Simulation parser mapping report

This report is generated with create_mapping_table by comparing the quantities declared in the simulation file parsers with the source paths used by their archive mappers.

The report is a snapshot of the mapper configuration. To inspect another file parser, call create_mapping_table(file_parser, archive_parser) from nomad_simulation_parsers.parsers.utils.general and serialize the returned rows as Markdown or another table format.

Optional manual corrections can be supplied with nomad-sim-parser mapping-report --override <file.yaml>; see docs/reference/parser_mapping_report_overrides.yaml for the format.

ABINIT / OUT

Summary: 20 mapped, 90 unmapped quantities (18.18% coverage).

File-parser quantity	Status	Archive mapper source
program_version	Mapped	program_version
x_abinit_parallel_compilation	Unmapped	—
program_compilation_host	Unmapped	—
x_abinit_start_date	Mapped	x_abinit_start_date
x_abinit_start_time	Mapped	x_abinit_start_time
x_abinit_input_file	Unmapped	—
x_abinit_output_file	Unmapped	—
x_abinit_input_files_root	Unmapped	—
x_abinit_output_files_root	Unmapped	—
x_abinit_total_cpu_time	Unmapped	—
x_abinit_total_wallclock_time	Unmapped	—
run_clean_end	Unmapped	—
input_variables	Unmapped	—
input_variables.key_value	Unmapped	—
dataset	Mapped	dataset.x_abinit_vprim
dataset.x_abinit_dataset_number	Unmapped	—
dataset.x_abinit_var_ixc	Unmapped	—
dataset.x_abinit_vprim	Mapped	dataset.x_abinit_vprim
dataset.x_abinit_unit_cell_volume	Unmapped	—
dataset.self_consistent	Mapped	get_outputs(self_consistent)
dataset.self_consistent.energy_total_scf_iteration	Mapped	get_outputs(energy_total_scf_iteration)
dataset.self_consistent.convergence	Unmapped	—
dataset.relaxation	Mapped	get_outputs(relaxation) get_systems(relaxation)
dataset.relaxation.stress_tensor	Unmapped	—
dataset.relaxation.self_consistent	Mapped	get_outputs(self_consistent)
dataset.relaxation.self_consistent.energy_total_scf_iteration	Mapped	get_outputs(energy_total_scf_iteration)
dataset.relaxation.self_consistent.convergence	Unmapped	—
dataset.relaxation.cartesian_coordinates	Mapped	cartesian_coordinates
dataset.relaxation.cartesian_forces	Mapped	cartesian_forces
dataset.relaxation.energy_total	Mapped	energy_total
dataset.results	Mapped	get_outputs(results)
dataset.results.cartesian_coordinates	Mapped	cartesian_coordinates
dataset.results.cartesian_forces	Mapped	cartesian_forces
dataset.results.x_abinit_eig_filename	Unmapped	—
dataset.results.fermi_energy	Unmapped	—
dataset.results.x_abinit_magnetisation	Unmapped	—
dataset.results.eigenvalues	Mapped	eigenvalues
dataset.results.occupation_numbers	Mapped	occupation_numbers
dataset.results.energy_total	Mapped	energy_total
dataset.results.stress_tensor	Unmapped	—
dataset.results.energy_kinetic_electronic	Unmapped	—
dataset.results.energy_electrostatic	Unmapped	—
dataset.results.energy_XC	Unmapped	—
dataset.results.ewald	Unmapped	—
dataset.results.psp_core	Unmapped	—
dataset.results.psp_local	Unmapped	—
dataset.results.psp_nonlocal	Unmapped	—
dataset.results.internal	Unmapped	—
dataset.results.energy_correction_entropy	Unmapped	—
dataset.results.energy_total	Mapped	energy_total
dataset.results.energy_sum_eigenvalues	Unmapped	—
screening_dataset	Unmapped	—
screening_dataset.precision_algorithm	Unmapped	—
screening_dataset.kmesh	Unmapped	—
screening_dataset.kmesh.n_mesh	Unmapped	—
screening_dataset.kmesh.mesh	Unmapped	—
screening_dataset.qmesh	Unmapped	—
screening_dataset.qmesh.n_mesh	Unmapped	—
screening_dataset.qmesh.mesh	Unmapped	—
screening_dataset.fftmesh	Unmapped	—
screening_dataset.n_fftmesh	Unmapped	—
screening_dataset.symm_screening	Unmapped	—
screening_dataset.max_band_occ	Unmapped	—
screening_dataset.n_bands_per_proc	Unmapped	—
screening_dataset.n_bands_per_node	Unmapped	—
screening_dataset.n_electrons	Unmapped	—
screening_dataset.wigner_seitz_radius	Unmapped	—
screening_dataset.omega_plasma	Unmapped	—
screening_dataset.frequencies	Unmapped	—
screening_dataset.frequencies.values	Unmapped	—
screening_dataset.static_diel_const	Unmapped	—
screening_dataset.static_diel_const_nofields	Unmapped	—
screening_dataset.chi_q	Unmapped	—
screening_dataset.chi_q.q_point	Unmapped	—
screening_dataset.chi_q.av_fulfillment	Unmapped	—
gw_dataset	Unmapped	—
gw_dataset.precision_algorithm	Unmapped	—
gw_dataset.kmesh	Unmapped	—
gw_dataset.kmesh.n_mesh	Unmapped	—
gw_dataset.kmesh.mesh	Unmapped	—
gw_dataset.qmesh	Unmapped	—
gw_dataset.qmesh.n_mesh	Unmapped	—
gw_dataset.qmesh.mesh	Unmapped	—
gw_dataset.fftmesh	Unmapped	—
gw_dataset.n_fftmesh	Unmapped	—
gw_dataset.symm_screening	Unmapped	—
gw_dataset.max_band_occ	Unmapped	—
gw_dataset.n_bands_per_proc	Unmapped	—
gw_dataset.n_bands_per_node	Unmapped	—
gw_dataset.n_electrons	Unmapped	—
gw_dataset.wigner_seitz_radius	Unmapped	—
gw_dataset.omega_plasma	Unmapped	—
gw_dataset.ks_band_gaps	Unmapped	—
gw_dataset.ks_band_gaps.min_direct_gap	Unmapped	—
gw_dataset.ks_band_gaps.fundamental_gap	Unmapped	—
gw_dataset.ks_band_gaps.k_top_valence_band	Unmapped	—
gw_dataset.ks_band_gaps.k_bottom_conduction_band	Unmapped	—
gw_dataset.sigma_parameters	Unmapped	—
gw_dataset.sigma_parameters.model	Unmapped	—
gw_dataset.sigma_parameters.params	Unmapped	—
gw_dataset.sigma_parameters.freq_step	Unmapped	—
gw_dataset.sigma_parameters.max_omega_sigma	Unmapped	—
gw_dataset.sigma_parameters.zcut_avoid	Unmapped	—
gw_dataset.epsilon_inv	Unmapped	—
gw_dataset.epsilon_inv.dimensions	Unmapped	—
gw_dataset.epsilon_inv.params	Unmapped	—
gw_dataset.self_energy_ee	Unmapped	—
gw_dataset.self_energy_ee.kpoint	Unmapped	—
gw_dataset.self_energy_ee.params	Unmapped	—
gw_dataset.self_energy_ee.data	Unmapped	—

AMS / OUT

Summary: 303 mapped, 216 unmapped quantities (58.38% coverage).

