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)[source]

Bases: pyiron.atomistics.job.interactive.InteractiveInterface

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