The high-throughput DFT calculations are handled within PyLada, a modular Python framework to control first-principles calculations, which not only creates the required VASP files and storage folder structure but also interfaces with the job queuing system on parallel processing supercomputing clusters. PyLada offers a variety of useful in-built tools for constructing and manipulating periodic crystal structures, for manipulating functionals and extracting their output, and for checking the results from thousands of calculations simultaneously.

PyLada can be downloaded here: Github

PyLada documentation is available here: Documentation

For questions about PyLada, please contact Vladan.Stevanovic at nrel dot gov or Prashun.Gorai at nrel dot gov