File-parser quantity	Status	Archive mapper source
program_version	Mapped	program_version
time_start	Unmapped	—
single_point	Mapped	single_point single_point.band_gap single_point.code_specific_quantities single_point.delta_energies_total single_point.eigenvalues single_point.energies single_point.energies.value single_point.forces single_point.forces.value single_point.labels_positions single_point.total_dos single_point.total_dos.energies single_point.total_dos.spin_channel single_point.total_dos.value single_point.value
single_point.labels_positions	Mapped	single_point single_point.labels_positions
single_point.lattice_vectors	Mapped	single_point get_periodic_boundary_conditions(lattice_vectors)
single_point.band_engine_input	Mapped	single_point
single_point.band_engine_input.basis	Mapped	single_point
single_point.model_parameters	Mapped	single_point
single_point.model_parameters.dft_potential	Mapped	single_point
single_point.model_parameters.dft_potential.LDA	Mapped	single_point
single_point.model_parameters.dft_potential.GGA	Mapped	single_point
single_point.model_parameters.dft_potential.MGGA	Mapped	single_point
single_point.model_parameters.spin	Mapped	single_point
single_point.model_parameters.relativistic_corrections	Mapped	single_point
single_point.model_parameters.x_ams_nuclear_charge_density_model	Mapped	single_point
single_point.confinement	Mapped	single_point
single_point.confinement.x_ams_basis_functions_confinement_radius	Mapped	single_point
single_point.confinement.x_ams_basis_functions_confinement_width	Mapped	single_point
single_point.radial_functions	Mapped	single_point
single_point.radial_functions.x_ams_radial_points	Mapped	single_point
single_point.radial_functions.label	Mapped	single_point
single_point.radial_functions.x_ams_nuclear_charge	Mapped	single_point
single_point.radial_functions.n_valence_electrons	Mapped	single_point
single_point.radial_functions.charge	Mapped	single_point
single_point.radial_functions.orbital_parameters	Mapped	single_point
single_point.radial_functions.x_ams_energy_sum_eigenvalues	Mapped	single_point
single_point.radial_functions.x_ams_energy_total_lda	Mapped	single_point
single_point.radial_functions.x_ams_energy_kinetic	Mapped	single_point
single_point.radial_functions.x_ams_energy_classical_electron_electron_repulsion	Mapped	single_point
single_point.radial_functions.x_ams_energy_electron_nucleus_repulsion	Mapped	single_point
single_point.radial_functions.x_ams_n_radial_valence_orbitals	Mapped	single_point
single_point.radial_functions.x_ams_n_radial_core_orbitals	Mapped	single_point
single_point.radial_functions.x_ams_n_radial_fit_functions	Mapped	single_point
single_point.ranges_atomic_orbitals	Mapped	single_point
single_point.ranges_atomic_orbitals.type	Mapped	single_point
single_point.ranges_atomic_orbitals.cutoff	Mapped	single_point
single_point.x_ams_run_config	Mapped	single_point
single_point.k_space_sampling	Mapped	single_point
single_point.k_space_sampling.x_ams_general_integration_parameter	Mapped	single_point
single_point.k_space_sampling.x_ams_bz_volume_total	Mapped	single_point
single_point.k_space_sampling.x_ams_bz_volume_irreducible	Mapped	single_point
single_point.k_space_sampling.x_ams_bz_volume_numerical_integration	Mapped	single_point
single_point.k_space_sampling.n_points	Mapped	single_point
single_point.k_space_sampling.x_ams_n_points_unique	Mapped	single_point
single_point.k_space_sampling.x_ams_n_simplices	Mapped	single_point
single_point.k_space_sampling.x_ams_n_points_per_simplex	Mapped	single_point
single_point.k_space_sampling.points	Mapped	single_point
single_point.scf_options	Mapped	single_point get_scf_steps(scf_options)
single_point.scf_options.x_ams_diis_settings_dirac	Mapped	single_point
single_point.scf_options.x_ams_diis_settings_scf	Mapped	single_point
single_point.scf_options.x_ams_growth_factor	Mapped	single_point
single_point.scf_options.x_ams_shrink_factor	Mapped	single_point
single_point.scf_options.x_ams_mix	Mapped	single_point
single_point.scf_options.x_ams_degenerate	Mapped	single_point
single_point.scf_options.x_ams_edegen	Mapped	single_point
single_point.scf_options.x_ams_scfrtx	Mapped	single_point
single_point.scf_options.x_ams_convrg	Mapped	single_point get_scf_steps(x_ams_convrg)
single_point.scf_options.x_ams_ncyclx	Mapped	single_point get_scf_steps(x_ams_ncyclx)
single_point.scf_options.x_ams_vsplit	Mapped	single_point
single_point.x_ams_dftb_resources_dir	Mapped	single_point
single_point.x_ams_scc_convergence_enabled	Mapped	single_point
single_point.x_ams_max_scc_cycles	Mapped	single_point
single_point.x_ams_scc_charge_convergence	Mapped	single_point
single_point.x_ams_scc_charge_mixing	Mapped	single_point
single_point.x_ams_diis_max_dimension	Mapped	single_point
single_point.x_ams_diis_max_coeff	Mapped	single_point
single_point.x_ams_adaptive_scc_charge_mixing	Mapped	single_point
single_point.x_ams_adaptive_scc_mixing_strategy	Mapped	single_point
single_point.x_ams_spin_polarization	Mapped	single_point
single_point.x_ams_orbital_dependent_scc	Mapped	single_point
single_point.x_ams_orbital_fill_strategy	Mapped	single_point
single_point.x_ams_fermi_temperature	Mapped	single_point
single_point.x_ams_use_symmetry	Mapped	single_point
single_point.x_ams_radial_function_extrapolation_method	Mapped	single_point
single_point.x_ams_grimme_d3_dispersion_correction	Mapped	single_point
single_point.x_ams_other_parameters	Mapped	single_point
single_point.x_ams_assume_insulator	Mapped	single_point
single_point.x_ams_ewald_tolerance	Mapped	single_point
single_point.x_ams_ewald_range_factor	Mapped	single_point
single_point.x_ams_bzstruct_config	Mapped	single_point
single_point.total_charge	Mapped	single_point
single_point.atomic_charges	Mapped	single_point
single_point.fermi_energy	Mapped	single_point
single_point.energies	Mapped	single_point single_point.energies single_point.energies.value get_eigenvalues(energies)
single_point.energies.electronic_kinetic	Mapped	single_point single_point.energies
single_point.energies.xc	Mapped	single_point single_point.energies
single_point.energies.electrostatic	Mapped	single_point single_point.energies
single_point.energies.x_ams_v_atomic_def	Mapped	single_point single_point.energies
single_point.energies.x_ams_v_def_def	Mapped	single_point single_point.energies
single_point.energies.x_ams_dispersion	Mapped	single_point single_point.energies
single_point.energies.total	Mapped	single_point single_point.energies
single_point.energies.x_ams_fit_error_correction	Mapped	single_point single_point.energies
single_point.energies	Mapped	single_point single_point.energies single_point.energies.value get_eigenvalues(energies)
single_point.energies.total	Mapped	single_point single_point.energies
single_point.energies.electronic	Mapped	single_point single_point.energies
single_point.energies.electrostatic	Mapped	single_point single_point.energies
single_point.energies.nuclear_repulsion	Mapped	single_point single_point.energies
single_point.energies.x_ams_dispersion	Mapped	single_point single_point.energies
single_point.forces	Mapped	single_point single_point.forces single_point.forces.value
single_point.forces.p_matrix	Mapped	single_point single_point.forces
single_point.forces.electronic_kinetic	Mapped	single_point single_point.forces
single_point.forces.xc	Mapped	single_point single_point.forces
single_point.forces.electrostatic	Mapped	single_point single_point.forces
single_point.forces.pair_interactions	Mapped	single_point single_point.forces
single_point.forces.dispersion	Mapped	single_point single_point.forces
single_point.forces.total	Mapped	single_point single_point.forces
single_point.forces	Mapped	single_point single_point.forces single_point.forces.value
single_point.forces.total	Mapped	single_point single_point.forces
single_point.forces.electronic	Mapped	single_point single_point.forces
single_point.forces.electrostatic	Mapped	single_point single_point.forces
single_point.forces.nuclear_repulsion	Mapped	single_point single_point.forces
single_point.forces.dispersion	Mapped	single_point single_point.forces
single_point.energy_total	Mapped	energy_total single_point
single_point.energy_total	Mapped	energy_total single_point
single_point.forces_total	Mapped	forces_total single_point
single_point.self_consistency	Mapped	single_point get_scf_steps(self_consistency)
single_point.self_consistency.energy_change	Mapped	single_point get_scf_steps(energy_change)
single_point.total_dos	Mapped	single_point single_point.total_dos single_point.total_dos.energies single_point.total_dos.spin_channel single_point.total_dos.value
single_point.total_dos.nspin_ne	Mapped	single_point single_point.total_dos
single_point.total_dos.dos	Mapped	single_point single_point.total_dos get_dos(dos)
single_point.mulliken_populations	Mapped	single_point
single_point.mulliken_populations.orbital	Mapped	single_point
single_point.mulliken_populations.atom	Mapped	single_point
single_point.mulliken_populations	Mapped	single_point
single_point.mulliken_populations.atom	Mapped	single_point
single_point.mulliken_populations.total	Mapped	single_point
single_point.atom_charge_analysis	Mapped	single_point
single_point.atom_charge_analysis.spin	Mapped	single_point
single_point.atom_charge_analysis.methods	Mapped	single_point
single_point.atom_charge_analysis.atom_charges	Mapped	single_point
single_point.atom_charge_analysis.total	Mapped	single_point
single_point.dipole_moment	Mapped	single_point
single_point.band_energy_ranges	Mapped	band_energy_ranges single_point
single_point.band_gap_info	Mapped	band_gap_info single_point
single_point.band_gap_info.x_ams_n_valence_electrons	Mapped	single_point
single_point.band_gap_info.x_ams_valence_band_index	Mapped	single_point
single_point.band_gap_info.x_ams_valence_band_spin_index	Mapped	single_point
single_point.band_gap_info.x_ams_conduction_band_index	Mapped	single_point
single_point.band_gap_info.x_ams_conduction_band_spin_index	Mapped	single_point
single_point.band_gap_info.energy_highest_occupied	Mapped	single_point get_band_gaps(energy_highest_occupied)
single_point.band_gap_info.energy_lowest_unoccupied	Mapped	single_point get_band_gaps(energy_lowest_unoccupied)
single_point.band_gap_info.value	Mapped	single_point get_band_gaps(value)
geometry_optimization	Mapped	geometry_optimization.step geometry_optimization.step molecular_dynamics.step single_point geometry_optimization.step molecular_dynamics.step single_point.labels_positions geometry_optimization.step molecular_dynamics.step single_point.band_gap band_gap_info band_energy_ranges.spin_channel geometry_optimization.step molecular_dynamics.step single_point.band_gap band_gap_info band_energy_ranges.value geometry_optimization.step molecular_dynamics.step single_point.code_specific_quantities geometry_optimization.step molecular_dynamics.step single_point.delta_energies_total geometry_optimization.step molecular_dynamics.step single_point.eigenvalues band_energy_ranges.eigenvalues geometry_optimization.step molecular_dynamics.step single_point.eigenvalues band_energy_ranges.occupations geometry_optimization.step molecular_dynamics.step single_point.energies.value energy_total geometry_optimization.step molecular_dynamics.step single_point.forces.value forces_total geometry_optimization.step molecular_dynamics.step single_point.total_dos.energies geometry_optimization.step molecular_dynamics.step single_point.total_dos.spin_channel geometry_optimization.step molecular_dynamics.step single_point.total_dos.value geometry_optimization.step molecular_dynamics.step single_point.value energy_total geometry_optimization.step molecular_dynamics.step single_point.value forces_total
geometry_optimization.labels_positions	Unmapped	—
geometry_optimization.lattice_vectors	Mapped	get_periodic_boundary_conditions(lattice_vectors)
geometry_optimization.band_engine_input	Unmapped	—
geometry_optimization.band_engine_input.basis	Unmapped	—
geometry_optimization.model_parameters	Unmapped	—
geometry_optimization.model_parameters.dft_potential	Unmapped	—
geometry_optimization.model_parameters.dft_potential.LDA	Unmapped	—
geometry_optimization.model_parameters.dft_potential.GGA	Unmapped	—
geometry_optimization.model_parameters.dft_potential.MGGA	Unmapped	—
geometry_optimization.model_parameters.spin	Unmapped	—
geometry_optimization.model_parameters.relativistic_corrections	Unmapped	—
geometry_optimization.model_parameters.x_ams_nuclear_charge_density_model	Unmapped	—
geometry_optimization.confinement	Unmapped	—
geometry_optimization.confinement.x_ams_basis_functions_confinement_radius	Unmapped	—
geometry_optimization.confinement.x_ams_basis_functions_confinement_width	Unmapped	—
geometry_optimization.radial_functions	Unmapped	—
geometry_optimization.radial_functions.x_ams_radial_points	Unmapped	—
geometry_optimization.radial_functions.label	Unmapped	—
geometry_optimization.radial_functions.x_ams_nuclear_charge	Unmapped	—
geometry_optimization.radial_functions.n_valence_electrons	Unmapped	—
geometry_optimization.radial_functions.charge	Unmapped	—
geometry_optimization.radial_functions.orbital_parameters	Unmapped	—
geometry_optimization.radial_functions.x_ams_energy_sum_eigenvalues	Unmapped	—
geometry_optimization.radial_functions.x_ams_energy_total_lda	Unmapped	—
geometry_optimization.radial_functions.x_ams_energy_kinetic	Unmapped	—
geometry_optimization.radial_functions.x_ams_energy_classical_electron_electron_repulsion	Unmapped	—
geometry_optimization.radial_functions.x_ams_energy_electron_nucleus_repulsion	Unmapped	—
geometry_optimization.radial_functions.x_ams_n_radial_valence_orbitals	Unmapped	—
geometry_optimization.radial_functions.x_ams_n_radial_core_orbitals	Unmapped	—
geometry_optimization.radial_functions.x_ams_n_radial_fit_functions	Unmapped	—
geometry_optimization.ranges_atomic_orbitals	Unmapped	—
geometry_optimization.ranges_atomic_orbitals.type	Unmapped	—
geometry_optimization.ranges_atomic_orbitals.cutoff	Unmapped	—
geometry_optimization.x_ams_run_config	Unmapped	—
geometry_optimization.k_space_sampling	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_general_integration_parameter	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_bz_volume_total	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_bz_volume_irreducible	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_bz_volume_numerical_integration	Unmapped	—
geometry_optimization.k_space_sampling.n_points	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_n_points_unique	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_n_simplices	Unmapped	—
geometry_optimization.k_space_sampling.x_ams_n_points_per_simplex	Unmapped	—
geometry_optimization.k_space_sampling.points	Unmapped	—
geometry_optimization.scf_options	Mapped	get_scf_steps(scf_options)
geometry_optimization.scf_options.x_ams_diis_settings_dirac	Unmapped	—
geometry_optimization.scf_options.x_ams_diis_settings_scf	Unmapped	—
geometry_optimization.scf_options.x_ams_growth_factor	Unmapped	—
geometry_optimization.scf_options.x_ams_shrink_factor	Unmapped	—
geometry_optimization.scf_options.x_ams_mix	Unmapped	—
geometry_optimization.scf_options.x_ams_degenerate	Unmapped	—
geometry_optimization.scf_options.x_ams_edegen	Unmapped	—
geometry_optimization.scf_options.x_ams_scfrtx	Unmapped	—
geometry_optimization.scf_options.x_ams_convrg	Mapped	get_scf_steps(x_ams_convrg)
geometry_optimization.scf_options.x_ams_ncyclx	Mapped	get_scf_steps(x_ams_ncyclx)
geometry_optimization.scf_options.x_ams_vsplit	Unmapped	—
geometry_optimization.x_ams_dftb_resources_dir	Unmapped	—
geometry_optimization.x_ams_scc_convergence_enabled	Unmapped	—
geometry_optimization.x_ams_max_scc_cycles	Unmapped	—
geometry_optimization.x_ams_scc_charge_convergence	Unmapped	—
geometry_optimization.x_ams_scc_charge_mixing	Unmapped	—
geometry_optimization.x_ams_diis_max_dimension	Unmapped	—
geometry_optimization.x_ams_diis_max_coeff	Unmapped	—
geometry_optimization.x_ams_adaptive_scc_charge_mixing	Unmapped	—
geometry_optimization.x_ams_adaptive_scc_mixing_strategy	Unmapped	—
geometry_optimization.x_ams_spin_polarization	Unmapped	—
geometry_optimization.x_ams_orbital_dependent_scc	Unmapped	—
geometry_optimization.x_ams_orbital_fill_strategy	Unmapped	—
geometry_optimization.x_ams_fermi_temperature	Unmapped	—
geometry_optimization.x_ams_use_symmetry	Unmapped	—
geometry_optimization.x_ams_radial_function_extrapolation_method	Unmapped	—
geometry_optimization.x_ams_grimme_d3_dispersion_correction	Unmapped	—
geometry_optimization.x_ams_other_parameters	Unmapped	—
geometry_optimization.x_ams_assume_insulator	Unmapped	—
geometry_optimization.x_ams_ewald_tolerance	Unmapped	—
geometry_optimization.x_ams_ewald_range_factor	Unmapped	—
geometry_optimization.x_ams_bzstruct_config	Unmapped	—
geometry_optimization.step	Mapped	geometry_optimization.step
geometry_optimization.step.labels_positions	Mapped	geometry_optimization.step
geometry_optimization.step.lattice_vectors	Mapped	geometry_optimization.step get_periodic_boundary_conditions(lattice_vectors)
geometry_optimization.step.band_engine_input	Mapped	geometry_optimization.step
geometry_optimization.step.band_engine_input.basis	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.dft_potential	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.dft_potential.LDA	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.dft_potential.GGA	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.dft_potential.MGGA	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.spin	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.relativistic_corrections	Mapped	geometry_optimization.step
geometry_optimization.step.model_parameters.x_ams_nuclear_charge_density_model	Mapped	geometry_optimization.step
geometry_optimization.step.confinement	Mapped	geometry_optimization.step
geometry_optimization.step.confinement.x_ams_basis_functions_confinement_radius	Mapped	geometry_optimization.step
geometry_optimization.step.confinement.x_ams_basis_functions_confinement_width	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_radial_points	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.label	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_nuclear_charge	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.n_valence_electrons	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.charge	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.orbital_parameters	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_energy_sum_eigenvalues	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_energy_total_lda	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_energy_kinetic	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_energy_classical_electron_electron_repulsion	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_energy_electron_nucleus_repulsion	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_n_radial_valence_orbitals	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_n_radial_core_orbitals	Mapped	geometry_optimization.step
geometry_optimization.step.radial_functions.x_ams_n_radial_fit_functions	Mapped	geometry_optimization.step
geometry_optimization.step.ranges_atomic_orbitals	Mapped	geometry_optimization.step
geometry_optimization.step.ranges_atomic_orbitals.type	Mapped	geometry_optimization.step
geometry_optimization.step.ranges_atomic_orbitals.cutoff	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_run_config	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_general_integration_parameter	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_bz_volume_total	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_bz_volume_irreducible	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_bz_volume_numerical_integration	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.n_points	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_n_points_unique	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_n_simplices	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.x_ams_n_points_per_simplex	Mapped	geometry_optimization.step
geometry_optimization.step.k_space_sampling.points	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options	Mapped	geometry_optimization.step get_scf_steps(scf_options)
geometry_optimization.step.scf_options.x_ams_diis_settings_dirac	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_diis_settings_scf	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_growth_factor	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_shrink_factor	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_mix	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_degenerate	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_edegen	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_scfrtx	Mapped	geometry_optimization.step
geometry_optimization.step.scf_options.x_ams_convrg	Mapped	geometry_optimization.step get_scf_steps(x_ams_convrg)
geometry_optimization.step.scf_options.x_ams_ncyclx	Mapped	geometry_optimization.step get_scf_steps(x_ams_ncyclx)
geometry_optimization.step.scf_options.x_ams_vsplit	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_dftb_resources_dir	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_scc_convergence_enabled	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_max_scc_cycles	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_scc_charge_convergence	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_scc_charge_mixing	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_diis_max_dimension	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_diis_max_coeff	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_adaptive_scc_charge_mixing	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_adaptive_scc_mixing_strategy	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_spin_polarization	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_orbital_dependent_scc	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_orbital_fill_strategy	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_fermi_temperature	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_use_symmetry	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_radial_function_extrapolation_method	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_grimme_d3_dispersion_correction	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_other_parameters	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_assume_insulator	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_ewald_tolerance	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_ewald_range_factor	Mapped	geometry_optimization.step
geometry_optimization.step.x_ams_bzstruct_config	Mapped	geometry_optimization.step
geometry_optimization.step.total_charge	Mapped	geometry_optimization.step
geometry_optimization.step.atomic_charges	Mapped	geometry_optimization.step
geometry_optimization.step.fermi_energy	Mapped	geometry_optimization.step
geometry_optimization.step.energies	Mapped	geometry_optimization.step get_eigenvalues(energies)
geometry_optimization.step.energies.electronic_kinetic	Mapped	geometry_optimization.step
geometry_optimization.step.energies.xc	Mapped	geometry_optimization.step
geometry_optimization.step.energies.electrostatic	Mapped	geometry_optimization.step
geometry_optimization.step.energies.x_ams_v_atomic_def	Mapped	geometry_optimization.step
geometry_optimization.step.energies.x_ams_v_def_def	Mapped	geometry_optimization.step
geometry_optimization.step.energies.x_ams_dispersion	Mapped	geometry_optimization.step
geometry_optimization.step.energies.total	Mapped	geometry_optimization.step
geometry_optimization.step.energies.x_ams_fit_error_correction	Mapped	geometry_optimization.step
geometry_optimization.step.energies	Mapped	geometry_optimization.step get_eigenvalues(energies)
geometry_optimization.step.energies.total	Mapped	geometry_optimization.step
geometry_optimization.step.energies.electronic	Mapped	geometry_optimization.step
geometry_optimization.step.energies.electrostatic	Mapped	geometry_optimization.step
geometry_optimization.step.energies.nuclear_repulsion	Mapped	geometry_optimization.step
geometry_optimization.step.energies.x_ams_dispersion	Mapped	geometry_optimization.step
geometry_optimization.step.forces	Mapped	geometry_optimization.step
geometry_optimization.step.forces.p_matrix	Mapped	geometry_optimization.step
geometry_optimization.step.forces.electronic_kinetic	Mapped	geometry_optimization.step
geometry_optimization.step.forces.xc	Mapped	geometry_optimization.step
geometry_optimization.step.forces.electrostatic	Mapped	geometry_optimization.step
geometry_optimization.step.forces.pair_interactions	Mapped	geometry_optimization.step
geometry_optimization.step.forces.dispersion	Mapped	geometry_optimization.step
geometry_optimization.step.forces.total	Mapped	geometry_optimization.step
geometry_optimization.step.forces	Mapped	geometry_optimization.step
geometry_optimization.step.forces.total	Mapped	geometry_optimization.step
geometry_optimization.step.forces.electronic	Mapped	geometry_optimization.step
geometry_optimization.step.forces.electrostatic	Mapped	geometry_optimization.step
geometry_optimization.step.forces.nuclear_repulsion	Mapped	geometry_optimization.step
geometry_optimization.step.forces.dispersion	Mapped	geometry_optimization.step
geometry_optimization.step.energy_total	Mapped	energy_total geometry_optimization.step
geometry_optimization.step.energy_total	Mapped	energy_total geometry_optimization.step
geometry_optimization.step.forces_total	Mapped	forces_total geometry_optimization.step
geometry_optimization.step.self_consistency	Mapped	geometry_optimization.step get_scf_steps(self_consistency)
geometry_optimization.step.self_consistency.energy_change	Mapped	geometry_optimization.step get_scf_steps(energy_change)
geometry_optimization.step.total_dos	Mapped	geometry_optimization.step
geometry_optimization.step.total_dos.nspin_ne	Mapped	geometry_optimization.step
geometry_optimization.step.total_dos.dos	Mapped	geometry_optimization.step get_dos(dos)
geometry_optimization.step.mulliken_populations	Mapped	geometry_optimization.step
geometry_optimization.step.mulliken_populations.orbital	Mapped	geometry_optimization.step
geometry_optimization.step.mulliken_populations.atom	Mapped	geometry_optimization.step
geometry_optimization.step.mulliken_populations	Mapped	geometry_optimization.step
geometry_optimization.step.mulliken_populations.atom	Mapped	geometry_optimization.step
geometry_optimization.step.mulliken_populations.total	Mapped	geometry_optimization.step
geometry_optimization.step.atom_charge_analysis	Mapped	geometry_optimization.step
geometry_optimization.step.atom_charge_analysis.spin	Mapped	geometry_optimization.step
geometry_optimization.step.atom_charge_analysis.methods	Mapped	geometry_optimization.step
geometry_optimization.step.atom_charge_analysis.atom_charges	Mapped	geometry_optimization.step
geometry_optimization.step.atom_charge_analysis.total	Mapped	geometry_optimization.step
geometry_optimization.step.dipole_moment	Mapped	geometry_optimization.step
geometry_optimization.step.band_energy_ranges	Mapped	band_energy_ranges geometry_optimization.step
geometry_optimization.step.band_gap_info	Mapped	band_gap_info geometry_optimization.step
geometry_optimization.step.band_gap_info.x_ams_n_valence_electrons	Mapped	geometry_optimization.step
geometry_optimization.step.band_gap_info.x_ams_valence_band_index	Mapped	geometry_optimization.step
geometry_optimization.step.band_gap_info.x_ams_valence_band_spin_index	Mapped	geometry_optimization.step
geometry_optimization.step.band_gap_info.x_ams_conduction_band_index	Mapped	geometry_optimization.step
geometry_optimization.step.band_gap_info.x_ams_conduction_band_spin_index	Mapped	geometry_optimization.step
geometry_optimization.step.band_gap_info.energy_highest_occupied	Mapped	geometry_optimization.step get_band_gaps(energy_highest_occupied)
geometry_optimization.step.band_gap_info.energy_lowest_unoccupied	Mapped	geometry_optimization.step get_band_gaps(energy_lowest_unoccupied)
geometry_optimization.step.band_gap_info.value	Mapped	geometry_optimization.step get_band_gaps(value)
geometry_optimization.method	Unmapped	—
geometry_optimization.x_ams_optimization_coordinates	Unmapped	—
geometry_optimization.x_ams_optimize_lattice	Unmapped	—
geometry_optimization.convergence_tolerance_force_maximum	Unmapped	—
geometry_optimization.x_ams_maximum_rms_gradient	Unmapped	—
geometry_optimization.convergence_tolerance_energy_difference	Unmapped	—
geometry_optimization.convergence_tolerance_displacement_maximum	Unmapped	—
geometry_optimization.x_ams_maximum_rms_step_allowed	Unmapped	—
geometry_optimization.x_ams_maximum_stress_energy_allowed	Unmapped	—
geometry_optimization.x_ams_initial_model_hessian	Unmapped	—
geometry_optimization.x_ams_hessian_update_method	Unmapped	—
geometry_optimization.optimization_steps_maximum	Unmapped	—
geometry_optimization.x_ams_first_gdiis_cycle	Unmapped	—
geometry_optimization.x_ams_maximum_gdiis_vectors	Unmapped	—
geometry_optimization.x_ams_trust_radius	Unmapped	—
geometry_optimization.x_ams_trust_radius_varies	Unmapped	—
geometry_optimization.x_ams_constraints_converged_at_all_steps	Unmapped	—
geometry_optimization.x_ams_use_projector	Unmapped	—
geometry_optimization.x_ams_symmetrize_steps	Unmapped	—
calculation_results	Unmapped	—
calculation_results.labels_positions	Unmapped	—
calculation_results.lattice_vectors	Mapped	get_periodic_boundary_conditions(lattice_vectors)
calculation_results.band_engine_input	Unmapped	—
calculation_results.band_engine_input.basis	Unmapped	—
calculation_results.model_parameters	Unmapped	—
calculation_results.model_parameters.dft_potential	Unmapped	—
calculation_results.model_parameters.dft_potential.LDA	Unmapped	—
calculation_results.model_parameters.dft_potential.GGA	Unmapped	—
calculation_results.model_parameters.dft_potential.MGGA	Unmapped	—
calculation_results.model_parameters.spin	Unmapped	—
calculation_results.model_parameters.relativistic_corrections	Unmapped	—
calculation_results.model_parameters.x_ams_nuclear_charge_density_model	Unmapped	—
calculation_results.confinement	Unmapped	—
calculation_results.confinement.x_ams_basis_functions_confinement_radius	Unmapped	—
calculation_results.confinement.x_ams_basis_functions_confinement_width	Unmapped	—
calculation_results.radial_functions	Unmapped	—
calculation_results.radial_functions.x_ams_radial_points	Unmapped	—
calculation_results.radial_functions.label	Unmapped	—
calculation_results.radial_functions.x_ams_nuclear_charge	Unmapped	—
calculation_results.radial_functions.n_valence_electrons	Unmapped	—
calculation_results.radial_functions.charge	Unmapped	—
calculation_results.radial_functions.orbital_parameters	Unmapped	—
calculation_results.radial_functions.x_ams_energy_sum_eigenvalues	Unmapped	—
calculation_results.radial_functions.x_ams_energy_total_lda	Unmapped	—
calculation_results.radial_functions.x_ams_energy_kinetic	Unmapped	—
calculation_results.radial_functions.x_ams_energy_classical_electron_electron_repulsion	Unmapped	—
calculation_results.radial_functions.x_ams_energy_electron_nucleus_repulsion	Unmapped	—
calculation_results.radial_functions.x_ams_n_radial_valence_orbitals	Unmapped	—
calculation_results.radial_functions.x_ams_n_radial_core_orbitals	Unmapped	—
calculation_results.radial_functions.x_ams_n_radial_fit_functions	Unmapped	—
calculation_results.ranges_atomic_orbitals	Unmapped	—
calculation_results.ranges_atomic_orbitals.type	Unmapped	—
calculation_results.ranges_atomic_orbitals.cutoff	Unmapped	—
calculation_results.x_ams_run_config	Unmapped	—
calculation_results.k_space_sampling	Unmapped	—
calculation_results.k_space_sampling.x_ams_general_integration_parameter	Unmapped	—
calculation_results.k_space_sampling.x_ams_bz_volume_total	Unmapped	—
calculation_results.k_space_sampling.x_ams_bz_volume_irreducible	Unmapped	—
calculation_results.k_space_sampling.x_ams_bz_volume_numerical_integration	Unmapped	—
calculation_results.k_space_sampling.n_points	Unmapped	—
calculation_results.k_space_sampling.x_ams_n_points_unique	Unmapped	—
calculation_results.k_space_sampling.x_ams_n_simplices	Unmapped	—
calculation_results.k_space_sampling.x_ams_n_points_per_simplex	Unmapped	—
calculation_results.k_space_sampling.points	Unmapped	—
calculation_results.scf_options	Mapped	get_scf_steps(scf_options)
calculation_results.scf_options.x_ams_diis_settings_dirac	Unmapped	—
calculation_results.scf_options.x_ams_diis_settings_scf	Unmapped	—
calculation_results.scf_options.x_ams_growth_factor	Unmapped	—
calculation_results.scf_options.x_ams_shrink_factor	Unmapped	—
calculation_results.scf_options.x_ams_mix	Unmapped	—
calculation_results.scf_options.x_ams_degenerate	Unmapped	—
calculation_results.scf_options.x_ams_edegen	Unmapped	—
calculation_results.scf_options.x_ams_scfrtx	Unmapped	—
calculation_results.scf_options.x_ams_convrg	Mapped	get_scf_steps(x_ams_convrg)
calculation_results.scf_options.x_ams_ncyclx	Mapped	get_scf_steps(x_ams_ncyclx)
calculation_results.scf_options.x_ams_vsplit	Unmapped	—
calculation_results.x_ams_dftb_resources_dir	Unmapped	—
calculation_results.x_ams_scc_convergence_enabled	Unmapped	—
calculation_results.x_ams_max_scc_cycles	Unmapped	—
calculation_results.x_ams_scc_charge_convergence	Unmapped	—
calculation_results.x_ams_scc_charge_mixing	Unmapped	—
calculation_results.x_ams_diis_max_dimension	Unmapped	—
calculation_results.x_ams_diis_max_coeff	Unmapped	—
calculation_results.x_ams_adaptive_scc_charge_mixing	Unmapped	—
calculation_results.x_ams_adaptive_scc_mixing_strategy	Unmapped	—
calculation_results.x_ams_spin_polarization	Unmapped	—
calculation_results.x_ams_orbital_dependent_scc	Unmapped	—
calculation_results.x_ams_orbital_fill_strategy	Unmapped	—
calculation_results.x_ams_fermi_temperature	Unmapped	—
calculation_results.x_ams_use_symmetry	Unmapped	—
calculation_results.x_ams_radial_function_extrapolation_method	Unmapped	—
calculation_results.x_ams_grimme_d3_dispersion_correction	Unmapped	—
calculation_results.x_ams_other_parameters	Unmapped	—
calculation_results.x_ams_assume_insulator	Unmapped	—
calculation_results.x_ams_ewald_tolerance	Unmapped	—
calculation_results.x_ams_ewald_range_factor	Unmapped	—
calculation_results.x_ams_bzstruct_config	Unmapped	—
calculation_results.total_charge	Unmapped	—
calculation_results.atomic_charges	Unmapped	—
calculation_results.fermi_energy	Unmapped	—
calculation_results.energies	Mapped	get_eigenvalues(energies)
calculation_results.energies.electronic_kinetic	Unmapped	—
calculation_results.energies.xc	Unmapped	—
calculation_results.energies.electrostatic	Unmapped	—
calculation_results.energies.x_ams_v_atomic_def	Unmapped	—
calculation_results.energies.x_ams_v_def_def	Unmapped	—
calculation_results.energies.x_ams_dispersion	Unmapped	—
calculation_results.energies.total	Unmapped	—
calculation_results.energies.x_ams_fit_error_correction	Unmapped	—
calculation_results.energies	Mapped	get_eigenvalues(energies)
calculation_results.energies.total	Unmapped	—
calculation_results.energies.electronic	Unmapped	—
calculation_results.energies.electrostatic	Unmapped	—
calculation_results.energies.nuclear_repulsion	Unmapped	—
calculation_results.energies.x_ams_dispersion	Unmapped	—
calculation_results.forces	Unmapped	—
calculation_results.forces.p_matrix	Unmapped	—
calculation_results.forces.electronic_kinetic	Unmapped	—
calculation_results.forces.xc	Unmapped	—
calculation_results.forces.electrostatic	Unmapped	—
calculation_results.forces.pair_interactions	Unmapped	—
calculation_results.forces.dispersion	Unmapped	—
calculation_results.forces.total	Unmapped	—
calculation_results.forces	Unmapped	—
calculation_results.forces.total	Unmapped	—
calculation_results.forces.electronic	Unmapped	—
calculation_results.forces.electrostatic	Unmapped	—
calculation_results.forces.nuclear_repulsion	Unmapped	—
calculation_results.forces.dispersion	Unmapped	—
calculation_results.energy_total	Mapped	energy_total
calculation_results.energy_total	Mapped	energy_total
calculation_results.forces_total	Mapped	forces_total
calculation_results.self_consistency	Mapped	get_scf_steps(self_consistency)
calculation_results.self_consistency.energy_change	Mapped	get_scf_steps(energy_change)
calculation_results.total_dos	Unmapped	—
calculation_results.total_dos.nspin_ne	Unmapped	—
calculation_results.total_dos.dos	Mapped	get_dos(dos)
calculation_results.mulliken_populations	Unmapped	—
calculation_results.mulliken_populations.orbital	Unmapped	—
calculation_results.mulliken_populations.atom	Unmapped	—
calculation_results.mulliken_populations	Unmapped	—
calculation_results.mulliken_populations.atom	Unmapped	—
calculation_results.mulliken_populations.total	Unmapped	—
calculation_results.atom_charge_analysis	Unmapped	—
calculation_results.atom_charge_analysis.spin	Unmapped	—
calculation_results.atom_charge_analysis.methods	Unmapped	—
calculation_results.atom_charge_analysis.atom_charges	Unmapped	—
calculation_results.atom_charge_analysis.total	Unmapped	—
calculation_results.dipole_moment	Unmapped	—
calculation_results.band_energy_ranges	Mapped	band_energy_ranges
calculation_results.band_gap_info	Mapped	band_gap_info
calculation_results.band_gap_info.x_ams_n_valence_electrons	Unmapped	—
calculation_results.band_gap_info.x_ams_valence_band_index	Unmapped	—
calculation_results.band_gap_info.x_ams_valence_band_spin_index	Unmapped	—
calculation_results.band_gap_info.x_ams_conduction_band_index	Unmapped	—
calculation_results.band_gap_info.x_ams_conduction_band_spin_index	Unmapped	—
calculation_results.band_gap_info.energy_highest_occupied	Mapped	get_band_gaps(energy_highest_occupied)
calculation_results.band_gap_info.energy_lowest_unoccupied	Mapped	get_band_gaps(energy_lowest_unoccupied)
calculation_results.band_gap_info.value	Mapped	get_band_gaps(value)

