[check_struct_fws] Check if a given structure is in the fireworks db

check_struct_fws.py

from maggma.stores import MongoStore
from pymatgen.analysis.structure_matcher import StructureMatcher, ElementComparator
from pymatgen import Structure
sm = StructureMatcher(comparator=ElementComparator(),
                           primitive_cell=False)
def check_fws( struct_in ):
    js_fw_store = MongoStore("", "",
                  host="",
                  username="",
                  password="",
                  lu_field="last_updated")
    js_fw_store.connect()
    res = js_fw_store.query({ "spec._tasks.1.structure": { "$exists": True }, 
                             'name':'{}-structure optimization'.format(struct_in.composition.reduced_formula)
                            })
    for itr in res:
        struct_db = Structure.from_dict(itr['spec']['_tasks'][1]['structure'])
        if sm.fit(struct_db, struct_in):
            matches += 1
            return True
    else:
        return False