pyiron.atomistics.job.interactive module

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

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

property current_structure
get_structure(iteration_step=-1)[source]

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_cells_getter()[source]
interactive_cells_setter(cell)[source]
interactive_collect()[source]
interactive_energy_pot_getter()[source]
interactive_energy_tot_getter()[source]
property interactive_enforce_structure_reset
interactive_flush(path='interactive', include_last_step=False)[source]
Parameters
  • path

  • include_last_step

Returns:

interactive_forces_getter()[source]
interactive_indices_getter()[source]
interactive_indices_setter(indices)[source]
interactive_initialize_interface()[source]
interactive_magnetic_forces_getter()[source]
interactive_positions_getter()[source]
interactive_positions_setter(positions)[source]
interactive_pressures_getter()[source]
interactive_spin_constraints_getter()[source]
interactive_spin_constraints_setter(spins)[source]
interactive_spins_getter()[source]
interactive_steps_getter()[source]
interactive_stress_getter()[source]
interactive_structure_setter(structure)[source]
interactive_temperatures_getter()[source]
interactive_time_getter()[source]
interactive_unwrapped_positions_getter()[source]
interactive_volume_getter()[source]
run_if_interactive()[source]

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()[source]
property structure

Returns:

class pyiron.atomistics.job.interactive.GenericInteractiveOutput(job)[source]

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[source]

Bases: object

get_cell()[source]
get_energy_pot()[source]
get_energy_tot()[source]
get_forces()[source]
get_positions()[source]
get_pressure()[source]
get_temperature()[source]
run_interactive()[source]
set_cell(cell)[source]
set_energy_pot(energy_pot)[source]
set_energy_tot(energy_tot)[source]
set_forces(forces)[source]
set_positions(positions)[source]
set_pressure(pressure)[source]
set_temperature(temperature)[source]