def run_if_interactive(self):
"""
Run the job as Python library and store the result in the HDF5 File.
Returns:
int: job ID
"""
GenericInteractive.run_if_interactive(self)
self.interactive_execute()
self.interactive_collect()
def get_structure(self, iteration_step=-1, wrap_atoms=True):
"""
Gets the structure from a given iteration step of the simulation (MD/ionic relaxation). For static calculations
there is only one ionic iteration step
Args:
iteration_step (int): Step for which the structure is requested
wrap_atoms (bool): True if the atoms are to be wrapped back into the unit cell
Returns:
pyiron.atomistics.structure.atoms.Atoms: The required structure
"""
if (
self.server.run_mode.interactive
or self.server.run_mode.interactive_non_modal
):
structure = GenericInteractive.get_structure(self, iteration_step=iteration_step, wrap_atoms=wrap_atoms)
else:
structure = VaspBase.get_structure(self, iteration_step=iteration_step, wrap_atoms=wrap_atoms)
return structure
def get_structure(self, iteration_step=-1, wrap_atoms=True):
return GenericInteractive.get_structure(self,
iteration_step=iteration_step,
wrap_atoms=wrap_atoms)
def get_structure(self, iteration_step=-1):
return GenericInteractive.get_structure(self, iteration_step=iteration_step)