Python parse_name_for_atoms Examples

Example #1

File: aseinterface.py Project: nateharms/hotbit

 def set_atoms(self,atoms):
     """ Initialize the calculator for given atomic system. """
     if self.init==True and atoms.get_chemical_symbols()!=self.el.atoms.get_chemical_symbols():
         raise RuntimeError('Calculator initialized for %s. Create new calculator for %s.'
                            %(self.el.get_name(),mix.parse_name_for_atoms(atoms)))
     else:
         self._initialize(atoms)

Example #2

File: aseinterface.py Project: molguin-qc/hotbit

 def set_atoms(self,atoms):
     """ Initialize the calculator for given atomic system. """
     if self.init==True and atoms.get_chemical_symbols()!=self.el.atoms.get_chemical_symbols():
         raise RuntimeError('Calculator initialized for %s. Create new calculator for %s.'
                            %(self.el.get_name(),mix.parse_name_for_atoms(atoms)))
     else:
         self._initialize(atoms)

Example #3

 def get_name(self):
     """ Get the name of the system, e.g. 'benzene'. Default are symbols, 'H2O' """
     if self.name == None:
         self.name = mix.parse_name_for_atoms(self.atoms)
     return self.name

Example #4

File: elements.py Project: pekkosk/hotbit

 def get_name(self):
     """ Get the name of the system, e.g. 'benzene'. Default are symbols, 'H2O' """
     if self.name == None:
         self.name = mix.parse_name_for_atoms(self.atoms)
     return self.name