pyiron\_atomistics.vasp.vasp.Vasp ================================= .. currentmodule:: pyiron_atomistics.vasp.vasp .. autoclass:: Vasp :members: :show-inheritance: :inherited-members: .. automethod:: __init__ .. rubric:: Methods .. autosummary:: ~Vasp.__init__ ~Vasp.animate_structure ~Vasp.animate_structures ~Vasp.append_charge_density ~Vasp.append_wave_function ~Vasp.calc_md ~Vasp.calc_minimize ~Vasp.calc_static ~Vasp.check_if_job_exists ~Vasp.check_setup ~Vasp.cleanup ~Vasp.clear_job ~Vasp.collect_errors ~Vasp.collect_logfiles ~Vasp.collect_output ~Vasp.collect_structures ~Vasp.collect_warnings ~Vasp.compress ~Vasp.continue_with_final_structure ~Vasp.continue_with_restart_files ~Vasp.convergence_check ~Vasp.copy ~Vasp.copy_file_to_working_directory ~Vasp.copy_hamiltonian ~Vasp.copy_template ~Vasp.copy_to ~Vasp.create_job ~Vasp.create_pipeline ~Vasp.db_entry ~Vasp.decompress ~Vasp.drop_status_to_aborted ~Vasp.from_dict ~Vasp.from_directory ~Vasp.from_hdf ~Vasp.from_hdf_args ~Vasp.get ~Vasp.get_bader_charges ~Vasp.get_bader_volumes ~Vasp.get_calculate_function ~Vasp.get_charge_density ~Vasp.get_density_of_states ~Vasp.get_eddrmm_handling ~Vasp.get_electronic_structure ~Vasp.get_electrostatic_potential ~Vasp.get_encut ~Vasp.get_final_structure ~Vasp.get_final_structure_from_file ~Vasp.get_from_table ~Vasp.get_icharg_value ~Vasp.get_input_parameter_dict ~Vasp.get_job_id ~Vasp.get_k_mesh_by_cell ~Vasp.get_kpoints ~Vasp.get_magnetic_moments ~Vasp.get_neighbors ~Vasp.get_neighbors_snapshots ~Vasp.get_nelect ~Vasp.get_output_parameter_dict ~Vasp.get_rwigs ~Vasp.get_structure ~Vasp.get_valence_and_total_charge_density ~Vasp.get_workdir_file ~Vasp.gui ~Vasp.inspect ~Vasp.instantiate ~Vasp.interactive_atom_spin_constraints_getter ~Vasp.interactive_atom_spins_getter ~Vasp.interactive_cell_organizer ~Vasp.interactive_cells_getter ~Vasp.interactive_cells_setter ~Vasp.interactive_close ~Vasp.interactive_collect ~Vasp.interactive_computation_time_getter ~Vasp.interactive_energy_pot_getter ~Vasp.interactive_energy_tot_getter ~Vasp.interactive_fetch ~Vasp.interactive_flush ~Vasp.interactive_forces_getter ~Vasp.interactive_index_organizer ~Vasp.interactive_indices_getter ~Vasp.interactive_indices_setter ~Vasp.interactive_initialize_interface ~Vasp.interactive_is_activated ~Vasp.interactive_magmom_organizer ~Vasp.interactive_magnetic_forces_getter ~Vasp.interactive_open ~Vasp.interactive_positions_getter ~Vasp.interactive_positions_organizer ~Vasp.interactive_positions_setter ~Vasp.interactive_prepare ~Vasp.interactive_pressures_getter ~Vasp.interactive_spin_constraints_getter ~Vasp.interactive_spin_constraints_setter ~Vasp.interactive_spins_getter ~Vasp.interactive_steps_getter ~Vasp.interactive_store_in_cache ~Vasp.interactive_stress_getter ~Vasp.interactive_structure_setter ~Vasp.interactive_temperatures_getter ~Vasp.interactive_time_getter ~Vasp.interactive_unwrapped_positions_getter ~Vasp.interactive_volume_getter ~Vasp.is_compressed ~Vasp.is_master_id ~Vasp.is_self_archived ~Vasp.iter_structures ~Vasp.job_file_name ~Vasp.kill ~Vasp.list_all ~Vasp.list_childs ~Vasp.list_files ~Vasp.list_groups ~Vasp.list_nodes ~Vasp.list_potentials ~Vasp.load ~Vasp.map ~Vasp.modify_kpoints ~Vasp.move_to ~Vasp.nbands_convergence_check ~Vasp.refresh_job_status ~Vasp.relocate_hdf5 ~Vasp.remove ~Vasp.remove_and_reset_id ~Vasp.remove_child ~Vasp.rename ~Vasp.reset_job_id ~Vasp.reset_output ~Vasp.restart ~Vasp.restart_for_band_structure_calculations ~Vasp.restart_from_charge_density ~Vasp.restart_from_wave_and_charge ~Vasp.restart_from_wave_functions ~Vasp.run ~Vasp.run_if_interactive ~Vasp.run_if_interactive_non_modal ~Vasp.run_if_modal ~Vasp.run_if_refresh ~Vasp.run_if_scheduler ~Vasp.run_static ~Vasp.run_time_to_db ~Vasp.save ~Vasp.save_output ~Vasp.self_archive ~Vasp.self_unarchive ~Vasp.set_algorithm ~Vasp.set_convergence_precision ~Vasp.set_coulomb_interactions ~Vasp.set_dipole_correction ~Vasp.set_eddrmm_handling ~Vasp.set_electric_field ~Vasp.set_empty_states ~Vasp.set_encut ~Vasp.set_exchange_correlation_functional ~Vasp.set_fft_mesh ~Vasp.set_for_band_structure_calc ~Vasp.set_input_to_read_only ~Vasp.set_kpoints ~Vasp.set_mixing_parameters ~Vasp.set_occupancy_smearing ~Vasp.set_rwigs ~Vasp.set_spin_constraint ~Vasp.show_hdf ~Vasp.signal_intercept ~Vasp.species_from_hdf ~Vasp.stop_calculation ~Vasp.store_structure ~Vasp.suspend ~Vasp.to_dict ~Vasp.to_hdf ~Vasp.to_object ~Vasp.trajectory ~Vasp.transfer_from_remote ~Vasp.transform_structures ~Vasp.update_master ~Vasp.validate_ready_to_run ~Vasp.view_structure ~Vasp.write_input ~Vasp.write_magmoms ~Vasp.write_traj .. rubric:: Attributes .. autosummary:: ~Vasp.calculate_kwargs ~Vasp.child_ids ~Vasp.content ~Vasp.current_structure ~Vasp.database_entry ~Vasp.encut ~Vasp.exchange_correlation_functional ~Vasp.exclude_groups_hdf ~Vasp.exclude_nodes_hdf ~Vasp.executable ~Vasp.executor_type ~Vasp.files ~Vasp.files_to_compress ~Vasp.files_to_remove ~Vasp.fix_spin_constraint ~Vasp.fix_symmetry ~Vasp.id ~Vasp.initial_structure ~Vasp.interactive_enforce_structure_reset ~Vasp.interactive_flush_frequency ~Vasp.interactive_write_frequency ~Vasp.job_id ~Vasp.job_info_str ~Vasp.job_name ~Vasp.job_type ~Vasp.k_mesh_center_shift ~Vasp.k_mesh_spacing ~Vasp.kpoint_mesh ~Vasp.logger ~Vasp.master_id ~Vasp.name ~Vasp.number_of_structures ~Vasp.parent_id ~Vasp.path ~Vasp.plane_wave_cutoff ~Vasp.potential ~Vasp.potential_available ~Vasp.potential_list ~Vasp.potential_view ~Vasp.project ~Vasp.project_hdf5 ~Vasp.publication ~Vasp.queue_id ~Vasp.reduce_kpoint_symmetry ~Vasp.restart_file_dict ~Vasp.restart_file_list ~Vasp.server ~Vasp.sorted_indices ~Vasp.spin_constraints ~Vasp.status ~Vasp.structure ~Vasp.version ~Vasp.working_directory ~Vasp.write_charge_density ~Vasp.write_electrostatic_potential ~Vasp.write_resolved_dos ~Vasp.write_wave_funct ~Vasp.xc