v0.1.0

DFT-D4 now supports the actinides as well as Francium and Radium.

What's Changed

• Update RTD config by @marvinfriede in #18
• Actinides by @FreeSoulIG in #24
• Refactor and GPU tests by @marvinfriede in #22
• Fix NaNs and add gradient and Hessian tests by @marvinfriede in #25
• Fix Rn parameter by @marvinfriede in #26
• More actinide tests by @marvinfriede in #27
• Major refactor for external libs by @marvinfriede in #30
• Fix README and test by @marvinfriede in #31
• Typing refactor by @marvinfriede in #33
• Fix import pollution warning by @marvinfriede in #34
• Use __all__ by @marvinfriede in #36
• CodeQL workflow by @marvinfriede in #37
• CodeQL fixes by @marvinfriede in #38
• Fix links by @marvinfriede in #39
• Fix reference CN for Ac and Cm by @marvinfriede in #40
• Udpate multicharge API call by @marvinfriede in #41
• Expose CN functions by @marvinfriede in #43
• Fix Ac parameters by @marvinfriede in #44
• Reduce memory consumption by @marvinfriede in #45
• Change License to Apache-2.0 by @marvinfriede in #47
• Fix license text and badges by @marvinfriede in #48
• Test all PyTorch versions >=1.11.0 by @marvinfriede in #49

New Contributors

• @FreeSoulIG made their first contribution in #24

Full Changelog: v0.0.4...v0.1.0