def relax(self):
from ase.optimize import LBFGS
cached = sys.__stdout__
try:
optimizer = LBFGS(self.ucf)
optimizer.logfile = None
optimised = optimizer.run(fmax=0.05, steps=100)
except Exception:
optimised = False
self.doc["optimised"] = bool(optimised)
self.doc["positions_abs"] = self.atoms.get_positions().tolist()
self.doc["lattice_cart"] = self.atoms.get_cell().tolist()
self.doc["lattice_abc"] = cart2abc(self.doc["lattice_cart"])
self.doc["positions_frac"] = cart2frac(self.doc["lattice_cart"],
self.doc["positions_abs"])
self.doc["enthalpy_per_atom"] = float(self.calc.results["energy"] /
len(self.doc["atom_types"]))
self.doc["enthalpy"] = float(self.calc.results["energy"])
self.queue.put(self.doc)
sys.stdout = cached
