Exemplo n.º 1
0
 def parse_out_trajectory(self, _):
     ase_structs = self.stdout_parser.get_trajectory()
     if not ase_structs:
         return None
     structs = [DataFactory('structure')(ase=struct) for struct in ase_structs]
     traj = DataFactory('array.trajectory')()
     traj.set_structurelist(structs)
     return traj