The Atomic Simulation Environment (ASE) is a Python library for running DFT calculations through a common interface regardless of the DFT package used. ASE is at the heart of our group and is great for both conventional and high-throughput calculations.
The ASE homepage has many useful tutorials for how to use the program. A few minimal examples are shown below.
The main object in ASE is the Atoms object, which is a representation of a given material that you plan to manipulate or run a DFT calculation on. Given a CIF representation of a material (e.g. MOF5.cif), you can read in the file as an Atoms object as follows: