abinit/abipy

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.

atomate2 is a library of computational materials science workflows

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

A toolkit for streamlined Quantum Espresso workflows—from input preparation to post-processing.

Statistical Mechanics on Lattices

Heavyweight plotting tools for ab initio calculations

A Python library for electronic structure pre/post-processing

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

A python library for calculating materials properties from the PES