pyiron\_atomistics.gpaw.gpaw.Gpaw
=================================

.. currentmodule:: pyiron_atomistics.gpaw.gpaw

.. autoclass:: Gpaw
   :members:
   :show-inheritance:
   :inherited-members:

   
   .. automethod:: __init__

   
   .. rubric:: Methods

   .. autosummary::
   
      ~Gpaw.__init__
      ~Gpaw.animate_structure
      ~Gpaw.animate_structures
      ~Gpaw.calc_md
      ~Gpaw.calc_minimize
      ~Gpaw.calc_static
      ~Gpaw.check_if_job_exists
      ~Gpaw.check_setup
      ~Gpaw.clear_job
      ~Gpaw.collect_logfiles
      ~Gpaw.collect_output
      ~Gpaw.collect_structures
      ~Gpaw.compress
      ~Gpaw.continue_with_final_structure
      ~Gpaw.continue_with_restart_files
      ~Gpaw.convergence_check
      ~Gpaw.copy
      ~Gpaw.copy_file_to_working_directory
      ~Gpaw.copy_template
      ~Gpaw.copy_to
      ~Gpaw.create_job
      ~Gpaw.create_pipeline
      ~Gpaw.db_entry
      ~Gpaw.decompress
      ~Gpaw.drop_status_to_aborted
      ~Gpaw.from_dict
      ~Gpaw.from_hdf
      ~Gpaw.from_hdf_args
      ~Gpaw.get
      ~Gpaw.get_bader_charges
      ~Gpaw.get_bader_volumes
      ~Gpaw.get_calculate_function
      ~Gpaw.get_density_of_states
      ~Gpaw.get_electronic_structure
      ~Gpaw.get_encut
      ~Gpaw.get_final_structure
      ~Gpaw.get_from_table
      ~Gpaw.get_input_parameter_dict
      ~Gpaw.get_job_id
      ~Gpaw.get_k_mesh_by_cell
      ~Gpaw.get_kpoints
      ~Gpaw.get_magnetic_moments
      ~Gpaw.get_neighbors
      ~Gpaw.get_neighbors_snapshots
      ~Gpaw.get_output_parameter_dict
      ~Gpaw.get_structure
      ~Gpaw.get_valence_and_total_charge_density
      ~Gpaw.get_workdir_file
      ~Gpaw.gui
      ~Gpaw.inspect
      ~Gpaw.instantiate
      ~Gpaw.interactive_atom_spin_constraints_getter
      ~Gpaw.interactive_atom_spins_getter
      ~Gpaw.interactive_cell_organizer
      ~Gpaw.interactive_cells_getter
      ~Gpaw.interactive_cells_setter
      ~Gpaw.interactive_close
      ~Gpaw.interactive_collect
      ~Gpaw.interactive_computation_time_getter
      ~Gpaw.interactive_energy_pot_getter
      ~Gpaw.interactive_energy_tot_getter
      ~Gpaw.interactive_fetch
      ~Gpaw.interactive_flush
      ~Gpaw.interactive_forces_getter
      ~Gpaw.interactive_index_organizer
      ~Gpaw.interactive_indices_getter
      ~Gpaw.interactive_indices_setter
      ~Gpaw.interactive_initialize_interface
      ~Gpaw.interactive_is_activated
      ~Gpaw.interactive_magmom_organizer
      ~Gpaw.interactive_magnetic_forces_getter
      ~Gpaw.interactive_open
      ~Gpaw.interactive_positions_getter
      ~Gpaw.interactive_positions_organizer
      ~Gpaw.interactive_positions_setter
      ~Gpaw.interactive_pressures_getter
      ~Gpaw.interactive_spin_constraints_getter
      ~Gpaw.interactive_spin_constraints_setter
      ~Gpaw.interactive_spins_getter
      ~Gpaw.interactive_steps_getter
      ~Gpaw.interactive_store_in_cache
      ~Gpaw.interactive_stress_getter
      ~Gpaw.interactive_structure_setter
      ~Gpaw.interactive_temperatures_getter
      ~Gpaw.interactive_time_getter
      ~Gpaw.interactive_unwrapped_positions_getter
      ~Gpaw.interactive_volume_getter
      ~Gpaw.is_compressed
      ~Gpaw.is_master_id
      ~Gpaw.is_self_archived
      ~Gpaw.iter_structures
      ~Gpaw.job_file_name
      ~Gpaw.kill
      ~Gpaw.list_all
      ~Gpaw.list_childs
      ~Gpaw.list_files
      ~Gpaw.list_groups
      ~Gpaw.list_nodes
      ~Gpaw.load
      ~Gpaw.map
      ~Gpaw.modify_kpoints
      ~Gpaw.move_to
      ~Gpaw.nbands_convergence_check
      ~Gpaw.refresh_job_status
      ~Gpaw.relocate_hdf5
      ~Gpaw.remove
      ~Gpaw.remove_and_reset_id
      ~Gpaw.remove_child
      ~Gpaw.rename
      ~Gpaw.reset_job_id
      ~Gpaw.restart
      ~Gpaw.restart_for_band_structure_calculations
      ~Gpaw.run
      ~Gpaw.run_if_interactive
      ~Gpaw.run_if_interactive_non_modal
      ~Gpaw.run_if_modal
      ~Gpaw.run_if_refresh
      ~Gpaw.run_if_scheduler
      ~Gpaw.run_static
      ~Gpaw.run_time_to_db
      ~Gpaw.save
      ~Gpaw.save_output
      ~Gpaw.self_archive
      ~Gpaw.self_unarchive
      ~Gpaw.set_calculator
      ~Gpaw.set_empty_states
      ~Gpaw.set_encut
      ~Gpaw.set_exchange_correlation_functional
      ~Gpaw.set_input_to_read_only
      ~Gpaw.set_kpoints
      ~Gpaw.set_mixing_parameters
      ~Gpaw.show_hdf
      ~Gpaw.signal_intercept
      ~Gpaw.species_from_hdf
      ~Gpaw.store_structure
      ~Gpaw.suspend
      ~Gpaw.to_dict
      ~Gpaw.to_hdf
      ~Gpaw.to_object
      ~Gpaw.trajectory
      ~Gpaw.transfer_from_remote
      ~Gpaw.transform_structures
      ~Gpaw.update_master
      ~Gpaw.validate_ready_to_run
      ~Gpaw.view_structure
      ~Gpaw.write_input
      ~Gpaw.write_traj
   
