PyTorch Autodiff DFT-D3 Implementation.
APACHE-2.0 License
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Minor bugfix for PyTorch 2.0.x.
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.2.1...v0.2.2
Published by marvinfriede 6 months ago
Reduce memory consumption with chunking.
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.2.0...v0.2.1
Published by marvinfriede 6 months ago
DFT-D3 now supports the actinides as well as Francium and Radium.
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.1.4...v0.2.0
Published by marvinfriede about 1 year ago
Bug fix for single precision.
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.1.3...v0.1.4
Published by marvinfriede over 1 year ago
Bugfixes for specific PyTorch versions.
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.1.2...v0.1.3
Published by marvinfriede over 1 year ago
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.1.1...v0.1.2
Published by marvinfriede over 1 year ago
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.
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
Published by marvinfriede almost 2 years ago
This release introduces small changes to the API. Furthermore, the three-body ATM dispersion term is now available.
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.0.2...v0.1.0
Published by awvwgk about 2 years ago
Full Changelog: https://github.com/dftd3/tad-dftd3/compare/v0.0.1...v0.0.2
Published by awvwgk over 2 years ago
Implemented features: