v0.2.0
DFT-D3 now supports the actinides as well as Francium and Radium.
What's Changed
- Actinides by @FreeSoulIG in #31
- Use same dispersion parameters for reference energies by @marvinfriede in #32
- Update RTD config by @marvinfriede in #33
- Rename doc to docs by @marvinfriede in #34
- Refactoring and better GPU tests by @marvinfriede in #37
- Skip slow calculation of reference C6 by @marvinfriede in #39
- Refactor by @marvinfriede in #41
- Store radii by @marvinfriede in #42
- Fix links by @marvinfriede in #44
- Fix tests by @marvinfriede in #45
- Reduce memory consumption by @marvinfriede in #48
- Fix handling of very large CNs in weights by @marvinfriede in #50
- Test all PyTorch versions >=1.11.0 by @marvinfriede in #51
New Contributors
- @FreeSoulIG made their first contribution in #31
Full Changelog: v0.1.4...v0.2.0