pyiron_atomistics.interactive.sxextoptint.SxExtOpt

class pyiron_atomistics.interactive.sxextoptint.SxExtOpt(structure, working_directory=None, maxDist=5, ionic_steps=1000, ionic_energy=None, ionic_forces=None, ionic_energy_tolerance=0.001, ionic_force_tolerance=0.01, max_step_length=0.1, soft_mode_damping=1, executable=None)

Bases: InteractiveInterface

__init__(structure, working_directory=None, maxDist=5, ionic_steps=1000, ionic_energy=None, ionic_forces=None, ionic_energy_tolerance=0.001, ionic_force_tolerance=0.01, max_step_length=0.1, soft_mode_damping=1, executable=None)

Methods

__init__(structure[, working_directory, ...])
end()
get_cell()
get_energy_pot()
get_energy_tot()
get_forces()
get_positions()
get_pressure()
get_temperature()
interactive_close()
interactive_is_activated()
run_interactive()
set_cell(cell)
set_energy_pot(energy_pot)
set_energy_tot(energy_tot)
set_forces(forces)
set_positions(positions)
set_pressure(pressure)
set_temperature(temperature)

Attributes

converged