def run(self, fmax=0.05, steps=None):
self.fmax = fmax
if steps:
self.max_steps = steps
old_positions = self.atoms.get_positions()
for converged in Dynamics.irun(self):
if (np.linalg.norm(self.atoms.get_positions() - self.start_geo) >
self.trustradius):
print('Trust radius exceeded. Resetting to last position')
self.atoms.set_positions(old_positions)
break
old_positions = self.atoms.get_positions()
return converged
def irun(self, steps=50):
""" Call Dynamics.irun and adjust max_steps """
self.max_steps = steps + self.nsteps
return Dynamics.irun(self)