Crystal / OUT

Summary: 20 mapped, 105 unmapped quantities (16.00% coverage).

File-parser quantity	Status	Archive mapper source
datetime	Unmapped	—
hostname	Unmapped	—
os	Unmapped	—
user	Unmapped	—
input_path	Unmapped	—
output_path	Unmapped	—
executable_path	Unmapped	—
tmpdir	Unmapped	—
system_type	Unmapped	—
calculation_type	Unmapped	—
dftd3	Unmapped	—
dftd3.version	Unmapped	—
grimme	Unmapped	—
dft	Mapped	dft.name
dft.exchange	Unmapped	—
dft.correlation	Unmapped	—
dft.exchange_correlation	Unmapped	—
program_version	Mapped	program_version
distribution	Unmapped	—
start_timestamp	Mapped	start_timestamp
title	Unmapped	—
hamiltonian_type	Unmapped	—
xc_out	Unmapped	—
hybrid_out	Unmapped	—
initial_trust_radius	Unmapped	—
maximum_trust_radius	Unmapped	—
maximum_gradient_component	Unmapped	—
rms_gradient_component	Unmapped	—
rms_displacement_component	Unmapped	—
geometry_change	Unmapped	—
energy_change	Unmapped	—
extrapolating_polynomial_order	Unmapped	—
max_steps	Unmapped	—
sorting_of_energy_points	Unmapped	—
material_type	Unmapped	—
crystal_family	Unmapped	—
crystal_class	Unmapped	—
space_group	Unmapped	—
dimensionality	Unmapped	—
lattice_parameters	Unmapped	—
labels_positions	Mapped	get_systems(labels_positions)
labels_positions_raw	Unmapped	—
system_edited	Mapped	get_systems(system_edited)
system_edited.lattice_parameters	Unmapped	—
system_edited.labels_positions	Mapped	get_systems(labels_positions)
system_edited.labels_positions_nanotube	Mapped	get_systems(labels_positions_nanotube)
lattice_vectors_restart	Unmapped	—
labels_positions_restart	Unmapped	—
symmops	Unmapped	—
basis_set	Unmapped	—
basis_set.basis_sets	Unmapped	—
basis_set.basis_sets.species	Unmapped	—
basis_set.basis_sets.shells	Unmapped	—
basis_set.basis_sets.shells.shell_range	Unmapped	—
basis_set.basis_sets.shells.shell_type	Unmapped	—
basis_set.basis_sets.shells.shell_coefficients	Unmapped	—
fock_ks_matrix_mixing	Unmapped	—
coulomb_bipolar_buffer	Unmapped	—
exchange_bipolar_buffer	Unmapped	—
toldee	Unmapped	—
n_atoms_per_cell	Unmapped	—
n_shells	Unmapped	—
n_ao	Unmapped	—
n_electrons	Unmapped	—
n_core_electrons	Unmapped	—
n_symmops	Unmapped	—
tol_coulomb_overlap	Unmapped	—
tol_coulomb_penetration	Unmapped	—
tol_exchange_overlap	Unmapped	—
tol_pseudo_overlap_f	Unmapped	—
tol_pseudo_overlap_p	Unmapped	—
pole_order	Unmapped	—
calculation_type	Unmapped	—
xc_functional	Unmapped	—
cappa	Unmapped	—
scf_max_iteration	Mapped	get_outputs(scf_max_iteration)
convergenge_deltap	Unmapped	—
weight_f	Unmapped	—
scf_threshold_energy_change	Unmapped	—
shrink	Unmapped	—
n_k_points_ibz	Unmapped	—
shrink_gilat	Unmapped	—
n_k_points_gilat	Unmapped	—
scf_block	Mapped	get_outputs(scf_block)
scf_block.scf_iterations	Unmapped	—
scf_block.scf_iterations.charge_normalization_factor	Mapped	get_outputs(charge_normalization_factor)
scf_block.scf_iterations.total_atomic_charges	Unmapped	—
scf_block.scf_iterations.QGAM	Unmapped	—
scf_block.scf_iterations.BIEL2	Unmapped	—
scf_block.scf_iterations.energy_kinetic	Unmapped	—
scf_block.scf_iterations.energy_ee	Unmapped	—
scf_block.scf_iterations.energy_en_ne	Unmapped	—
scf_block.scf_iterations.energy_nn	Unmapped	—
scf_block.scf_iterations.virial_coefficient	Unmapped	—
scf_block.scf_iterations.TOTENY	Unmapped	—
scf_block.scf_iterations.integrated_density	Unmapped	—
scf_block.scf_iterations.NUMDFT	Unmapped	—
scf_block.scf_iterations.energies	Mapped	get_outputs(energies)
scf_block.scf_iterations.FDIK	Unmapped	—
number_of_scf_iterations	Mapped	get_outputs(number_of_scf_iterations)
energy_total	Mapped	get_outputs(energy_total)
geo_opt	Mapped	get_outputs(geo_opt) get_systems(geo_opt)
geo_opt.geo_opt_step	Unmapped	—
geo_opt.geo_opt_step.lattice_parameters	Unmapped	—
geo_opt.geo_opt_step.labels_positions	Mapped	get_systems(labels_positions)
geo_opt.geo_opt_step.labels_positions_nanotube	Mapped	get_systems(labels_positions_nanotube)
geo_opt.geo_opt_step.energy	Mapped	energy get_outputs(energy)
geo_opt.geo_opt_step.time_physical	Unmapped	—
geo_opt.converged	Unmapped	—
band_structure	Unmapped	—
band_structure.segments	Unmapped	—
band_structure.segments.start_end	Unmapped	—
band_structure.segments.n_steps	Unmapped	—
band_structure.segments.shrinking_factor	Unmapped	—
band_structure.fermi_energy	Unmapped	—
dos	Unmapped	—
dos.k_points	Unmapped	—
dos.highest_occupied	Unmapped	—
dos.lowest_unoccupied	Unmapped	—
end_timestamp	Mapped	end_timestamp
forces	Mapped	forces get_outputs(forces)
end_timestamp	Mapped	end_timestamp
time_end	Unmapped	—
f25_filepath1	Unmapped	—
f25_filepath2	Unmapped	—

Crystal / F25

Summary: 8 mapped, 0 unmapped quantities (100.00% coverage).

File-parser quantity	Status	Archive mapper source
segments	Mapped	segments segments.value
segments.first_row	Mapped	segments get_band_structures(first_row) get_dos(first_row)
segments.second_row	Mapped	segments get_dos(second_row)
segments.energies	Mapped	segments get_band_structures(energies)
dos	Mapped	dos dos.energies dos.values
dos.first_row	Mapped	dos get_band_structures(first_row) get_dos(first_row)
dos.second_row	Mapped	dos get_dos(second_row)
dos.values	Mapped	dos dos.values get_dos(values)

Exciting / INFO.OUT

Summary: 47 mapped, 100 unmapped quantities (31.97% coverage).

