Skala version 1.0.0

awvwgk released this 09 Oct 18:28

· 61 commits to main since this release

f383b9c

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

Assets 4