pyiron.interactive.sxextoptint module¶

class pyiron.interactive.sxextoptint.Input(input_file_name=None, table_name='input')[source]¶

Bases: pyiron.base.generic.parameters.GenericParameters

class to control the generic input for a Sphinx calculation.

Parameters

input_file_name (str) – name of the input file
table_name (str) – name of the GenericParameters table

load_default()[source]¶: Loads the default file content

class pyiron.interactive.sxextoptint.SxExtOpt(structure, working_directory=None, maxDist=5, ionic_steps=1000, ionic_energy=0.001, ionic_forces=0.01, max_step_length=0.1, soft_mode_damping=1, executable=None, ssa=False)[source]¶

Bases: pyiron.atomistics.job.interactive.InteractiveInterface

property converged¶

end()[source]¶

get_positions()[source]¶

interactive_close()[source]¶

interactive_is_activated()[source]¶

set_forces(forces)[source]¶

class pyiron.interactive.sxextoptint.SxExtOptInteractive(project, job_name)[source]¶

Bases: pyiron.atomistics.job.interactivewrapper.InteractiveWrapper

convergence_check()[source]¶

Validate the convergence of the calculation.

Returns: If the calculation is converged
Return type: (bool)

get_forces()[source]¶

run_static()[source]¶: The run if modal function is called by run to execute the simulation, while waiting for the output. For this we use subprocess.check_output()

set_input_to_read_only()[source]¶: This function enforces read-only mode for the input classes, but it has to be implement in the individual classes.

write_input()[source]¶: Write the input files for the external executable. This method has to be implemented in the individual hamiltonians.

class pyiron.interactive.sxextoptint.SxExtOptOutput(job)[source]¶: Bases: pyiron.atomistics.job.interactivewrapper.ReferenceJobOutput