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

Torch autodiff DFT-D3 version 0.0.2

Changelog

• fix dimensions of reference C6 coefficients
• add helper routine for masking
• ensure autodiff w.r.t. positions works

Full Changelog: v0.0.1...v0.0.2

Initial version of torch autodiff DFT-D3

Implemented features:

• batched processing of geometry inputs
• pairwise rational damping function of the Becke–Johnson scheme
• atom-resolved dispersion energies
• support for autodiff w.r.t. damping parameters and positions