This release has the following changes:
- Seamless support for NVIDIA, AMD and Intel GPUs
- Extension of XC functional support: with Hubbard U correction for LDA and GGA functionals (Energy, ionic forces, cell stresses)
- Extension of XC functional support: tau-based meta-GGA (SCAN, R2SCAN) (Energy, ionic forces) (Cell stress is not yet implemented, to be available in 1.3 release)
- Ground-state DFT calculations with net charge.
- Band-structure, density of states, projected density of states standardized output for visualization using PyProcar (https://github.com/romerogroup/pyprocar)
- Advanced SCF preconditioning strategy based on low-rank approximation of the dielectric matrix (https://doi.org/10.1103/PhysRevB.107.125133)
- Mixed-precision algorithm for the DFT eigensolver relying on residual-based Chebyshev filtering (arXiv preprint arXiv:2503.22652)
- Various bug fixes, performance and memory optimisations