File-parser quantity	Status	Archive mapper source
program_version	Mapped	program_version
hash_id	Unmapped	—
initialization	Mapped	initialization.xc_functional.type.libxc
initialization.lattice_vectors	Mapped	lattice_vectors get_configurations(lattice_vectors)
initialization.lattice_vectors_reciprocal	Unmapped	—
initialization.x_exciting_unit_cell_volume	Unmapped	—
initialization.x_exciting_brillouin_zone_volume	Unmapped	—
initialization.x_exciting_number_of_atoms	Unmapped	—
initialization.x_exciting_spin_treatment	Unmapped	—
initialization.x_exciting_number_of_bravais_lattice_symmetries	Unmapped	—
initialization.x_exciting_number_of_crystal_symmetries	Unmapped	—
initialization.kpoint_grid	Unmapped	—
initialization.kpoint_offset	Unmapped	—
initialization.x_exciting_number_kpoints	Unmapped	—
initialization.x_exciting_rgkmax	Unmapped	—
initialization.x_exciting_species_rtmin	Unmapped	—
initialization.x_exciting_gkmax	Unmapped	—
initialization.x_exciting_gmaxvr	Unmapped	—
initialization.x_exciting_gvector_size	Unmapped	—
initialization.x_exciting_gvector_total	Unmapped	—
initialization.x_exciting_lmaxapw	Unmapped	—
initialization.x_exciting_nuclear_charge	Unmapped	—
initialization.x_exciting_electronic_charge	Unmapped	—
initialization.x_exciting_core_charge_initial	Unmapped	—
initialization.x_exciting_valence_charge_initial	Unmapped	—
initialization.x_exciting_wigner_radius	Unmapped	—
initialization.x_exciting_empty_states	Unmapped	—
initialization.x_exciting_valence_states	Unmapped	—
initialization.x_exciting_hamiltonian_size	Unmapped	—
initialization.x_exciting_pw	Unmapped	—
initialization.x_exciting_lo	Unmapped	—
initialization.smearing_kind	Unmapped	—
initialization.smearing_width	Unmapped	—
initialization.species	Mapped	get_configurations(species)
initialization.species.number	Unmapped	—
initialization.species.symbol	Unmapped	—
initialization.species.file	Unmapped	—
initialization.species.name	Unmapped	—
initialization.species.nuclear_charge	Unmapped	—
initialization.species.electronic_charge	Unmapped	—
initialization.species.atomic_mass	Unmapped	—
initialization.species.muffin_tin_radius	Unmapped	—
initialization.species.radial_points	Unmapped	—
initialization.species.positions_format	Mapped	get_configurations(positions_format)
initialization.species.positions	Mapped	positions get_configurations(positions)
initialization.potential_mixing	Unmapped	—
initialization.xc_functional	Mapped	initialization.xc_functional.type.libxc
initialization.xc_functional.type	Mapped	initialization.xc_functional.type.libxc
initialization.xc_functional.name_reference	Unmapped	—
initialization.xc_functional.parameters	Unmapped	—
groundstate	Mapped	get_scf_steps(groundstate)
groundstate.scf_iteration	Mapped	get_configurations(scf_iteration)
groundstate.scf_iteration.energy_total	Mapped	energy_total get_scf_steps(energy_total)
groundstate.scf_iteration.energy_contributions	Unmapped	—
groundstate.scf_iteration.x_exciting_dos_fermi	Unmapped	—
groundstate.scf_iteration.charge_contributions	Unmapped	—
groundstate.scf_iteration.moment_contributions	Unmapped	—
groundstate.scf_iteration.x_exciting_gap	Unmapped	—
groundstate.scf_iteration.x_exciting_fermi_energy	Unmapped	—
groundstate.scf_iteration.time_physical	Mapped	get_scf_steps(time_physical)
groundstate.scf_iteration.x_exciting_effective_potential_convergence	Unmapped	—
groundstate.scf_iteration.x_exciting_energy_convergence	Unmapped	—
groundstate.scf_iteration.x_exciting_charge_convergence	Unmapped	—
groundstate.scf_iteration.x_exciting_IBS_force_convergence	Unmapped	—
groundstate.final	Mapped	get_configurations(final)
groundstate.final.energy_total	Mapped	energy_total final.energy_total get_scf_steps(energy_total)
groundstate.final.energy_contributions	Unmapped	—
groundstate.final.x_exciting_dos_fermi	Unmapped	—
groundstate.final.charge_contributions	Unmapped	—
groundstate.final.moment_contributions	Unmapped	—
groundstate.final.x_exciting_gap	Unmapped	—
groundstate.final.x_exciting_fermi_energy	Unmapped	—
groundstate.final.time_physical	Mapped	get_scf_steps(time_physical)
groundstate.final.x_exciting_effective_potential_convergence	Unmapped	—
groundstate.final.x_exciting_energy_convergence	Unmapped	—
groundstate.final.x_exciting_charge_convergence	Unmapped	—
groundstate.final.x_exciting_IBS_force_convergence	Unmapped	—
groundstate.atomic_positions	Mapped	get_configurations(atomic_positions)
groundstate.atomic_positions.positions_format	Mapped	get_configurations(positions_format)
groundstate.atomic_positions.symbols	Mapped	get_configurations(symbols)
groundstate.atomic_positions.positions	Mapped	positions get_configurations(positions)
groundstate.forces	Mapped	forces get_forces(forces)
structure_optimization	Mapped	get_configurations(structure_optimization)
structure_optimization.optimization_step	Mapped	get_configurations(optimization_step)
structure_optimization.optimization_step.atomic_positions	Mapped	get_configurations(atomic_positions)
structure_optimization.optimization_step.atomic_positions.positions_format	Mapped	get_configurations(positions_format)
structure_optimization.optimization_step.atomic_positions.symbols	Mapped	get_configurations(symbols)
structure_optimization.optimization_step.atomic_positions.positions	Mapped	positions get_configurations(positions)
structure_optimization.optimization_step.forces	Mapped	forces get_forces(forces)
structure_optimization.optimization_step.step	Unmapped	—
structure_optimization.optimization_step.method	Unmapped	—
structure_optimization.optimization_step.n_scf_iterations	Unmapped	—
structure_optimization.optimization_step.force_convergence	Unmapped	—
structure_optimization.optimization_step.energy_total	Mapped	energy_total get_scf_steps(energy_total)
structure_optimization.optimization_step.time_calculation	Unmapped	—
structure_optimization.final	Mapped	get_configurations(final)
structure_optimization.final.energy_total	Mapped	energy_total final.energy_total get_scf_steps(energy_total)
structure_optimization.final.energy_contributions	Unmapped	—
structure_optimization.final.x_exciting_dos_fermi	Unmapped	—
structure_optimization.final.charge_contributions	Unmapped	—
structure_optimization.final.moment_contributions	Unmapped	—
structure_optimization.final.x_exciting_gap	Unmapped	—
structure_optimization.final.x_exciting_fermi_energy	Unmapped	—
structure_optimization.final.time_physical	Mapped	get_scf_steps(time_physical)
structure_optimization.final.x_exciting_effective_potential_convergence	Unmapped	—
structure_optimization.final.x_exciting_energy_convergence	Unmapped	—
structure_optimization.final.x_exciting_charge_convergence	Unmapped	—
structure_optimization.final.x_exciting_IBS_force_convergence	Unmapped	—
structure_optimization.atomic_positions	Mapped	get_configurations(atomic_positions)
structure_optimization.atomic_positions.positions_format	Mapped	get_configurations(positions_format)
structure_optimization.atomic_positions.symbols	Mapped	get_configurations(symbols)
structure_optimization.atomic_positions.positions	Mapped	positions get_configurations(positions)
structure_optimization.forces	Mapped	forces get_forces(forces)
structure_optimization.force_target	Unmapped	—
hybrids	Unmapped	—
hybrids.scf_iteration	Mapped	get_configurations(scf_iteration)
hybrids.scf_iteration.energy_total	Mapped	energy_total get_scf_steps(energy_total)
hybrids.scf_iteration.energy_contributions	Unmapped	—
hybrids.scf_iteration.x_exciting_dos_fermi	Unmapped	—
hybrids.scf_iteration.charge_contributions	Unmapped	—
hybrids.scf_iteration.moment_contributions	Unmapped	—
hybrids.scf_iteration.x_exciting_gap	Unmapped	—
hybrids.scf_iteration.x_exciting_fermi_energy	Unmapped	—
hybrids.scf_iteration.time_physical	Mapped	get_scf_steps(time_physical)
hybrids.scf_iteration.x_exciting_effective_potential_convergence	Unmapped	—
hybrids.scf_iteration.x_exciting_energy_convergence	Unmapped	—
hybrids.scf_iteration.x_exciting_charge_convergence	Unmapped	—
hybrids.scf_iteration.x_exciting_IBS_force_convergence	Unmapped	—
hybrids.final	Mapped	get_configurations(final)
hybrids.final.energy_total	Mapped	energy_total final.energy_total get_scf_steps(energy_total)
hybrids.final.energy_contributions	Unmapped	—
hybrids.final.x_exciting_dos_fermi	Unmapped	—
hybrids.final.charge_contributions	Unmapped	—
hybrids.final.moment_contributions	Unmapped	—
hybrids.final.x_exciting_gap	Unmapped	—
hybrids.final.x_exciting_fermi_energy	Unmapped	—
hybrids.final.time_physical	Mapped	get_scf_steps(time_physical)
hybrids.final.x_exciting_effective_potential_convergence	Unmapped	—
hybrids.final.x_exciting_energy_convergence	Unmapped	—
hybrids.final.x_exciting_charge_convergence	Unmapped	—
hybrids.final.x_exciting_IBS_force_convergence	Unmapped	—
hybrids.atomic_positions	Mapped	get_configurations(atomic_positions)
hybrids.atomic_positions.positions_format	Mapped	get_configurations(positions_format)
hybrids.atomic_positions.symbols	Mapped	get_configurations(symbols)
hybrids.atomic_positions.positions	Mapped	positions get_configurations(positions)
hybrids.forces	Mapped	forces get_forces(forces)
total_time	Unmapped	—

Exciting / EIGVAL.OUT

Summary: 2 mapped, 2 unmapped quantities (50.00% coverage).

File-parser quantity	Status	Archive mapper source
k_points	Unmapped	—
eigenvalues_occupancies	Mapped	get_band_gaps(eigenvalues_occupancies) get_eigenvalues(eigenvalues_occupancies)
n_k_points	Unmapped	—
n_states	Mapped	n_states

FHI-aims / output

Summary: 85 mapped, 134 unmapped quantities (38.81% coverage).

File-parser quantity	Status	Archive mapper source
version	Mapped	version
program_compilation_date	Unmapped	—
program_compilation_time	Unmapped	—
compilation_host	Unmapped	—
date_time	Unmapped	—
cpu1_start	Unmapped	—
wall_start	Unmapped	—
raw_id	Unmapped	—
x_fhi_aims_number_of_tasks	Unmapped	—
parallel_task_nr	Unmapped	—
parallel_task_host	Unmapped	—
fhi_aims_files	Unmapped	—
array_size_parameters	Mapped	array_size_parameters
controlInOut_hse_unit	Unmapped	—
controlInOut_hybrid_xc_coeff	Unmapped	—
k_grid	Mapped	k_grid
k_offset	Mapped	k_offset
controlInOut_MD_time_step	Unmapped	—
controlInOut_relativistic	Unmapped	—
controlInOut_relativistic	Unmapped	—
controlInOut_relativistic_threshold	Unmapped	—
convergence_energy	Unmapped	—
convergence_density	Unmapped	—
convergence_eigenvalues	Unmapped	—
max_scf_iterations	Unmapped	—
convergence_forces	Unmapped	—
geometry_relaxation_method	Unmapped	—
controlInOut_xc	Mapped	controlInOut_xc
petukhov	Unmapped	—
controlInOut_xc	Mapped	controlInOut_xc
controlInOut_xc	Mapped	controlInOut_xc
band_segment_points	Unmapped	—
species	Unmapped	—
control_inout	Unmapped	—
control_inout.species	Unmapped	—
control_inout.md_run	Unmapped	—
control_inout.md_timestep	Unmapped	—
control_inout.md_simulation_time	Unmapped	—
control_inout.md_temperature	Unmapped	—
control_inout.md_thermostat_mass	Unmapped	—
control_inout.md_thermostat_units	Unmapped	—
control_inout.md_calculation_info	Unmapped	—
control_inout.md_system_info	Unmapped	—
control_inout.md_system_info.positions	Unmapped	—
control_inout.md_system_info.velocities	Unmapped	—
control_in_verbatim	Unmapped	—
control_in_verbatim.md_controlin	Unmapped	—
gw_flag	Unmapped	—
anacon_type	Unmapped	—
gw_analytical_continuation	Unmapped	—
k_grid	Mapped	k_grid
freq_grid_type	Unmapped	—
n_freq	Unmapped	—
frequency_data	Unmapped	—
frozen_core	Unmapped	—
n_states_gw	Unmapped	—
gw_self_consistency	Unmapped	—
gw_eigenvalues	Unmapped	—
lattice_vectors	Mapped	lattice_vectors get_periodic_boundary_conditions(lattice_vectors)
structure	Mapped	structure.positions structure.velocities
structure.labels	Unmapped	—
structure.positions	Mapped	structure.positions
structure.positions	Mapped	structure.positions
structure.velocities	Mapped	structure.velocities
lattice_vectors_reciprocal	Unmapped	—
full_scf	Unmapped	—
full_scf.self_consistency	Mapped	get_scf_steps(self_consistency)
full_scf.self_consistency.date_time	Unmapped	—
full_scf.self_consistency.eigenvalues	Mapped	eigenvalues
full_scf.self_consistency.eigenvalues.kpoints	Mapped	get_band_gaps(kpoints) get_band_structures(kpoints) get_eigenvalues(kpoints)
full_scf.self_consistency.eigenvalues.occupation_eigenvalue	Mapped	get_band_gaps(occupation_eigenvalue) get_band_structures(occupation_eigenvalue) get_eigenvalues(occupation_eigenvalue)
full_scf.self_consistency.energy_components	Mapped	get_energies(energy_components)
full_scf.self_consistency.forces	Mapped	forces
full_scf.self_consistency.stress_tensor	Unmapped	—
full_scf.self_consistency.pressure	Unmapped	—
full_scf.self_consistency.scf_convergence	Mapped	get_scf_steps(scf_convergence)
full_scf.self_consistency.humo	Unmapped	—
full_scf.self_consistency.lumo	Unmapped	—
full_scf.self_consistency.fermi_level	Unmapped	—
full_scf.self_consistency.fermi_level	Unmapped	—
full_scf.self_consistency.time_calculation	Mapped	get_scf_steps(time_calculation)
full_scf.self_consistency	Mapped	get_scf_steps(self_consistency)
full_scf.self_consistency.scf_convergence	Mapped	get_scf_steps(scf_convergence)
full_scf.structure	Unmapped	—
full_scf.structure.labels	Unmapped	—
full_scf.structure.positions	Mapped	structure.positions
full_scf.structure.positions	Mapped	structure.positions
full_scf.structure.velocities	Mapped	structure.velocities
full_scf.structure	Unmapped	—
full_scf.structure.labels	Unmapped	—
full_scf.structure.positions	Mapped	structure.positions
full_scf.structure.positions	Mapped	structure.positions
full_scf.structure.velocities	Mapped	structure.velocities
full_scf.lattice_vectors	Mapped	lattice_vectors get_periodic_boundary_conditions(lattice_vectors)
full_scf.energy	Mapped	get_energies(energy)
full_scf.energy_components	Mapped	get_energies(energy_components)
full_scf.energy_xc	Unmapped	—
full_scf.eigenvalues	Mapped	eigenvalues
full_scf.eigenvalues.kpoints	Mapped	get_band_gaps(kpoints) get_band_structures(kpoints) get_eigenvalues(kpoints)
full_scf.eigenvalues.occupation_eigenvalue	Mapped	get_band_gaps(occupation_eigenvalue) get_band_structures(occupation_eigenvalue) get_eigenvalues(occupation_eigenvalue)
full_scf.forces	Mapped	forces
full_scf.forces_raw	Unmapped	—
full_scf.force_maximum	Unmapped	—
full_scf.time_calculation	Mapped	get_scf_steps(time_calculation)
full_scf.total_dos_files	Unmapped	—
full_scf.atom_projected_dos_files	Unmapped	—
full_scf.species_projected_dos_files	Unmapped	—
full_scf.vdW_TS	Unmapped	—
full_scf.vdW_TS.kind	Unmapped	—
full_scf.vdW_TS.atom_hirshfeld	Unmapped	—
full_scf.converged	Unmapped	—
full_scf.date_time	Unmapped	—
geometry_optimization	Unmapped	—
geometry_optimization.self_consistency	Mapped	get_scf_steps(self_consistency)
geometry_optimization.self_consistency.date_time	Unmapped	—
geometry_optimization.self_consistency.eigenvalues	Mapped	eigenvalues
geometry_optimization.self_consistency.eigenvalues.kpoints	Mapped	get_band_gaps(kpoints) get_band_structures(kpoints) get_eigenvalues(kpoints)
geometry_optimization.self_consistency.eigenvalues.occupation_eigenvalue	Mapped	get_band_gaps(occupation_eigenvalue) get_band_structures(occupation_eigenvalue) get_eigenvalues(occupation_eigenvalue)
geometry_optimization.self_consistency.energy_components	Mapped	get_energies(energy_components)
geometry_optimization.self_consistency.forces	Mapped	forces
geometry_optimization.self_consistency.stress_tensor	Unmapped	—
geometry_optimization.self_consistency.pressure	Unmapped	—
geometry_optimization.self_consistency.scf_convergence	Mapped	get_scf_steps(scf_convergence)
geometry_optimization.self_consistency.humo	Unmapped	—
geometry_optimization.self_consistency.lumo	Unmapped	—
geometry_optimization.self_consistency.fermi_level	Unmapped	—
geometry_optimization.self_consistency.fermi_level	Unmapped	—
geometry_optimization.self_consistency.time_calculation	Mapped	get_scf_steps(time_calculation)
geometry_optimization.self_consistency	Mapped	get_scf_steps(self_consistency)
geometry_optimization.self_consistency.scf_convergence	Mapped	get_scf_steps(scf_convergence)
geometry_optimization.structure	Unmapped	—
geometry_optimization.structure.labels	Unmapped	—
geometry_optimization.structure.positions	Mapped	structure.positions
geometry_optimization.structure.positions	Mapped	structure.positions
geometry_optimization.structure.velocities	Mapped	structure.velocities
geometry_optimization.structure	Unmapped	—
geometry_optimization.structure.labels	Unmapped	—
geometry_optimization.structure.positions	Mapped	structure.positions
geometry_optimization.structure.positions	Mapped	structure.positions
geometry_optimization.structure.velocities	Mapped	structure.velocities
geometry_optimization.lattice_vectors	Mapped	lattice_vectors get_periodic_boundary_conditions(lattice_vectors)
geometry_optimization.energy	Mapped	get_energies(energy)
geometry_optimization.energy_components	Mapped	get_energies(energy_components)
geometry_optimization.energy_xc	Unmapped	—
geometry_optimization.eigenvalues	Mapped	eigenvalues
geometry_optimization.eigenvalues.kpoints	Mapped	get_band_gaps(kpoints) get_band_structures(kpoints) get_eigenvalues(kpoints)
geometry_optimization.eigenvalues.occupation_eigenvalue	Mapped	get_band_gaps(occupation_eigenvalue) get_band_structures(occupation_eigenvalue) get_eigenvalues(occupation_eigenvalue)
geometry_optimization.forces	Mapped	forces
geometry_optimization.forces_raw	Unmapped	—
geometry_optimization.force_maximum	Unmapped	—
geometry_optimization.time_calculation	Mapped	get_scf_steps(time_calculation)
geometry_optimization.total_dos_files	Unmapped	—
geometry_optimization.atom_projected_dos_files	Unmapped	—
geometry_optimization.species_projected_dos_files	Unmapped	—
geometry_optimization.vdW_TS	Unmapped	—
geometry_optimization.vdW_TS.kind	Unmapped	—
geometry_optimization.vdW_TS.atom_hirshfeld	Unmapped	—
geometry_optimization.converged	Unmapped	—
geometry_optimization.date_time	Unmapped	—
molecular_dynamics	Unmapped	—
molecular_dynamics.self_consistency	Mapped	get_scf_steps(self_consistency)
molecular_dynamics.self_consistency.date_time	Unmapped	—
molecular_dynamics.self_consistency.eigenvalues	Mapped	eigenvalues
molecular_dynamics.self_consistency.eigenvalues.kpoints	Mapped	get_band_gaps(kpoints) get_band_structures(kpoints) get_eigenvalues(kpoints)
molecular_dynamics.self_consistency.eigenvalues.occupation_eigenvalue	Mapped	get_band_gaps(occupation_eigenvalue) get_band_structures(occupation_eigenvalue) get_eigenvalues(occupation_eigenvalue)
molecular_dynamics.self_consistency.energy_components	Mapped	get_energies(energy_components)
molecular_dynamics.self_consistency.forces	Mapped	forces
molecular_dynamics.self_consistency.stress_tensor	Unmapped	—
molecular_dynamics.self_consistency.pressure	Unmapped	—
molecular_dynamics.self_consistency.scf_convergence	Mapped	get_scf_steps(scf_convergence)
molecular_dynamics.self_consistency.humo	Unmapped	—
molecular_dynamics.self_consistency.lumo	Unmapped	—
molecular_dynamics.self_consistency.fermi_level	Unmapped	—
molecular_dynamics.self_consistency.fermi_level	Unmapped	—
molecular_dynamics.self_consistency.time_calculation	Mapped	get_scf_steps(time_calculation)
molecular_dynamics.self_consistency	Mapped	get_scf_steps(self_consistency)
molecular_dynamics.self_consistency.scf_convergence	Mapped	get_scf_steps(scf_convergence)
molecular_dynamics.structure	Unmapped	—
molecular_dynamics.structure.labels	Unmapped	—
molecular_dynamics.structure.positions	Mapped	structure.positions
molecular_dynamics.structure.positions	Mapped	structure.positions
molecular_dynamics.structure.velocities	Mapped	structure.velocities
molecular_dynamics.structure	Unmapped	—
molecular_dynamics.structure.labels	Unmapped	—
molecular_dynamics.structure.positions	Mapped	structure.positions
molecular_dynamics.structure.positions	Mapped	structure.positions
molecular_dynamics.structure.velocities	Mapped	structure.velocities
molecular_dynamics.lattice_vectors	Mapped	lattice_vectors get_periodic_boundary_conditions(lattice_vectors)
molecular_dynamics.energy	Mapped	get_energies(energy)
molecular_dynamics.energy_components	Mapped	get_energies(energy_components)
molecular_dynamics.energy_xc	Unmapped	—
molecular_dynamics.eigenvalues	Mapped	eigenvalues
molecular_dynamics.eigenvalues.kpoints	Mapped	get_band_gaps(kpoints) get_band_structures(kpoints) get_eigenvalues(kpoints)
molecular_dynamics.eigenvalues.occupation_eigenvalue	Mapped	get_band_gaps(occupation_eigenvalue) get_band_structures(occupation_eigenvalue) get_eigenvalues(occupation_eigenvalue)
molecular_dynamics.forces	Mapped	forces
molecular_dynamics.forces_raw	Unmapped	—
molecular_dynamics.force_maximum	Unmapped	—
molecular_dynamics.time_calculation	Mapped	get_scf_steps(time_calculation)
molecular_dynamics.total_dos_files	Unmapped	—
molecular_dynamics.atom_projected_dos_files	Unmapped	—
molecular_dynamics.species_projected_dos_files	Unmapped	—
molecular_dynamics.vdW_TS	Unmapped	—
molecular_dynamics.vdW_TS.kind	Unmapped	—
molecular_dynamics.vdW_TS.atom_hirshfeld	Unmapped	—
molecular_dynamics.converged	Unmapped	—
molecular_dynamics.date_time	Unmapped	—
molecular_dynamics.md_run	Unmapped	—
molecular_dynamics.md_timestep	Unmapped	—
molecular_dynamics.md_simulation_time	Unmapped	—
molecular_dynamics.md_temperature	Unmapped	—
molecular_dynamics.md_thermostat_mass	Unmapped	—
molecular_dynamics.md_thermostat_units	Unmapped	—
molecular_dynamics.md_calculation_info	Unmapped	—
molecular_dynamics.md_system_info	Unmapped	—
molecular_dynamics.md_system_info.positions	Unmapped	—
molecular_dynamics.md_system_info.velocities	Unmapped	—
timing	Unmapped	—
timing.date_time	Unmapped	—
timing.total_time	Unmapped	—

LOBSTER / OUT

Summary: 8 mapped, 1 unmapped quantities (88.89% coverage).

