romerogroup/pyprocar

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Heavyweight plotting tools for ab initio calculations

Domain specific library for electronic structure calculations

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

atomate2 is a library of computational materials science workflows

Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)

Density-functional toolkit

Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.