Skala version 1.1.0

Updated release of the Skala community version. Note that no changes have been made to the Skala model for the exchange-correlation functional.

What's Changed

• Implements nuclear gradients
• Implements evaluation on GPU via gpu4pyscf

Full Changelog: v1.0.0...v1.1.0

Skala version 1.0.0

Initial version of Skala community version.

• Pytorch module for running Skala
• PySCF implementation with density fitting, second order SCF and geometry optimization support
• ASE calculator with energies, forces and dipole moments
• Azure AI foundry client for performing Skala calculations