tad-dftd4

What's Changed

• Support Python 3.12 by @marvinfriede in https://github.com/dftd4/tad-dftd4/pull/60

Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.1.2...v0.2.0

What's Changed

• Fix link by @marvinfriede in https://github.com/dftd4/tad-dftd4/pull/54
• Fix coverage badge by @marvinfriede in https://github.com/dftd4/tad-dftd4/pull/56
• Move data to CUDA before indexing by @marvinfriede in https://github.com/dftd4/tad-dftd4/pull/57

Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.1.1...v0.1.2

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

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

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

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

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