tests by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/22
* Fix NaNs and add gradient and Hessian tests by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/25
* Fix Rn parameter by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/26
* More actinide tests by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/27
* Major refactor for external libs by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/30
* Fix README and test by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/31
* Typing refactor by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/33
* Fix import pollution warning by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/34
* Use `__all__` by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/36
* CodeQL workflow by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/37
* CodeQL fixes by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/38
* Fix links by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/39
* Fix reference CN for Ac and Cm by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/40
* Udpate multicharge API call by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/41
* Expose CN functions by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/43
* Fix Ac parameters by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/44
* Reduce memory consumption by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/45
* Change License to Apache-2.0 by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/47
* Fix license text and badges by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/48
* Test all PyTorch versions >=1.11.0 by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/49

New Contributors
* FreeSoulIG made their first contribution in https://github.com/dftd4/tad-dftd4/pull/24

**Full Changelog**: https://github.com/dftd4/tad-dftd4/compare/v0.0.4...v0.1.0

0.0.4

What's Changed
* Fix typos by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/10
* Replace `new_tensor` by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/14

**Full Changelog**: https://github.com/dftd4/tad-dftd4/compare/v0.0.3...v0.0.4

0.0.3

What's Changed
* Fix exports by marvinfriede in https://github.com/dftd4/tad-dftd4/pull/7


**Full Changelog**: https://github.com/dftd4/tad-dftd4/compare/v0.0.2...v0.0.3

0.0.2

Initial version of _torch autodiff DFT-D4_.

- single/batched processing of geometry inputs
- standard D4 model (rational (Becke-Johnson) damping function and three-body Axilrod-Teller-Muto dispersion term)
- atom-resolved dispersion energies
- support for automatic differentiation w.r.t. damping parameters and positions

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