File-parser quantity	Status	Archive mapper source
program_version	Mapped	program_version
datetime	Mapped	datetime
x_lobster_code	Mapped	x_lobster_code
x_lobster_basis	Mapped	x_lobster_basis.x_lobster_basis_species
x_lobster_basis.x_lobster_basis_species	Mapped	x_lobster_basis.x_lobster_basis_species
spilling	Mapped	spilling
spilling.abs_total_spilling	Mapped	spilling
spilling.abs_charge_spilling	Mapped	spilling
finished	Unmapped	—

LOBSTER / CHARGE

Summary: 0 mapped, 2 unmapped quantities (0.00% coverage).

File-parser quantity	Status	Archive mapper source
charges	Unmapped	—
total	Unmapped	—

LOBSTER / ICOHPLIST

Summary: 0 mapped, 1 unmapped quantities (0.00% coverage).

File-parser quantity	Status	Archive mapper source
data	Unmapped	—

Octopus / OUT

Summary: 12 mapped, 10 unmapped quantities (54.55% coverage).

File-parser quantity	Status	Archive mapper source
header	Mapped	header header.Version
header.options	Mapped	header get_header(options)
grid	Unmapped	—
grid.boxshape	Unmapped	—
grid.npbc	Unmapped	—
grid.cell	Unmapped	—
grid.spacing	Unmapped	—
theory_level	Mapped	theory_level
theory_level.theory_level	Mapped	theory_level
theory_level.exchange	Mapped	theory_level
theory_level.correlation	Mapped	theory_level
self_consistent	Unmapped	—
self_consistent.iteration	Unmapped	—
self_consistent.iteration.energy_total	Mapped	get_outputs(energy_total)
self_consistent.iteration.fermi_level	Unmapped	—
self_consistent.iteration.time	Unmapped	—
time_dependent	Mapped	time_dependent.iteration time_dependent.iteration.energy
time_dependent.iteration	Mapped	time_dependent.iteration time_dependent.iteration.energy
x_octopus_info_scf_converged_iterations	Unmapped	—
minimization	Mapped	minimization minimization.labels minimization.lattice_vectors minimization.pbc minimization.positions get_systems(minimization)
minimization.energy_total	Mapped	minimization get_outputs(energy_total)
minimization.number	Mapped	minimization

Octopus / eigenvalues

Summary: 4 mapped, 0 unmapped quantities (100.00% coverage).

File-parser quantity	Status	Archive mapper source
eigenvalues	Mapped	eigenvalues eigenvalues.highest_occupied eigenvalues.occupations eigenvalues.spin_channel eigenvalues.value get_band_gaps(eigenvalues) get_band_structures(eigenvalues)
eigenvalues.eigenvalues	Mapped	eigenvalues get_band_gaps(eigenvalues) get_band_structures(eigenvalues)
eigenvalues.unit	Mapped	eigenvalues
eigenvalues.fermi_energy	Mapped	eigenvalues get_band_gaps(fermi_energy) get_band_structures(fermi_energy) get_eigenvalues(fermi_energy)

Quantum ESPRESSO / OUT

Summary: 1 mapped, 1 unmapped quantities (50.00% coverage).

File-parser quantity	Status	Archive mapper source
program	Unmapped	—
program.header	Mapped	header

Quantum ESPRESSO / DOS

Summary: 13 mapped, 1169 unmapped quantities (1.10% coverage).

