v0.3.0

Support PyTorch 2.4.1

What's Changed

• Update workflows to 2.4.1 by @marvinfriede in #65

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

v0.2.0

What's Changed

• Support Python 3.12 by @marvinfriede in #60

Full Changelog: v0.1.2...v0.2.0

v0.1.2

What's Changed

• Fix link by @marvinfriede in #54
• Fix coverage badge by @marvinfriede in #56
• Move data to CUDA before indexing by @marvinfriede in #57

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

v0.1.1

What's Changed

• Fix GA workflow for macos by @marvinfriede in #52
• Bump version to 0.1.1 by @marvinfriede in #53

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

v0.1.0

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

What's Changed

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

New Contributors

• @FreeSoulIG made their first contribution in #24

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

v0.0.4

What's Changed

• Fix typos by @marvinfriede in #10
• Replace new_tensor by @marvinfriede in #14

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

v0.0.3

What's Changed

• Fix exports by @marvinfriede in #7

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

v0.0.2

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