# ---- main
natoms = input('Enter number of atoms: ')
# open database
print 'database file name = storage.sqlite'
if os.path.exists('storage.sqlite'):
db = Database(db="storage.sqlite")
print 'database file exists'
if hasattr(db,'minima'):
print ' number of minima = ', len(db.minima())
if hasattr(db,'ts'):
print ' number of ts = ', len(db.ts() )
print '\n Note that minima and ts will be appended to existing set without testing for duplicates \n'
else:
db = Database(db="storage.sqlite")
# --- Minima
# counter to keep track of added minima
ct=1
minima={}
# for timing
tt = t0 = time.time()
if os.path.exists('extractedmin') and os.path.exists('min.data'):
print 'Loading minima from extractedmin and min.data ..'
