Given the dataset, our create_files.py script reads in several options including information on writing DFT input files, QTAIM parser information, and reaction/molecular options. Users can also specify custom options for executables used in running DFT and/or QTAIM calculations. Folders of input files serve as jobs for a high-throughput manager/runner built to our package. This runner randomly selects folders and checks for pending QTAIM and DFT jobs. Incomplete tasks are performed and the implementation allows for concurrent jobs on high-performance computing resources.