TOAST

TOAST is a Python-based framework for automated high-throughput electronic structure calculations, with libraries for converting CIF files into ab initio input files, generating job scripts, starting jobs, data analysis, and post-processing. Some template files are predefined for some computational environments, job managers, computational parameters, and workflows, which can be used according to the user’s computational environment and goals. Gnuplot, Jmol, VESTA, and Xcrysden are used for visualization. PBS Pro, TORQUE, and GridEngine can be used as job scheduling systems.