pyiron.atomistics.job.interactive module

class pyiron.atomistics.job.interactive.GenericInteractive(project, job_name)

Bases: pyiron.atomistics.job.atomistic.AtomisticGenericJob, pyiron.base.job.interactive.InteractiveBase

property current_structure

get_structure(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 :param iteration_step: Step for which the structure is requested :type iteration_step: int

Returns

atomistics.structure.atoms.Atoms object

property initial_structure

interactive_atom_spin_constraints_getter()

interactive_atom_spins_getter()

interactive_cell_organizer()

interactive_cells_getter()

interactive_cells_setter(cell)

interactive_collect()

interactive_computation_time_getter()

interactive_energy_pot_getter()

interactive_energy_tot_getter()

property interactive_enforce_structure_reset

interactive_flush(path='interactive', include_last_step=False)

Parameters

• path –

• include_last_step –

Returns:

interactive_forces_getter()

interactive_index_organizer()

interactive_indices_getter()

interactive_indices_setter(indices)

interactive_initialize_interface()

interactive_magmom_organizer()

interactive_magnetic_forces_getter()

interactive_positions_getter()

interactive_positions_organizer()

interactive_positions_setter(positions)

interactive_pressures_getter()

interactive_spin_constraints_getter()

interactive_spin_constraints_setter(spins)

interactive_spins_getter()

interactive_steps_getter()

interactive_stress_getter()

interactive_structure_setter(structure)

interactive_temperatures_getter()

interactive_time_getter()

interactive_unwrapped_positions_getter()

interactive_volume_getter()

run_if_interactive()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.

species_from_hdf()

property structure

Returns:

class pyiron.atomistics.job.interactive.GenericInteractiveOutput(job)

Bases: pyiron.atomistics.job.atomistic.GenericOutput

property cells

property energy_pot

property energy_tot

property forces

property indices

property positions

property pressures

property steps

property temperature

property time

property unwrapped_positions

property volume

class pyiron.atomistics.job.interactive.InteractiveInterface

Bases: object

get_cell()

get_energy_pot()

get_energy_tot()

get_forces()

get_positions()

get_pressure()

get_temperature()

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)