File-parser quantity	Status	Archive mapper source
header	Unmapped	—
header.program_name_version	Unmapped	—
header.start_date_time	Unmapped	—
header.compile_parallel_version	Unmapped	—
header.nthreads	Unmapped	—
header.nproc	Unmapped	—
header.npool	Unmapped	—
header.input_filename	Unmapped	—
header.save_directory	Unmapped	—
header.ntypx	Unmapped	—
header.npk	Unmapped	—
header.lmaxx	Unmapped	—
header.nchix	Unmapped	—
header.ndmx	Unmapped	—
header.nbrx	Unmapped	—
header.pseudopotential_report	Unmapped	—
header.pseudopotential_report.species	Unmapped	—
header.pseudopotential_report.version	Unmapped	—
header.pseudopotential_report.contents	Unmapped	—
header.gamma_algorithms	Unmapped	—
header.diagonalization_algorithm	Unmapped	—
header.atom_radii	Unmapped	—
header.input_positions_cell_dirname	Unmapped	—
header.supercell	Unmapped	—
header.renormalized_wavefunction	Unmapped	—
header.exchange_correlation	Unmapped	—
header.dispersion	Unmapped	—
header.g_vector_sticks	Unmapped	—
header.ibrav	Unmapped	—
header.alat	Unmapped	—
header.cell_volume	Unmapped	—
header.number_of_atoms	Unmapped	—
header.number_of_species	Unmapped	—
header.number_of_electrons	Unmapped	—
header.number_of_electrons.total	Unmapped	—
header.number_of_electrons.up	Unmapped	—
header.number_of_electrons.down	Unmapped	—
header.number_of_states	Unmapped	—
header.wavefunction_cutoff	Unmapped	—
header.density_cutoff	Unmapped	—
header.fock_cutoff	Unmapped	—
header.scf_threshold_energy_change	Unmapped	—
header.potential_mixing_beta	Unmapped	—
header.mixing_scheme	Unmapped	—
header.xc_functional	Unmapped	—
header.exact_exchange_fraction	Unmapped	—
header.md_max_steps	Unmapped	—
header.spin_orbit_mode	Unmapped	—
header.berry_efield	Unmapped	—
header.berry_efield.direction	Unmapped	—
header.berry_efield.intensity	Unmapped	—
header.berry_efield.strings	Unmapped	—
header.berry_efield.niter	Unmapped	—
header.assume_isolated	Unmapped	—
header.celldm	Unmapped	—
header.units	Unmapped	—
header.simulation_cell	Unmapped	—
header.reciprocal_cell_units	Unmapped	—
header.reciprocal_cell	Unmapped	—
header.pseudopotential	Unmapped	—
header.pseudopotential.idx	Unmapped	—
header.pseudopotential.label	Unmapped	—
header.pseudopotential.filename	Unmapped	—
header.pseudopotential.md5sum	Unmapped	—
header.pseudopotential.type	Unmapped	—
header.pseudopotential.valence	Unmapped	—
header.pseudopotential.comment	Unmapped	—
header.pseudopotential.n_radial_grid_points	Unmapped	—
header.pseudopotential.integral_ndirections	Unmapped	—
header.pseudopotential.integral_lmax_exact	Unmapped	—
header.pseudopotential.augmentation_shape	Unmapped	—
header.pseudopotential.ndmx	Unmapped	—
header.pseudopotential.nbeta	Unmapped	—
header.pseudopotential.beta	Unmapped	—
header.pseudopotential.ncoefficients	Unmapped	—
header.pseudopotential.rinner	Unmapped	—
header.point_group	Unmapped	—
header.atom_species_pp	Unmapped	—
header.starting_magnetization	Unmapped	—
header.md_cell_mass	Unmapped	—
header.symmetry	Unmapped	—
header.symmetry.nsymm	Unmapped	—
header.symmetry.symm_inversion	Unmapped	—
header.symmetry.nsymm_with_fractional_translation	Unmapped	—
header.symmetry.nsymm_ignored	Unmapped	—
header.labels_positions	Unmapped	—
header.labels_positions.axes	Unmapped	—
header.labels_positions.units	Unmapped	—
header.labels_positions.labels	Unmapped	—
header.labels_positions.positions	Unmapped	—
header.k_points	Unmapped	—
header.k_points.nk	Unmapped	—
header.k_points.gaussian_broadening	Unmapped	—
header.k_points.n_gauss	Unmapped	—
header.k_points.smearing	Unmapped	—
header.k_points.width	Unmapped	—
header.k_points.units	Unmapped	—
header.k_points.ik	Unmapped	—
header.k_points.points	Unmapped	—
header.k_points.wk	Unmapped	—
header.k_points.warning	Unmapped	—
header.dense_grid	Unmapped	—
header.smooth_grid	Unmapped	—
header.alpha_ewald	Unmapped	—
header.core_charge_realspace	Unmapped	—
header.input_occupation	Unmapped	—
header.allocated_arrays	Unmapped	—
header.temporary_arrays	Unmapped	—
header.martyna_tuckerman_parameters	Unmapped	—
header.core_charge_check	Unmapped	—
header.input_potential_recalculated_file	Unmapped	—
header.starting_density_file	Unmapped	—
header.starting_potential	Unmapped	—
header.starting_charge_negative	Unmapped	—
header.initial_charge	Unmapped	—
header.starting_wfc	Unmapped	—
header.time_setup_cpu1_end	Unmapped	—
header.per_process_mem	Unmapped	—
header.profiling	Unmapped	—
header.memory	Unmapped	—
header.output_datafile	Unmapped	—
self_consistent	Unmapped	—
self_consistent.iteration	Unmapped	—
self_consistent.iteration.number	Unmapped	—
self_consistent.iteration.ecutwfc	Unmapped	—
self_consistent.iteration.beta	Unmapped	—
self_consistent.iteration.total_time	Unmapped	—
self_consistent.iteration.time	Unmapped	—
self_consistent.iteration.threshold	Unmapped	—
self_consistent.iteration.alpha_mix	Unmapped	—
self_consistent.iteration.ddv_scf	Unmapped	—
self_consistent.iteration.charge_negative_spin	Unmapped	—
self_consistent.iteration.magnetic_moments	Unmapped	—
self_consistent.iteration.energies	Mapped	energies
self_consistent.iteration.energies.energy_total	Unmapped	—
self_consistent.iteration.energies.energy_total_harris_foulkes_estimate	Unmapped	—
self_consistent.iteration.energies.energy_total_accuracy_estimate	Unmapped	—
self_consistent.iteration.energies.energy_total_paw_all_electron	Unmapped	—
self_consistent.iteration.magnetization_total	Unmapped	—
self_consistent.iteration.magnetization_absolute	Unmapped	—
self_consistent.iteration.fermi_energy_shift	Unmapped	—
self_consistent.iteration.diagonalization_algorithm	Unmapped	—
self_consistent.iteration.diagonalization_ethr	Unmapped	—
self_consistent.iteration.diagonalization_iteration_avg	Unmapped	—
self_consistent.iteration.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
self_consistent.dispersion	Unmapped	—
self_consistent.g_vector_sticks	Unmapped	—
self_consistent.ibrav	Unmapped	—
self_consistent.alat	Unmapped	—
self_consistent.cell_volume	Unmapped	—
self_consistent.number_of_atoms	Unmapped	—
self_consistent.number_of_species	Unmapped	—
self_consistent.number_of_electrons	Unmapped	—
self_consistent.number_of_electrons.total	Unmapped	—
self_consistent.number_of_electrons.up	Unmapped	—
self_consistent.number_of_electrons.down	Unmapped	—
self_consistent.number_of_states	Unmapped	—
self_consistent.wavefunction_cutoff	Unmapped	—
self_consistent.density_cutoff	Unmapped	—
self_consistent.fock_cutoff	Unmapped	—
self_consistent.scf_threshold_energy_change	Unmapped	—
self_consistent.potential_mixing_beta	Unmapped	—
self_consistent.mixing_scheme	Unmapped	—
self_consistent.xc_functional	Unmapped	—
self_consistent.exact_exchange_fraction	Unmapped	—
self_consistent.md_max_steps	Unmapped	—
self_consistent.spin_orbit_mode	Unmapped	—
self_consistent.berry_efield	Unmapped	—
self_consistent.berry_efield.direction	Unmapped	—
self_consistent.berry_efield.intensity	Unmapped	—
self_consistent.berry_efield.strings	Unmapped	—
self_consistent.berry_efield.niter	Unmapped	—
self_consistent.assume_isolated	Unmapped	—
self_consistent.celldm	Unmapped	—
self_consistent.units	Unmapped	—
self_consistent.simulation_cell	Unmapped	—
self_consistent.reciprocal_cell_units	Unmapped	—
self_consistent.reciprocal_cell	Unmapped	—
self_consistent.pseudopotential	Unmapped	—
self_consistent.pseudopotential.idx	Unmapped	—
self_consistent.pseudopotential.label	Unmapped	—
self_consistent.pseudopotential.filename	Unmapped	—
self_consistent.pseudopotential.md5sum	Unmapped	—
self_consistent.pseudopotential.type	Unmapped	—
self_consistent.pseudopotential.valence	Unmapped	—
self_consistent.pseudopotential.comment	Unmapped	—
self_consistent.pseudopotential.n_radial_grid_points	Unmapped	—
self_consistent.pseudopotential.integral_ndirections	Unmapped	—
self_consistent.pseudopotential.integral_lmax_exact	Unmapped	—
self_consistent.pseudopotential.augmentation_shape	Unmapped	—
self_consistent.pseudopotential.ndmx	Unmapped	—
self_consistent.pseudopotential.nbeta	Unmapped	—
self_consistent.pseudopotential.beta	Unmapped	—
self_consistent.pseudopotential.ncoefficients	Unmapped	—
self_consistent.pseudopotential.rinner	Unmapped	—
self_consistent.point_group	Unmapped	—
self_consistent.atom_species_pp	Unmapped	—
self_consistent.starting_magnetization	Unmapped	—
self_consistent.md_cell_mass	Unmapped	—
self_consistent.symmetry	Unmapped	—
self_consistent.symmetry.nsymm	Unmapped	—
self_consistent.symmetry.symm_inversion	Unmapped	—
self_consistent.symmetry.nsymm_with_fractional_translation	Unmapped	—
self_consistent.symmetry.nsymm_ignored	Unmapped	—
self_consistent.labels_positions	Unmapped	—
self_consistent.labels_positions.axes	Unmapped	—
self_consistent.labels_positions.units	Unmapped	—
self_consistent.labels_positions.labels	Unmapped	—
self_consistent.labels_positions.positions	Unmapped	—
self_consistent.k_points	Unmapped	—
self_consistent.k_points.nk	Unmapped	—
self_consistent.k_points.gaussian_broadening	Unmapped	—
self_consistent.k_points.n_gauss	Unmapped	—
self_consistent.k_points.smearing	Unmapped	—
self_consistent.k_points.width	Unmapped	—
self_consistent.k_points.units	Unmapped	—
self_consistent.k_points.ik	Unmapped	—
self_consistent.k_points.points	Unmapped	—
self_consistent.k_points.wk	Unmapped	—
self_consistent.k_points.warning	Unmapped	—
self_consistent.dense_grid	Unmapped	—
self_consistent.smooth_grid	Unmapped	—
self_consistent.alpha_ewald	Unmapped	—
self_consistent.core_charge_realspace	Unmapped	—
self_consistent.input_occupation	Unmapped	—
self_consistent.allocated_arrays	Unmapped	—
self_consistent.temporary_arrays	Unmapped	—
self_consistent.martyna_tuckerman_parameters	Unmapped	—
self_consistent.core_charge_check	Unmapped	—
self_consistent.input_potential_recalculated_file	Unmapped	—
self_consistent.starting_density_file	Unmapped	—
self_consistent.starting_potential	Unmapped	—
self_consistent.starting_charge_negative	Unmapped	—
self_consistent.initial_charge	Unmapped	—
self_consistent.starting_wfc	Unmapped	—
self_consistent.time_setup_cpu1_end	Unmapped	—
self_consistent.per_process_mem	Unmapped	—
self_consistent.profiling	Unmapped	—
self_consistent.memory	Unmapped	—
self_consistent.output_datafile	Unmapped	—
self_consistent.charge_negative_spin	Unmapped	—
self_consistent.magnetic_moments	Unmapped	—
self_consistent.energies	Mapped	energies
self_consistent.energies.energy_total	Unmapped	—
self_consistent.energies.energy_total_harris_foulkes_estimate	Unmapped	—
self_consistent.energies.energy_total_accuracy_estimate	Unmapped	—
self_consistent.energies.energy_total_paw_all_electron	Unmapped	—
self_consistent.magnetization_total	Unmapped	—
self_consistent.magnetization_absolute	Unmapped	—
self_consistent.fermi_energy_shift	Unmapped	—
self_consistent.spin_pol	Unmapped	—
self_consistent.k_points	Unmapped	—
self_consistent.number_of_planewaves	Unmapped	—
self_consistent.band_energies	Unmapped	—
self_consistent.occupation_numbers	Unmapped	—
self_consistent.homo_lumo	Unmapped	—
self_consistent.fermi_energy	Unmapped	—
self_consistent.energy_contributions	Unmapped	—
self_consistent.magnetization_total	Unmapped	—
self_consistent.magnetization_absolute	Unmapped	—
self_consistent.convergence_iterations	Unmapped	—
self_consistent.forces	Unmapped	—
self_consistent.total_force	Unmapped	—
self_consistent.forces_dispersion	Unmapped	—
self_consistent.total_force_dispersion	Unmapped	—
self_consistent.stress	Unmapped	—
self_consistent.units	Unmapped	—
self_consistent.simulation_cell	Unmapped	—
self_consistent.reciprocal_cell_units	Unmapped	—
self_consistent.reciprocal_cell	Unmapped	—
self_consistent.labels_positions	Unmapped	—
self_consistent.starting_magnetization	Unmapped	—
self_consistent.exx_refine	Unmapped	—
bandstructure	Unmapped	—
bandstructure.diagonalization_algorithm	Unmapped	—
bandstructure.diagonalization_ethr	Unmapped	—
bandstructure.diagonalization_iteration_avg	Unmapped	—
bandstructure.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
bandstructure.dispersion	Unmapped	—
bandstructure.g_vector_sticks	Unmapped	—
bandstructure.ibrav	Unmapped	—
bandstructure.alat	Unmapped	—
bandstructure.cell_volume	Unmapped	—
bandstructure.number_of_atoms	Unmapped	—
bandstructure.number_of_species	Unmapped	—
bandstructure.number_of_electrons	Unmapped	—
bandstructure.number_of_electrons.total	Unmapped	—
bandstructure.number_of_electrons.up	Unmapped	—
bandstructure.number_of_electrons.down	Unmapped	—
bandstructure.number_of_states	Unmapped	—
bandstructure.wavefunction_cutoff	Unmapped	—
bandstructure.density_cutoff	Unmapped	—
bandstructure.fock_cutoff	Unmapped	—
bandstructure.scf_threshold_energy_change	Unmapped	—
bandstructure.potential_mixing_beta	Unmapped	—
bandstructure.mixing_scheme	Unmapped	—
bandstructure.xc_functional	Unmapped	—
bandstructure.exact_exchange_fraction	Unmapped	—
bandstructure.md_max_steps	Unmapped	—
bandstructure.spin_orbit_mode	Unmapped	—
bandstructure.berry_efield	Unmapped	—
bandstructure.berry_efield.direction	Unmapped	—
bandstructure.berry_efield.intensity	Unmapped	—
bandstructure.berry_efield.strings	Unmapped	—
bandstructure.berry_efield.niter	Unmapped	—
bandstructure.assume_isolated	Unmapped	—
bandstructure.celldm	Unmapped	—
bandstructure.units	Unmapped	—
bandstructure.simulation_cell	Unmapped	—
bandstructure.reciprocal_cell_units	Unmapped	—
bandstructure.reciprocal_cell	Unmapped	—
bandstructure.pseudopotential	Unmapped	—
bandstructure.pseudopotential.idx	Unmapped	—
bandstructure.pseudopotential.label	Unmapped	—
bandstructure.pseudopotential.filename	Unmapped	—
bandstructure.pseudopotential.md5sum	Unmapped	—
bandstructure.pseudopotential.type	Unmapped	—
bandstructure.pseudopotential.valence	Unmapped	—
bandstructure.pseudopotential.comment	Unmapped	—
bandstructure.pseudopotential.n_radial_grid_points	Unmapped	—
bandstructure.pseudopotential.integral_ndirections	Unmapped	—
bandstructure.pseudopotential.integral_lmax_exact	Unmapped	—
bandstructure.pseudopotential.augmentation_shape	Unmapped	—
bandstructure.pseudopotential.ndmx	Unmapped	—
bandstructure.pseudopotential.nbeta	Unmapped	—
bandstructure.pseudopotential.beta	Unmapped	—
bandstructure.pseudopotential.ncoefficients	Unmapped	—
bandstructure.pseudopotential.rinner	Unmapped	—
bandstructure.point_group	Unmapped	—
bandstructure.atom_species_pp	Unmapped	—
bandstructure.starting_magnetization	Unmapped	—
bandstructure.md_cell_mass	Unmapped	—
bandstructure.symmetry	Unmapped	—
bandstructure.symmetry.nsymm	Unmapped	—
bandstructure.symmetry.symm_inversion	Unmapped	—
bandstructure.symmetry.nsymm_with_fractional_translation	Unmapped	—
bandstructure.symmetry.nsymm_ignored	Unmapped	—
bandstructure.labels_positions	Unmapped	—
bandstructure.labels_positions.axes	Unmapped	—
bandstructure.labels_positions.units	Unmapped	—
bandstructure.labels_positions.labels	Unmapped	—
bandstructure.labels_positions.positions	Unmapped	—
bandstructure.k_points	Unmapped	—
bandstructure.k_points.nk	Unmapped	—
bandstructure.k_points.gaussian_broadening	Unmapped	—
bandstructure.k_points.n_gauss	Unmapped	—
bandstructure.k_points.smearing	Unmapped	—
bandstructure.k_points.width	Unmapped	—
bandstructure.k_points.units	Unmapped	—
bandstructure.k_points.ik	Unmapped	—
bandstructure.k_points.points	Unmapped	—
bandstructure.k_points.wk	Unmapped	—
bandstructure.k_points.warning	Unmapped	—
bandstructure.dense_grid	Unmapped	—
bandstructure.smooth_grid	Unmapped	—
bandstructure.alpha_ewald	Unmapped	—
bandstructure.core_charge_realspace	Unmapped	—
bandstructure.input_occupation	Unmapped	—
bandstructure.allocated_arrays	Unmapped	—
bandstructure.temporary_arrays	Unmapped	—
bandstructure.martyna_tuckerman_parameters	Unmapped	—
bandstructure.core_charge_check	Unmapped	—
bandstructure.input_potential_recalculated_file	Unmapped	—
bandstructure.starting_density_file	Unmapped	—
bandstructure.starting_potential	Unmapped	—
bandstructure.starting_charge_negative	Unmapped	—
bandstructure.initial_charge	Unmapped	—
bandstructure.starting_wfc	Unmapped	—
bandstructure.time_setup_cpu1_end	Unmapped	—
bandstructure.per_process_mem	Unmapped	—
bandstructure.profiling	Unmapped	—
bandstructure.memory	Unmapped	—
bandstructure.output_datafile	Unmapped	—
bandstructure.charge_negative_spin	Unmapped	—
bandstructure.magnetic_moments	Unmapped	—
bandstructure.energies	Mapped	energies
bandstructure.energies.energy_total	Unmapped	—
bandstructure.energies.energy_total_harris_foulkes_estimate	Unmapped	—
bandstructure.energies.energy_total_accuracy_estimate	Unmapped	—
bandstructure.energies.energy_total_paw_all_electron	Unmapped	—
bandstructure.magnetization_total	Unmapped	—
bandstructure.magnetization_absolute	Unmapped	—
bandstructure.fermi_energy_shift	Unmapped	—
bandstructure.spin_pol	Unmapped	—
bandstructure.k_points	Unmapped	—
bandstructure.number_of_planewaves	Unmapped	—
bandstructure.band_energies	Unmapped	—
bandstructure.occupation_numbers	Unmapped	—
bandstructure.homo_lumo	Unmapped	—
bandstructure.fermi_energy	Unmapped	—
bandstructure.energy_contributions	Unmapped	—
bandstructure.magnetization_total	Unmapped	—
bandstructure.magnetization_absolute	Unmapped	—
bandstructure.convergence_iterations	Unmapped	—
bandstructure.forces	Unmapped	—
bandstructure.total_force	Unmapped	—
bandstructure.forces_dispersion	Unmapped	—
bandstructure.total_force_dispersion	Unmapped	—
bandstructure.stress	Unmapped	—
bandstructure.units	Unmapped	—
bandstructure.simulation_cell	Unmapped	—
bandstructure.reciprocal_cell_units	Unmapped	—
bandstructure.reciprocal_cell	Unmapped	—
bandstructure.labels_positions	Unmapped	—
bandstructure.starting_magnetization	Unmapped	—
bandstructure.exx_refine	Unmapped	—
bfgs_geometry_optimization	Unmapped	—
bfgs_geometry_optimization.final_energy	Unmapped	—
bfgs_geometry_optimization.convergence	Unmapped	—
bfgs_geometry_optimization.self_consistent	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.number	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.ecutwfc	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.beta	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.total_time	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.time	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.threshold	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.alpha_mix	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.ddv_scf	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.charge_negative_spin	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.magnetic_moments	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.energies	Mapped	energies
bfgs_geometry_optimization.self_consistent.iteration.energies.energy_total	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.energies.energy_total_harris_foulkes_estimate	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.energies.energy_total_accuracy_estimate	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.energies.energy_total_paw_all_electron	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.magnetization_total	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.magnetization_absolute	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.fermi_energy_shift	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.diagonalization_algorithm	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.diagonalization_ethr	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.diagonalization_iteration_avg	Unmapped	—
bfgs_geometry_optimization.self_consistent.iteration.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
bfgs_geometry_optimization.self_consistent.dispersion	Unmapped	—
bfgs_geometry_optimization.self_consistent.g_vector_sticks	Unmapped	—
bfgs_geometry_optimization.self_consistent.ibrav	Unmapped	—
bfgs_geometry_optimization.self_consistent.alat	Unmapped	—
bfgs_geometry_optimization.self_consistent.cell_volume	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_atoms	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_species	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_electrons	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_electrons.total	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_electrons.up	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_electrons.down	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_states	Unmapped	—
bfgs_geometry_optimization.self_consistent.wavefunction_cutoff	Unmapped	—
bfgs_geometry_optimization.self_consistent.density_cutoff	Unmapped	—
bfgs_geometry_optimization.self_consistent.fock_cutoff	Unmapped	—
bfgs_geometry_optimization.self_consistent.scf_threshold_energy_change	Unmapped	—
bfgs_geometry_optimization.self_consistent.potential_mixing_beta	Unmapped	—
bfgs_geometry_optimization.self_consistent.mixing_scheme	Unmapped	—
bfgs_geometry_optimization.self_consistent.xc_functional	Unmapped	—
bfgs_geometry_optimization.self_consistent.exact_exchange_fraction	Unmapped	—
bfgs_geometry_optimization.self_consistent.md_max_steps	Unmapped	—
bfgs_geometry_optimization.self_consistent.spin_orbit_mode	Unmapped	—
bfgs_geometry_optimization.self_consistent.berry_efield	Unmapped	—
bfgs_geometry_optimization.self_consistent.berry_efield.direction	Unmapped	—
bfgs_geometry_optimization.self_consistent.berry_efield.intensity	Unmapped	—
bfgs_geometry_optimization.self_consistent.berry_efield.strings	Unmapped	—
bfgs_geometry_optimization.self_consistent.berry_efield.niter	Unmapped	—
bfgs_geometry_optimization.self_consistent.assume_isolated	Unmapped	—
bfgs_geometry_optimization.self_consistent.celldm	Unmapped	—
bfgs_geometry_optimization.self_consistent.units	Unmapped	—
bfgs_geometry_optimization.self_consistent.simulation_cell	Unmapped	—
bfgs_geometry_optimization.self_consistent.reciprocal_cell_units	Unmapped	—
bfgs_geometry_optimization.self_consistent.reciprocal_cell	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.idx	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.label	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.filename	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.md5sum	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.type	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.valence	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.comment	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.n_radial_grid_points	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.integral_ndirections	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.integral_lmax_exact	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.augmentation_shape	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.ndmx	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.nbeta	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.beta	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.ncoefficients	Unmapped	—
bfgs_geometry_optimization.self_consistent.pseudopotential.rinner	Unmapped	—
bfgs_geometry_optimization.self_consistent.point_group	Unmapped	—
bfgs_geometry_optimization.self_consistent.atom_species_pp	Unmapped	—
bfgs_geometry_optimization.self_consistent.starting_magnetization	Unmapped	—
bfgs_geometry_optimization.self_consistent.md_cell_mass	Unmapped	—
bfgs_geometry_optimization.self_consistent.symmetry	Unmapped	—
bfgs_geometry_optimization.self_consistent.symmetry.nsymm	Unmapped	—
bfgs_geometry_optimization.self_consistent.symmetry.symm_inversion	Unmapped	—
bfgs_geometry_optimization.self_consistent.symmetry.nsymm_with_fractional_translation	Unmapped	—
bfgs_geometry_optimization.self_consistent.symmetry.nsymm_ignored	Unmapped	—
bfgs_geometry_optimization.self_consistent.labels_positions	Unmapped	—
bfgs_geometry_optimization.self_consistent.labels_positions.axes	Unmapped	—
bfgs_geometry_optimization.self_consistent.labels_positions.units	Unmapped	—
bfgs_geometry_optimization.self_consistent.labels_positions.labels	Unmapped	—
bfgs_geometry_optimization.self_consistent.labels_positions.positions	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.nk	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.gaussian_broadening	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.n_gauss	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.smearing	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.width	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.units	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.ik	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.points	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.wk	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points.warning	Unmapped	—
bfgs_geometry_optimization.self_consistent.dense_grid	Unmapped	—
bfgs_geometry_optimization.self_consistent.smooth_grid	Unmapped	—
bfgs_geometry_optimization.self_consistent.alpha_ewald	Unmapped	—
bfgs_geometry_optimization.self_consistent.core_charge_realspace	Unmapped	—
bfgs_geometry_optimization.self_consistent.input_occupation	Unmapped	—
bfgs_geometry_optimization.self_consistent.allocated_arrays	Unmapped	—
bfgs_geometry_optimization.self_consistent.temporary_arrays	Unmapped	—
bfgs_geometry_optimization.self_consistent.martyna_tuckerman_parameters	Unmapped	—
bfgs_geometry_optimization.self_consistent.core_charge_check	Unmapped	—
bfgs_geometry_optimization.self_consistent.input_potential_recalculated_file	Unmapped	—
bfgs_geometry_optimization.self_consistent.starting_density_file	Unmapped	—
bfgs_geometry_optimization.self_consistent.starting_potential	Unmapped	—
bfgs_geometry_optimization.self_consistent.starting_charge_negative	Unmapped	—
bfgs_geometry_optimization.self_consistent.initial_charge	Unmapped	—
bfgs_geometry_optimization.self_consistent.starting_wfc	Unmapped	—
bfgs_geometry_optimization.self_consistent.time_setup_cpu1_end	Unmapped	—
bfgs_geometry_optimization.self_consistent.per_process_mem	Unmapped	—
bfgs_geometry_optimization.self_consistent.profiling	Unmapped	—
bfgs_geometry_optimization.self_consistent.memory	Unmapped	—
bfgs_geometry_optimization.self_consistent.output_datafile	Unmapped	—
bfgs_geometry_optimization.self_consistent.charge_negative_spin	Unmapped	—
bfgs_geometry_optimization.self_consistent.magnetic_moments	Unmapped	—
bfgs_geometry_optimization.self_consistent.energies	Mapped	energies
bfgs_geometry_optimization.self_consistent.energies.energy_total	Unmapped	—
bfgs_geometry_optimization.self_consistent.energies.energy_total_harris_foulkes_estimate	Unmapped	—
bfgs_geometry_optimization.self_consistent.energies.energy_total_accuracy_estimate	Unmapped	—
bfgs_geometry_optimization.self_consistent.energies.energy_total_paw_all_electron	Unmapped	—
bfgs_geometry_optimization.self_consistent.magnetization_total	Unmapped	—
bfgs_geometry_optimization.self_consistent.magnetization_absolute	Unmapped	—
bfgs_geometry_optimization.self_consistent.fermi_energy_shift	Unmapped	—
bfgs_geometry_optimization.self_consistent.spin_pol	Unmapped	—
bfgs_geometry_optimization.self_consistent.k_points	Unmapped	—
bfgs_geometry_optimization.self_consistent.number_of_planewaves	Unmapped	—
bfgs_geometry_optimization.self_consistent.band_energies	Unmapped	—
bfgs_geometry_optimization.self_consistent.occupation_numbers	Unmapped	—
bfgs_geometry_optimization.self_consistent.homo_lumo	Unmapped	—
bfgs_geometry_optimization.self_consistent.fermi_energy	Unmapped	—
bfgs_geometry_optimization.self_consistent.energy_contributions	Unmapped	—
bfgs_geometry_optimization.self_consistent.magnetization_total	Unmapped	—
bfgs_geometry_optimization.self_consistent.magnetization_absolute	Unmapped	—
bfgs_geometry_optimization.self_consistent.convergence_iterations	Unmapped	—
bfgs_geometry_optimization.self_consistent.forces	Unmapped	—
bfgs_geometry_optimization.self_consistent.total_force	Unmapped	—
bfgs_geometry_optimization.self_consistent.forces_dispersion	Unmapped	—
bfgs_geometry_optimization.self_consistent.total_force_dispersion	Unmapped	—
bfgs_geometry_optimization.self_consistent.stress	Unmapped	—
bfgs_geometry_optimization.self_consistent.units	Unmapped	—
bfgs_geometry_optimization.self_consistent.simulation_cell	Unmapped	—
bfgs_geometry_optimization.self_consistent.reciprocal_cell_units	Unmapped	—
bfgs_geometry_optimization.self_consistent.reciprocal_cell	Unmapped	—
bfgs_geometry_optimization.self_consistent.labels_positions	Unmapped	—
bfgs_geometry_optimization.self_consistent.starting_magnetization	Unmapped	—
bfgs_geometry_optimization.self_consistent.exx_refine	Unmapped	—
bfgs_geometry_optimization.dynamics	Unmapped	—
molecular_dynamics	Unmapped	—
molecular_dynamics.diffusion_coefficients	Unmapped	—
molecular_dynamics.diffusion_coefficient_mean	Unmapped	—
molecular_dynamics.self_consistent	Unmapped	—
molecular_dynamics.self_consistent.iteration	Unmapped	—
molecular_dynamics.self_consistent.iteration.number	Unmapped	—
molecular_dynamics.self_consistent.iteration.ecutwfc	Unmapped	—
molecular_dynamics.self_consistent.iteration.beta	Unmapped	—
molecular_dynamics.self_consistent.iteration.total_time	Unmapped	—
molecular_dynamics.self_consistent.iteration.time	Unmapped	—
molecular_dynamics.self_consistent.iteration.threshold	Unmapped	—
molecular_dynamics.self_consistent.iteration.alpha_mix	Unmapped	—
molecular_dynamics.self_consistent.iteration.ddv_scf	Unmapped	—
molecular_dynamics.self_consistent.iteration.charge_negative_spin	Unmapped	—
molecular_dynamics.self_consistent.iteration.magnetic_moments	Unmapped	—
molecular_dynamics.self_consistent.iteration.energies	Mapped	energies
molecular_dynamics.self_consistent.iteration.energies.energy_total	Unmapped	—
molecular_dynamics.self_consistent.iteration.energies.energy_total_harris_foulkes_estimate	Unmapped	—
molecular_dynamics.self_consistent.iteration.energies.energy_total_accuracy_estimate	Unmapped	—
molecular_dynamics.self_consistent.iteration.energies.energy_total_paw_all_electron	Unmapped	—
molecular_dynamics.self_consistent.iteration.magnetization_total	Unmapped	—
molecular_dynamics.self_consistent.iteration.magnetization_absolute	Unmapped	—
molecular_dynamics.self_consistent.iteration.fermi_energy_shift	Unmapped	—
molecular_dynamics.self_consistent.iteration.diagonalization_algorithm	Unmapped	—
molecular_dynamics.self_consistent.iteration.diagonalization_ethr	Unmapped	—
molecular_dynamics.self_consistent.iteration.diagonalization_iteration_avg	Unmapped	—
molecular_dynamics.self_consistent.iteration.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
molecular_dynamics.self_consistent.dispersion	Unmapped	—
molecular_dynamics.self_consistent.g_vector_sticks	Unmapped	—
molecular_dynamics.self_consistent.ibrav	Unmapped	—
molecular_dynamics.self_consistent.alat	Unmapped	—
molecular_dynamics.self_consistent.cell_volume	Unmapped	—
molecular_dynamics.self_consistent.number_of_atoms	Unmapped	—
molecular_dynamics.self_consistent.number_of_species	Unmapped	—
molecular_dynamics.self_consistent.number_of_electrons	Unmapped	—
molecular_dynamics.self_consistent.number_of_electrons.total	Unmapped	—
molecular_dynamics.self_consistent.number_of_electrons.up	Unmapped	—
molecular_dynamics.self_consistent.number_of_electrons.down	Unmapped	—
molecular_dynamics.self_consistent.number_of_states	Unmapped	—
molecular_dynamics.self_consistent.wavefunction_cutoff	Unmapped	—
molecular_dynamics.self_consistent.density_cutoff	Unmapped	—
molecular_dynamics.self_consistent.fock_cutoff	Unmapped	—
molecular_dynamics.self_consistent.scf_threshold_energy_change	Unmapped	—
molecular_dynamics.self_consistent.potential_mixing_beta	Unmapped	—
molecular_dynamics.self_consistent.mixing_scheme	Unmapped	—
molecular_dynamics.self_consistent.xc_functional	Unmapped	—
molecular_dynamics.self_consistent.exact_exchange_fraction	Unmapped	—
molecular_dynamics.self_consistent.md_max_steps	Unmapped	—
molecular_dynamics.self_consistent.spin_orbit_mode	Unmapped	—
molecular_dynamics.self_consistent.berry_efield	Unmapped	—
molecular_dynamics.self_consistent.berry_efield.direction	Unmapped	—
molecular_dynamics.self_consistent.berry_efield.intensity	Unmapped	—
molecular_dynamics.self_consistent.berry_efield.strings	Unmapped	—
molecular_dynamics.self_consistent.berry_efield.niter	Unmapped	—
molecular_dynamics.self_consistent.assume_isolated	Unmapped	—
molecular_dynamics.self_consistent.celldm	Unmapped	—
molecular_dynamics.self_consistent.units	Unmapped	—
molecular_dynamics.self_consistent.simulation_cell	Unmapped	—
molecular_dynamics.self_consistent.reciprocal_cell_units	Unmapped	—
molecular_dynamics.self_consistent.reciprocal_cell	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.idx	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.label	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.filename	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.md5sum	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.type	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.valence	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.comment	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.n_radial_grid_points	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.integral_ndirections	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.integral_lmax_exact	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.augmentation_shape	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.ndmx	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.nbeta	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.beta	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.ncoefficients	Unmapped	—
molecular_dynamics.self_consistent.pseudopotential.rinner	Unmapped	—
molecular_dynamics.self_consistent.point_group	Unmapped	—
molecular_dynamics.self_consistent.atom_species_pp	Unmapped	—
molecular_dynamics.self_consistent.starting_magnetization	Unmapped	—
molecular_dynamics.self_consistent.md_cell_mass	Unmapped	—
molecular_dynamics.self_consistent.symmetry	Unmapped	—
molecular_dynamics.self_consistent.symmetry.nsymm	Unmapped	—
molecular_dynamics.self_consistent.symmetry.symm_inversion	Unmapped	—
molecular_dynamics.self_consistent.symmetry.nsymm_with_fractional_translation	Unmapped	—
molecular_dynamics.self_consistent.symmetry.nsymm_ignored	Unmapped	—
molecular_dynamics.self_consistent.labels_positions	Unmapped	—
molecular_dynamics.self_consistent.labels_positions.axes	Unmapped	—
molecular_dynamics.self_consistent.labels_positions.units	Unmapped	—
molecular_dynamics.self_consistent.labels_positions.labels	Unmapped	—
molecular_dynamics.self_consistent.labels_positions.positions	Unmapped	—
molecular_dynamics.self_consistent.k_points	Unmapped	—
