The MAterials Simulation Toolkit (MAST) for atomistic modeling of   defects and diffusion
  The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and management of easily modified and reproducible workflows, where data is stored along with workflow information for data provenance tracking. MAST is open-source and available for download (see PDF for links). 
Tam Mayeshiba, Henry Wu, Thomas Angsten, Amy Kaczmarowski, Zhewen   Song, Glen Jenness, Wei Xie, Dane Morgan
cond-mat.mtrl-sci