exc!ting
exciting
a full-potential all-electron package implementing linearized augmented planewave methods

Other packages

CELL

This Python package allows building Cluster Expansion models of simple and complex alloys and performing thermodynamical analyses of materials.

ElaStic

This software package allows obtaining full second-order elastic tensors (elastic constants) for all crystal lattice types and third-order elastic-constants for cubic, hexagonal, and rhombohedral crystals.

LayerOptics

This Python tool allows for calculating optical coefficients in layered anisotropic materials.

BRIXS

This code determines resonant inelastic x-ray scattering (RIXS) spectra for solids, starting from Bethe-Salpeter Equation (BSE) calculations in an all-electron many-body framework.