def prep_db(self):
"""put scores on each parent"""
db = connect(self.db_name)
rows = db.count() - 1
da = DataConnection(
self.db_name
) # The first row of the database contains the surface/framework w/out the adsorbate.
struct = da.get_all_unrelaxed_candidates()
for i in range(1, rows):
a = struct[i - 1]
da.c.update(
a.info['confid'],
atoms=None, # update the DB with pertinent information
origin='StartingCandidateRelaxed',
raw_score=-a.get_potential_energy(),
relaxed=True)
