tad-dftd3

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

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

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

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

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

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

Warning: Broken Release on PyPI!

Due to an oversight in setup.cfg, a required file is missing in the PyPI release. This issue is fixed in the wheel and source distribution, which are attached here below.

What's Changed

• Minor update to README and setup by @marvinfriede in https://github.com/dftd3/tad-dftd3/pull/13
• Replace new_tensor by @marvinfriede in https://github.com/dftd3/tad-dftd3/pull/17

Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.1.0...v0.1.1

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 https://github.com/dftd3/tad-dftd3/pull/2
• Implementation of the ATM term by @marvinfriede in https://github.com/dftd3/tad-dftd3/pull/3
• Extend docs and minor fixes by @marvinfriede in https://github.com/dftd3/tad-dftd3/pull/4
• Extend settings by @marvinfriede in https://github.com/dftd3/tad-dftd3/pull/9
• Bump version to 0.1.0 by @marvinfriede in https://github.com/dftd3/tad-dftd3/pull/11

New Contributors

• @marvinfriede made their first contribution in https://github.com/dftd3/tad-dftd3/pull/3

Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.0.2...v0.1.0

Changelog

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

Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.0.1...v0.0.2

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