def _getNEB(self, *args, **kwargs):
#this is all that need be changed to get the NEB to run in parallel.
return create_NEB(*args, parallel=True, ncores=self.ncores, **kwargs)
def _getNEB(self, *args, **kwargs):
"""
wrap the actual call to initializing the NEB object so it can be overloaded
"""
return create_NEB(*args, **kwargs)
def createNEB(self, coords1, coords2, **kwargs):
pot = self.get_potential()
NEBparams = self.params.double_ended_connect.local_connect_params.NEBparams.copy()
NEBparams.update(kwargs)
return create_NEB(pot, coords1, coords2, verbose=True, **NEBparams)
def createNEB(self, coords1, coords2, **kwargs):
pot = self.get_potential()
NEBparams = self.params.double_ended_connect.local_connect_params.NEBparams.copy(
)
NEBparams.update(kwargs)
return create_NEB(pot, coords1, coords2, verbose=True, **NEBparams)