PyTorch Autodiff DFT-D4 Implementation.
APACHE-2.0 License
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Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.1.2...v0.2.0
Published by marvinfriede 5 months ago
Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.1.1...v0.1.2
Published by marvinfriede 6 months ago
Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.1.0...v0.1.1
Published by marvinfriede 6 months ago
DFT-D4 now supports the actinides as well as Francium and Radium.
__all__
by @marvinfriede in https://github.com/dftd4/tad-dftd4/pull/36
Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.0.4...v0.1.0
Published by marvinfriede over 1 year ago
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
Published by marvinfriede over 1 year ago
Full Changelog: https://github.com/dftd4/tad-dftd4/compare/v0.0.2...v0.0.3
Published by marvinfriede over 1 year ago
Initial version of torch autodiff DFT-D4.