   

   
   
   .. rubric:: Attributes

   .. autosummary::
   
      ~Gpaw.calculate_kwargs
      ~Gpaw.child_ids
      ~Gpaw.content
      ~Gpaw.current_structure
      ~Gpaw.database_entry
      ~Gpaw.encut
      ~Gpaw.exchange_correlation_functional
      ~Gpaw.exclude_groups_hdf
      ~Gpaw.exclude_nodes_hdf
      ~Gpaw.executable
      ~Gpaw.executor_type
      ~Gpaw.files
      ~Gpaw.files_to_compress
      ~Gpaw.files_to_remove
      ~Gpaw.fix_spin_constraint
      ~Gpaw.fix_symmetry
      ~Gpaw.id
      ~Gpaw.initial_structure
      ~Gpaw.interactive_enforce_structure_reset
      ~Gpaw.interactive_flush_frequency
      ~Gpaw.interactive_write_frequency
      ~Gpaw.job_id
      ~Gpaw.job_info_str
      ~Gpaw.job_name
      ~Gpaw.job_type
      ~Gpaw.k_mesh_center_shift
      ~Gpaw.k_mesh_spacing
      ~Gpaw.kpoint_mesh
      ~Gpaw.logger
      ~Gpaw.master_id
      ~Gpaw.name
      ~Gpaw.number_of_structures
      ~Gpaw.parent_id
      ~Gpaw.path
      ~Gpaw.plane_wave_cutoff
      ~Gpaw.project
      ~Gpaw.project_hdf5
      ~Gpaw.queue_id
      ~Gpaw.reduce_kpoint_symmetry
      ~Gpaw.restart_file_dict
      ~Gpaw.restart_file_list
      ~Gpaw.server
      ~Gpaw.spin_constraints
      ~Gpaw.status
      ~Gpaw.structure
      ~Gpaw.version
      ~Gpaw.working_directory
      ~Gpaw.xc