molecular_dynamics.self_consistent.k_points.nk	Unmapped	—
molecular_dynamics.self_consistent.k_points.gaussian_broadening	Unmapped	—
molecular_dynamics.self_consistent.k_points.n_gauss	Unmapped	—
molecular_dynamics.self_consistent.k_points.smearing	Unmapped	—
molecular_dynamics.self_consistent.k_points.width	Unmapped	—
molecular_dynamics.self_consistent.k_points.units	Unmapped	—
molecular_dynamics.self_consistent.k_points.ik	Unmapped	—
molecular_dynamics.self_consistent.k_points.points	Unmapped	—
molecular_dynamics.self_consistent.k_points.wk	Unmapped	—
molecular_dynamics.self_consistent.k_points.warning	Unmapped	—
molecular_dynamics.self_consistent.dense_grid	Unmapped	—
molecular_dynamics.self_consistent.smooth_grid	Unmapped	—
molecular_dynamics.self_consistent.alpha_ewald	Unmapped	—
molecular_dynamics.self_consistent.core_charge_realspace	Unmapped	—
molecular_dynamics.self_consistent.input_occupation	Unmapped	—
molecular_dynamics.self_consistent.allocated_arrays	Unmapped	—
molecular_dynamics.self_consistent.temporary_arrays	Unmapped	—
molecular_dynamics.self_consistent.martyna_tuckerman_parameters	Unmapped	—
molecular_dynamics.self_consistent.core_charge_check	Unmapped	—
molecular_dynamics.self_consistent.input_potential_recalculated_file	Unmapped	—
molecular_dynamics.self_consistent.starting_density_file	Unmapped	—
molecular_dynamics.self_consistent.starting_potential	Unmapped	—
molecular_dynamics.self_consistent.starting_charge_negative	Unmapped	—
molecular_dynamics.self_consistent.initial_charge	Unmapped	—
molecular_dynamics.self_consistent.starting_wfc	Unmapped	—
molecular_dynamics.self_consistent.time_setup_cpu1_end	Unmapped	—
molecular_dynamics.self_consistent.per_process_mem	Unmapped	—
molecular_dynamics.self_consistent.profiling	Unmapped	—
molecular_dynamics.self_consistent.memory	Unmapped	—
molecular_dynamics.self_consistent.output_datafile	Unmapped	—
molecular_dynamics.self_consistent.charge_negative_spin	Unmapped	—
molecular_dynamics.self_consistent.magnetic_moments	Unmapped	—
molecular_dynamics.self_consistent.energies	Mapped	energies
molecular_dynamics.self_consistent.energies.energy_total	Unmapped	—
molecular_dynamics.self_consistent.energies.energy_total_harris_foulkes_estimate	Unmapped	—
molecular_dynamics.self_consistent.energies.energy_total_accuracy_estimate	Unmapped	—
molecular_dynamics.self_consistent.energies.energy_total_paw_all_electron	Unmapped	—
molecular_dynamics.self_consistent.magnetization_total	Unmapped	—
molecular_dynamics.self_consistent.magnetization_absolute	Unmapped	—
molecular_dynamics.self_consistent.fermi_energy_shift	Unmapped	—
molecular_dynamics.self_consistent.spin_pol	Unmapped	—
molecular_dynamics.self_consistent.k_points	Unmapped	—
molecular_dynamics.self_consistent.number_of_planewaves	Unmapped	—
molecular_dynamics.self_consistent.band_energies	Unmapped	—
molecular_dynamics.self_consistent.occupation_numbers	Unmapped	—
molecular_dynamics.self_consistent.homo_lumo	Unmapped	—
molecular_dynamics.self_consistent.fermi_energy	Unmapped	—
molecular_dynamics.self_consistent.energy_contributions	Unmapped	—
molecular_dynamics.self_consistent.magnetization_total	Unmapped	—
molecular_dynamics.self_consistent.magnetization_absolute	Unmapped	—
molecular_dynamics.self_consistent.convergence_iterations	Unmapped	—
molecular_dynamics.self_consistent.forces	Unmapped	—
molecular_dynamics.self_consistent.total_force	Unmapped	—
molecular_dynamics.self_consistent.forces_dispersion	Unmapped	—
molecular_dynamics.self_consistent.total_force_dispersion	Unmapped	—
molecular_dynamics.self_consistent.stress	Unmapped	—
molecular_dynamics.self_consistent.units	Unmapped	—
molecular_dynamics.self_consistent.simulation_cell	Unmapped	—
molecular_dynamics.self_consistent.reciprocal_cell_units	Unmapped	—
molecular_dynamics.self_consistent.reciprocal_cell	Unmapped	—
molecular_dynamics.self_consistent.labels_positions	Unmapped	—
molecular_dynamics.self_consistent.starting_magnetization	Unmapped	—
molecular_dynamics.self_consistent.exx_refine	Unmapped	—
molecular_dynamics.dynamics	Unmapped	—
damped_dynamics	Unmapped	—
damped_dynamics.self_consistent	Unmapped	—
damped_dynamics.self_consistent.iteration	Unmapped	—
damped_dynamics.self_consistent.iteration.number	Unmapped	—
damped_dynamics.self_consistent.iteration.ecutwfc	Unmapped	—
damped_dynamics.self_consistent.iteration.beta	Unmapped	—
damped_dynamics.self_consistent.iteration.total_time	Unmapped	—
damped_dynamics.self_consistent.iteration.time	Unmapped	—
damped_dynamics.self_consistent.iteration.threshold	Unmapped	—
damped_dynamics.self_consistent.iteration.alpha_mix	Unmapped	—
damped_dynamics.self_consistent.iteration.ddv_scf	Unmapped	—
damped_dynamics.self_consistent.iteration.charge_negative_spin	Unmapped	—
damped_dynamics.self_consistent.iteration.magnetic_moments	Unmapped	—
damped_dynamics.self_consistent.iteration.energies	Mapped	energies
damped_dynamics.self_consistent.iteration.energies.energy_total	Unmapped	—
damped_dynamics.self_consistent.iteration.energies.energy_total_harris_foulkes_estimate	Unmapped	—
damped_dynamics.self_consistent.iteration.energies.energy_total_accuracy_estimate	Unmapped	—
damped_dynamics.self_consistent.iteration.energies.energy_total_paw_all_electron	Unmapped	—
damped_dynamics.self_consistent.iteration.magnetization_total	Unmapped	—
damped_dynamics.self_consistent.iteration.magnetization_absolute	Unmapped	—
damped_dynamics.self_consistent.iteration.fermi_energy_shift	Unmapped	—
damped_dynamics.self_consistent.iteration.diagonalization_algorithm	Unmapped	—
damped_dynamics.self_consistent.iteration.diagonalization_ethr	Unmapped	—
damped_dynamics.self_consistent.iteration.diagonalization_iteration_avg	Unmapped	—
damped_dynamics.self_consistent.iteration.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
damped_dynamics.self_consistent.dispersion	Unmapped	—
damped_dynamics.self_consistent.g_vector_sticks	Unmapped	—
damped_dynamics.self_consistent.ibrav	Unmapped	—
damped_dynamics.self_consistent.alat	Unmapped	—
damped_dynamics.self_consistent.cell_volume	Unmapped	—
damped_dynamics.self_consistent.number_of_atoms	Unmapped	—
damped_dynamics.self_consistent.number_of_species	Unmapped	—
damped_dynamics.self_consistent.number_of_electrons	Unmapped	—
damped_dynamics.self_consistent.number_of_electrons.total	Unmapped	—
damped_dynamics.self_consistent.number_of_electrons.up	Unmapped	—
damped_dynamics.self_consistent.number_of_electrons.down	Unmapped	—
damped_dynamics.self_consistent.number_of_states	Unmapped	—
damped_dynamics.self_consistent.wavefunction_cutoff	Unmapped	—
damped_dynamics.self_consistent.density_cutoff	Unmapped	—
damped_dynamics.self_consistent.fock_cutoff	Unmapped	—
damped_dynamics.self_consistent.scf_threshold_energy_change	Unmapped	—
damped_dynamics.self_consistent.potential_mixing_beta	Unmapped	—
damped_dynamics.self_consistent.mixing_scheme	Unmapped	—
damped_dynamics.self_consistent.xc_functional	Unmapped	—
damped_dynamics.self_consistent.exact_exchange_fraction	Unmapped	—
damped_dynamics.self_consistent.md_max_steps	Unmapped	—
damped_dynamics.self_consistent.spin_orbit_mode	Unmapped	—
damped_dynamics.self_consistent.berry_efield	Unmapped	—
damped_dynamics.self_consistent.berry_efield.direction	Unmapped	—
damped_dynamics.self_consistent.berry_efield.intensity	Unmapped	—
damped_dynamics.self_consistent.berry_efield.strings	Unmapped	—
damped_dynamics.self_consistent.berry_efield.niter	Unmapped	—
damped_dynamics.self_consistent.assume_isolated	Unmapped	—
damped_dynamics.self_consistent.celldm	Unmapped	—
damped_dynamics.self_consistent.units	Unmapped	—
damped_dynamics.self_consistent.simulation_cell	Unmapped	—
damped_dynamics.self_consistent.reciprocal_cell_units	Unmapped	—
damped_dynamics.self_consistent.reciprocal_cell	Unmapped	—
damped_dynamics.self_consistent.pseudopotential	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.idx	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.label	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.filename	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.md5sum	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.type	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.valence	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.comment	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.n_radial_grid_points	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.integral_ndirections	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.integral_lmax_exact	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.augmentation_shape	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.ndmx	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.nbeta	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.beta	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.ncoefficients	Unmapped	—
damped_dynamics.self_consistent.pseudopotential.rinner	Unmapped	—
damped_dynamics.self_consistent.point_group	Unmapped	—
damped_dynamics.self_consistent.atom_species_pp	Unmapped	—
damped_dynamics.self_consistent.starting_magnetization	Unmapped	—
damped_dynamics.self_consistent.md_cell_mass	Unmapped	—
damped_dynamics.self_consistent.symmetry	Unmapped	—
damped_dynamics.self_consistent.symmetry.nsymm	Unmapped	—
damped_dynamics.self_consistent.symmetry.symm_inversion	Unmapped	—
damped_dynamics.self_consistent.symmetry.nsymm_with_fractional_translation	Unmapped	—
damped_dynamics.self_consistent.symmetry.nsymm_ignored	Unmapped	—
damped_dynamics.self_consistent.labels_positions	Unmapped	—
damped_dynamics.self_consistent.labels_positions.axes	Unmapped	—
damped_dynamics.self_consistent.labels_positions.units	Unmapped	—
damped_dynamics.self_consistent.labels_positions.labels	Unmapped	—
damped_dynamics.self_consistent.labels_positions.positions	Unmapped	—
damped_dynamics.self_consistent.k_points	Unmapped	—
damped_dynamics.self_consistent.k_points.nk	Unmapped	—
damped_dynamics.self_consistent.k_points.gaussian_broadening	Unmapped	—
damped_dynamics.self_consistent.k_points.n_gauss	Unmapped	—
damped_dynamics.self_consistent.k_points.smearing	Unmapped	—
damped_dynamics.self_consistent.k_points.width	Unmapped	—
damped_dynamics.self_consistent.k_points.units	Unmapped	—
damped_dynamics.self_consistent.k_points.ik	Unmapped	—
damped_dynamics.self_consistent.k_points.points	Unmapped	—
damped_dynamics.self_consistent.k_points.wk	Unmapped	—
damped_dynamics.self_consistent.k_points.warning	Unmapped	—
damped_dynamics.self_consistent.dense_grid	Unmapped	—
damped_dynamics.self_consistent.smooth_grid	Unmapped	—
damped_dynamics.self_consistent.alpha_ewald	Unmapped	—
damped_dynamics.self_consistent.core_charge_realspace	Unmapped	—
damped_dynamics.self_consistent.input_occupation	Unmapped	—
damped_dynamics.self_consistent.allocated_arrays	Unmapped	—
damped_dynamics.self_consistent.temporary_arrays	Unmapped	—
damped_dynamics.self_consistent.martyna_tuckerman_parameters	Unmapped	—
damped_dynamics.self_consistent.core_charge_check	Unmapped	—
damped_dynamics.self_consistent.input_potential_recalculated_file	Unmapped	—
damped_dynamics.self_consistent.starting_density_file	Unmapped	—
damped_dynamics.self_consistent.starting_potential	Unmapped	—
damped_dynamics.self_consistent.starting_charge_negative	Unmapped	—
damped_dynamics.self_consistent.initial_charge	Unmapped	—
damped_dynamics.self_consistent.starting_wfc	Unmapped	—
damped_dynamics.self_consistent.time_setup_cpu1_end	Unmapped	—
damped_dynamics.self_consistent.per_process_mem	Unmapped	—
damped_dynamics.self_consistent.profiling	Unmapped	—
damped_dynamics.self_consistent.memory	Unmapped	—
damped_dynamics.self_consistent.output_datafile	Unmapped	—
damped_dynamics.self_consistent.charge_negative_spin	Unmapped	—
damped_dynamics.self_consistent.magnetic_moments	Unmapped	—
damped_dynamics.self_consistent.energies	Mapped	energies
damped_dynamics.self_consistent.energies.energy_total	Unmapped	—
damped_dynamics.self_consistent.energies.energy_total_harris_foulkes_estimate	Unmapped	—
damped_dynamics.self_consistent.energies.energy_total_accuracy_estimate	Unmapped	—
damped_dynamics.self_consistent.energies.energy_total_paw_all_electron	Unmapped	—
damped_dynamics.self_consistent.magnetization_total	Unmapped	—
damped_dynamics.self_consistent.magnetization_absolute	Unmapped	—
damped_dynamics.self_consistent.fermi_energy_shift	Unmapped	—
damped_dynamics.self_consistent.spin_pol	Unmapped	—
damped_dynamics.self_consistent.k_points	Unmapped	—
damped_dynamics.self_consistent.number_of_planewaves	Unmapped	—
damped_dynamics.self_consistent.band_energies	Unmapped	—
damped_dynamics.self_consistent.occupation_numbers	Unmapped	—
damped_dynamics.self_consistent.homo_lumo	Unmapped	—
damped_dynamics.self_consistent.fermi_energy	Unmapped	—
damped_dynamics.self_consistent.energy_contributions	Unmapped	—
damped_dynamics.self_consistent.magnetization_total	Unmapped	—
damped_dynamics.self_consistent.magnetization_absolute	Unmapped	—
damped_dynamics.self_consistent.convergence_iterations	Unmapped	—
damped_dynamics.self_consistent.forces	Unmapped	—
damped_dynamics.self_consistent.total_force	Unmapped	—
damped_dynamics.self_consistent.forces_dispersion	Unmapped	—
damped_dynamics.self_consistent.total_force_dispersion	Unmapped	—
damped_dynamics.self_consistent.stress	Unmapped	—
damped_dynamics.self_consistent.units	Unmapped	—
damped_dynamics.self_consistent.simulation_cell	Unmapped	—
damped_dynamics.self_consistent.reciprocal_cell_units	Unmapped	—
damped_dynamics.self_consistent.reciprocal_cell	Unmapped	—
damped_dynamics.self_consistent.labels_positions	Unmapped	—
damped_dynamics.self_consistent.starting_magnetization	Unmapped	—
damped_dynamics.self_consistent.exx_refine	Unmapped	—
damped_dynamics.dynamics	Unmapped	—
langevin_dynamics	Unmapped	—
langevin_dynamics.self_consistent	Unmapped	—
langevin_dynamics.self_consistent.iteration	Unmapped	—
langevin_dynamics.self_consistent.iteration.number	Unmapped	—
langevin_dynamics.self_consistent.iteration.ecutwfc	Unmapped	—
langevin_dynamics.self_consistent.iteration.beta	Unmapped	—
langevin_dynamics.self_consistent.iteration.total_time	Unmapped	—
langevin_dynamics.self_consistent.iteration.time	Unmapped	—
langevin_dynamics.self_consistent.iteration.threshold	Unmapped	—
langevin_dynamics.self_consistent.iteration.alpha_mix	Unmapped	—
langevin_dynamics.self_consistent.iteration.ddv_scf	Unmapped	—
langevin_dynamics.self_consistent.iteration.charge_negative_spin	Unmapped	—
langevin_dynamics.self_consistent.iteration.magnetic_moments	Unmapped	—
langevin_dynamics.self_consistent.iteration.energies	Mapped	energies
langevin_dynamics.self_consistent.iteration.energies.energy_total	Unmapped	—
langevin_dynamics.self_consistent.iteration.energies.energy_total_harris_foulkes_estimate	Unmapped	—
langevin_dynamics.self_consistent.iteration.energies.energy_total_accuracy_estimate	Unmapped	—
langevin_dynamics.self_consistent.iteration.energies.energy_total_paw_all_electron	Unmapped	—
langevin_dynamics.self_consistent.iteration.magnetization_total	Unmapped	—
langevin_dynamics.self_consistent.iteration.magnetization_absolute	Unmapped	—
langevin_dynamics.self_consistent.iteration.fermi_energy_shift	Unmapped	—
langevin_dynamics.self_consistent.iteration.diagonalization_algorithm	Unmapped	—
langevin_dynamics.self_consistent.iteration.diagonalization_ethr	Unmapped	—
langevin_dynamics.self_consistent.iteration.diagonalization_iteration_avg	Unmapped	—
langevin_dynamics.self_consistent.iteration.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
langevin_dynamics.self_consistent.dispersion	Unmapped	—
langevin_dynamics.self_consistent.g_vector_sticks	Unmapped	—
langevin_dynamics.self_consistent.ibrav	Unmapped	—
langevin_dynamics.self_consistent.alat	Unmapped	—
langevin_dynamics.self_consistent.cell_volume	Unmapped	—
langevin_dynamics.self_consistent.number_of_atoms	Unmapped	—
langevin_dynamics.self_consistent.number_of_species	Unmapped	—
langevin_dynamics.self_consistent.number_of_electrons	Unmapped	—
langevin_dynamics.self_consistent.number_of_electrons.total	Unmapped	—
langevin_dynamics.self_consistent.number_of_electrons.up	Unmapped	—
langevin_dynamics.self_consistent.number_of_electrons.down	Unmapped	—
langevin_dynamics.self_consistent.number_of_states	Unmapped	—
langevin_dynamics.self_consistent.wavefunction_cutoff	Unmapped	—
langevin_dynamics.self_consistent.density_cutoff	Unmapped	—
langevin_dynamics.self_consistent.fock_cutoff	Unmapped	—
langevin_dynamics.self_consistent.scf_threshold_energy_change	Unmapped	—
langevin_dynamics.self_consistent.potential_mixing_beta	Unmapped	—
langevin_dynamics.self_consistent.mixing_scheme	Unmapped	—
langevin_dynamics.self_consistent.xc_functional	Unmapped	—
langevin_dynamics.self_consistent.exact_exchange_fraction	Unmapped	—
langevin_dynamics.self_consistent.md_max_steps	Unmapped	—
langevin_dynamics.self_consistent.spin_orbit_mode	Unmapped	—
langevin_dynamics.self_consistent.berry_efield	Unmapped	—
langevin_dynamics.self_consistent.berry_efield.direction	Unmapped	—
langevin_dynamics.self_consistent.berry_efield.intensity	Unmapped	—
langevin_dynamics.self_consistent.berry_efield.strings	Unmapped	—
langevin_dynamics.self_consistent.berry_efield.niter	Unmapped	—
langevin_dynamics.self_consistent.assume_isolated	Unmapped	—
langevin_dynamics.self_consistent.celldm	Unmapped	—
langevin_dynamics.self_consistent.units	Unmapped	—
langevin_dynamics.self_consistent.simulation_cell	Unmapped	—
langevin_dynamics.self_consistent.reciprocal_cell_units	Unmapped	—
langevin_dynamics.self_consistent.reciprocal_cell	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.idx	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.label	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.filename	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.md5sum	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.type	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.valence	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.comment	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.n_radial_grid_points	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.integral_ndirections	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.integral_lmax_exact	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.augmentation_shape	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.ndmx	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.nbeta	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.beta	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.ncoefficients	Unmapped	—
langevin_dynamics.self_consistent.pseudopotential.rinner	Unmapped	—
langevin_dynamics.self_consistent.point_group	Unmapped	—
langevin_dynamics.self_consistent.atom_species_pp	Unmapped	—
langevin_dynamics.self_consistent.starting_magnetization	Unmapped	—
langevin_dynamics.self_consistent.md_cell_mass	Unmapped	—
langevin_dynamics.self_consistent.symmetry	Unmapped	—
langevin_dynamics.self_consistent.symmetry.nsymm	Unmapped	—
langevin_dynamics.self_consistent.symmetry.symm_inversion	Unmapped	—
langevin_dynamics.self_consistent.symmetry.nsymm_with_fractional_translation	Unmapped	—
langevin_dynamics.self_consistent.symmetry.nsymm_ignored	Unmapped	—
langevin_dynamics.self_consistent.labels_positions	Unmapped	—
langevin_dynamics.self_consistent.labels_positions.axes	Unmapped	—
langevin_dynamics.self_consistent.labels_positions.units	Unmapped	—
langevin_dynamics.self_consistent.labels_positions.labels	Unmapped	—
langevin_dynamics.self_consistent.labels_positions.positions	Unmapped	—
langevin_dynamics.self_consistent.k_points	Unmapped	—
langevin_dynamics.self_consistent.k_points.nk	Unmapped	—
langevin_dynamics.self_consistent.k_points.gaussian_broadening	Unmapped	—
langevin_dynamics.self_consistent.k_points.n_gauss	Unmapped	—
langevin_dynamics.self_consistent.k_points.smearing	Unmapped	—
langevin_dynamics.self_consistent.k_points.width	Unmapped	—
langevin_dynamics.self_consistent.k_points.units	Unmapped	—
langevin_dynamics.self_consistent.k_points.ik	Unmapped	—
langevin_dynamics.self_consistent.k_points.points	Unmapped	—
langevin_dynamics.self_consistent.k_points.wk	Unmapped	—
langevin_dynamics.self_consistent.k_points.warning	Unmapped	—
langevin_dynamics.self_consistent.dense_grid	Unmapped	—
langevin_dynamics.self_consistent.smooth_grid	Unmapped	—
langevin_dynamics.self_consistent.alpha_ewald	Unmapped	—
langevin_dynamics.self_consistent.core_charge_realspace	Unmapped	—
langevin_dynamics.self_consistent.input_occupation	Unmapped	—
langevin_dynamics.self_consistent.allocated_arrays	Unmapped	—
langevin_dynamics.self_consistent.temporary_arrays	Unmapped	—
langevin_dynamics.self_consistent.martyna_tuckerman_parameters	Unmapped	—
langevin_dynamics.self_consistent.core_charge_check	Unmapped	—
langevin_dynamics.self_consistent.input_potential_recalculated_file	Unmapped	—
langevin_dynamics.self_consistent.starting_density_file	Unmapped	—
langevin_dynamics.self_consistent.starting_potential	Unmapped	—
langevin_dynamics.self_consistent.starting_charge_negative	Unmapped	—
langevin_dynamics.self_consistent.initial_charge	Unmapped	—
langevin_dynamics.self_consistent.starting_wfc	Unmapped	—
langevin_dynamics.self_consistent.time_setup_cpu1_end	Unmapped	—
langevin_dynamics.self_consistent.per_process_mem	Unmapped	—
langevin_dynamics.self_consistent.profiling	Unmapped	—
langevin_dynamics.self_consistent.memory	Unmapped	—
langevin_dynamics.self_consistent.output_datafile	Unmapped	—
langevin_dynamics.self_consistent.charge_negative_spin	Unmapped	—
langevin_dynamics.self_consistent.magnetic_moments	Unmapped	—
langevin_dynamics.self_consistent.energies	Mapped	energies
langevin_dynamics.self_consistent.energies.energy_total	Unmapped	—
langevin_dynamics.self_consistent.energies.energy_total_harris_foulkes_estimate	Unmapped	—
langevin_dynamics.self_consistent.energies.energy_total_accuracy_estimate	Unmapped	—
langevin_dynamics.self_consistent.energies.energy_total_paw_all_electron	Unmapped	—
langevin_dynamics.self_consistent.magnetization_total	Unmapped	—
langevin_dynamics.self_consistent.magnetization_absolute	Unmapped	—
langevin_dynamics.self_consistent.fermi_energy_shift	Unmapped	—
langevin_dynamics.self_consistent.spin_pol	Unmapped	—
langevin_dynamics.self_consistent.k_points	Unmapped	—
langevin_dynamics.self_consistent.number_of_planewaves	Unmapped	—
langevin_dynamics.self_consistent.band_energies	Unmapped	—
langevin_dynamics.self_consistent.occupation_numbers	Unmapped	—
langevin_dynamics.self_consistent.homo_lumo	Unmapped	—
langevin_dynamics.self_consistent.fermi_energy	Unmapped	—
langevin_dynamics.self_consistent.energy_contributions	Unmapped	—
langevin_dynamics.self_consistent.magnetization_total	Unmapped	—
langevin_dynamics.self_consistent.magnetization_absolute	Unmapped	—
langevin_dynamics.self_consistent.convergence_iterations	Unmapped	—
langevin_dynamics.self_consistent.forces	Unmapped	—
langevin_dynamics.self_consistent.total_force	Unmapped	—
langevin_dynamics.self_consistent.forces_dispersion	Unmapped	—
langevin_dynamics.self_consistent.total_force_dispersion	Unmapped	—
langevin_dynamics.self_consistent.stress	Unmapped	—
langevin_dynamics.self_consistent.units	Unmapped	—
langevin_dynamics.self_consistent.simulation_cell	Unmapped	—
langevin_dynamics.self_consistent.reciprocal_cell_units	Unmapped	—
langevin_dynamics.self_consistent.reciprocal_cell	Unmapped	—
langevin_dynamics.self_consistent.labels_positions	Unmapped	—
langevin_dynamics.self_consistent.starting_magnetization	Unmapped	—
langevin_dynamics.self_consistent.exx_refine	Unmapped	—
langevin_dynamics.dynamics	Unmapped	—
vcs_wentzcovitch_damped_minimization	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.number	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.ecutwfc	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.beta	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.total_time	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.time	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.threshold	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.alpha_mix	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.ddv_scf	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.charge_negative_spin	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.magnetic_moments	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.energies	Mapped	energies
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.energies.energy_total	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.energies.energy_total_harris_foulkes_estimate	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.energies.energy_total_accuracy_estimate	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.energies.energy_total_paw_all_electron	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.magnetization_total	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.magnetization_absolute	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.fermi_energy_shift	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.diagonalization_algorithm	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.diagonalization_ethr	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.diagonalization_iteration_avg	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.iteration.diagonalization_c_bands_n_unconverged_eigenvalues	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.dispersion	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.g_vector_sticks	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.ibrav	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.alat	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.cell_volume	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_atoms	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_species	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_electrons	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_electrons.total	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_electrons.up	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_electrons.down	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_states	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.wavefunction_cutoff	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.density_cutoff	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.fock_cutoff	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.scf_threshold_energy_change	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.potential_mixing_beta	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.mixing_scheme	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.xc_functional	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.exact_exchange_fraction	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.md_max_steps	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.spin_orbit_mode	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.berry_efield	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.berry_efield.direction	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.berry_efield.intensity	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.berry_efield.strings	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.berry_efield.niter	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.assume_isolated	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.celldm	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.units	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.simulation_cell	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.reciprocal_cell_units	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.reciprocal_cell	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.idx	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.label	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.filename	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.md5sum	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.type	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.valence	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.comment	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.n_radial_grid_points	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.integral_ndirections	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.integral_lmax_exact	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.augmentation_shape	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.ndmx	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.nbeta	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.beta	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.ncoefficients	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.pseudopotential.rinner	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.point_group	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.atom_species_pp	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.starting_magnetization	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.md_cell_mass	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.symmetry	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.symmetry.nsymm	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.symmetry.symm_inversion	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.symmetry.nsymm_with_fractional_translation	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.symmetry.nsymm_ignored	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.labels_positions	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.labels_positions.axes	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.labels_positions.units	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.labels_positions.labels	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.labels_positions.positions	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.nk	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.gaussian_broadening	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.n_gauss	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.smearing	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.width	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.units	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.ik	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.points	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.wk	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points.warning	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.dense_grid	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.smooth_grid	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.alpha_ewald	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.core_charge_realspace	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.input_occupation	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.allocated_arrays	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.temporary_arrays	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.martyna_tuckerman_parameters	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.core_charge_check	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.input_potential_recalculated_file	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.starting_density_file	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.starting_potential	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.starting_charge_negative	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.initial_charge	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.starting_wfc	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.time_setup_cpu1_end	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.per_process_mem	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.profiling	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.memory	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.output_datafile	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.charge_negative_spin	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.magnetic_moments	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.energies	Mapped	energies
vcs_wentzcovitch_damped_minimization.self_consistent.energies.energy_total	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.energies.energy_total_harris_foulkes_estimate	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.energies.energy_total_accuracy_estimate	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.energies.energy_total_paw_all_electron	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.magnetization_total	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.magnetization_absolute	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.fermi_energy_shift	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.spin_pol	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.k_points	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.number_of_planewaves	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.band_energies	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.occupation_numbers	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.homo_lumo	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.fermi_energy	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.energy_contributions	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.magnetization_total	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.magnetization_absolute	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.convergence_iterations	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.forces	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.total_force	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.forces_dispersion	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.total_force_dispersion	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.stress	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.units	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.simulation_cell	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.reciprocal_cell_units	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.reciprocal_cell	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.labels_positions	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.starting_magnetization	Unmapped	—
vcs_wentzcovitch_damped_minimization.self_consistent.exx_refine	Unmapped	—
vcs_wentzcovitch_damped_minimization.dynamics	Unmapped	—
end_date_time	Unmapped	—
job_done	Unmapped	—

