parser.print_help()
exit(-1)
infile = args[0]
outfile = infile
# initialize GMIN
GMIN.initialize()
pot = gminpotential.GMINPotential(GMIN)
crystals.GMIN = GMIN
# open the storage class
db_in = Database(db=infile)
if(options.out!=None):
outfile = options.out
db_out = Database(db=outfile)
print("Start to reoptimize minima")
for m in db_in.minima():
print("optimizing minima",m._id,", energy", m.energy)
ret = dmagmin.quenchCrystal(m.coords, pot.getEnergyGradient, tol=options.tol, maxErise=options.maxErise)
print("new energy",ret[1],"(difference %f)"%(ret[1] - m.energy))
print()
if(options.out!=None):
db_out.addMinimum(ret[1], ret[0])
else:
m.energy = ret[1]
m.coords = ret[0]
db_in.session.commit()
if len(args) != 1:
parser.print_help()
exit(-1)
infile = args[0]
outfile = infile
# initialize GMIN
GMIN.initialize()
pot = gminpotential.GMINPotential(GMIN)
crystals.GMIN = GMIN
# open the storage class
db_in = Database(db=infile)
if options.out != None:
outfile = options.out
db_out = Database(db=outfile)
print "Start to reoptimize minima"
for m in db_in.minima():
print "optimizing minima", m._id, ", energy", m.energy
ret = dmagmin.quenchCrystal(m.coords, pot.getEnergyGradient, tol=options.tol, maxErise=options.maxErise)
print "new energy", ret[1], "(difference %f)" % (ret[1] - m.energy)
print
if options.out != None:
db_out.addMinimum(ret[1], ret[0])
else:
m.energy = ret[1]
m.coords = ret[0]
db_in.session.commit()
