akaitools: A Python package for parsing and analyzing AkaiKKR electronic structure calculations (opens in new tab)

The Korringa-Kohn-Rostoker (KKR) Green's function method is a first-principles electronic structure approach well suited to substitutionally disordered alloys through the Coherent Potential Approximation (CPA). AkaiKKR is a widely used implementation, known for efficient treatment of metallic systems and their magnetic properties. Its output, however, is unstructured plain text with no programmatic interface, leaving data extraction entirely to ...