dxtb | PyTorch Ecosystem Directory

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dxtb - v0.1.0

Published by marvinfriede about 1 month ago

Windows and macOS support (without the libcint interface).

What's Changed

Add citation by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/160
Improve code quality by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/157
Refactor integral code by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/162
Fix code scanning issues by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/165
Make libcint interface optional by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/166
Fix docs and consistency checks in calculator getters by @marvinfriede in https://github.com/grimme-lab/dxtb/pull/168

Full Changelog: https://github.com/grimme-lab/dxtb/compare/v0.0.1...v0.1.0

dxtb - v0.0.1 Latest Release

Published by marvinfriede 4 months ago

Initial release of dxtb.

Package Rankings

Top 35.54% on Pypi.org

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