.env.example

MP_API_KEY="" # api key for mp_rester client to pull materials/structures from materials project if you plan to use `get_structure_from_id()` function
PSEUDOS_DIR="./pseudos" # psuedopotential directory; defaults to ./pseudos
SAVED_STRUCTURES_DIR="./saved_structures" # saved structured directory; defaults to ./saved_structured
OUTPUT_DIR="./out" # espresso files are generated under ./out/<project_name> as defined by main.py; defaults to ./out
PROJECT_NAME="./MyStructure" # the naming convention is <material>_<functional> e.g. si_pbe, si_hse06. please follow it, since functional is extracted from project_name.