Python create_NEB Examples

Example #1

File: connect_min_parallel.py Project: wwwtyro/PyGMIN

 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)

Example #2

File: local_connect.py Project: wwwtyro/PyGMIN

 def _getNEB(self, *args, **kwargs):
     """
     wrap the actual call to initializing the NEB object so it can be overloaded
     """
     return create_NEB(*args, **kwargs)

Example #3

File: cluster.py Project: js850/PyGMIN

 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)

Example #4

File: cluster.py Project: yfyh2013/PyGMIN

 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)