DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which refer to as DFTTK (Density Functional Theory Tool Kit). is based on the atomate and integrates our experiences last decades development theoretical methods computational software. It includes task submissions all major operating systems execution high-performance computing environments. The distribution comes with examples phonon density states, heat capacity, entropy, enthalpy, free energy under quasi-harmonic scheme stoichiometric phases Al, Ni, Al3Ni, AlNi, AlNi3, Al3Ni4, Al3Ni5, fcc solution treated using special quasirandom structures compositions AlNi3.