bbm: Black Box Model bbm/.env: configurations for bbm files - BBM_TPL_FILE: handlebar template for formatting molecule stream - BBM_RUN_FILE: script file for submitting calculation - BBM_SCR_DIR : scratch directory for DFT calculation bbm/submit.sh: - read structure stream from stdin - format it with input.hbs (BBM_TPL_FILE) and prepare input file for VASP (or other engine) calculation - call DFT code - call adaptor (vasp-adaptor etc) to extract results from output file (OUTCAR for vasp) - write energy/forces to stdout in gosh ModelProperties format