Quantum ESPRESSO / DOS output

Coverage: Not available. A reliable coverage report cannot be generated because this parser does not expose reportable file-parser quantities.

Quantum ESPRESSO / EPW

Summary: 122 mapped, 43 unmapped quantities (73.94% coverage).

File-parser quantity	Status	Archive mapper source
header	Mapped	header header.program_name_version header.start_date_time header.xc_functional
header.program_name_version	Mapped	header header.program_name_version
header.start_date_time	Mapped	header header.start_date_time
header.compile_parallel_version	Mapped	header
header.nthreads	Mapped	header
header.nproc	Mapped	header
header.npool	Mapped	header
header.input_filename	Mapped	header
header.save_directory	Mapped	header
header.ntypx	Mapped	header
header.npk	Mapped	header
header.lmaxx	Mapped	header
header.nchix	Mapped	header
header.ndmx	Mapped	header
header.nbrx	Mapped	header
header.pseudopotential_report	Mapped	header
header.pseudopotential_report.species	Mapped	header
header.pseudopotential_report.version	Mapped	header
header.pseudopotential_report.contents	Mapped	header
header.gamma_algorithms	Mapped	header
header.diagonalization_algorithm	Mapped	header
header.atom_radii	Mapped	header
header.input_positions_cell_dirname	Mapped	header
header.supercell	Mapped	header
header.renormalized_wavefunction	Mapped	header
header.exchange_correlation	Mapped	header
header.dispersion	Mapped	header
header.g_vector_sticks	Mapped	header
header.ibrav	Mapped	header
header.alat	Mapped	header get_periodic_boundary_conditions(alat) get_value(alat)
header.cell_volume	Mapped	header
header.number_of_atoms	Mapped	header
header.number_of_species	Mapped	header
header.number_of_electrons	Mapped	header
header.number_of_electrons.total	Mapped	header
header.number_of_electrons.up	Mapped	header
header.number_of_electrons.down	Mapped	header
header.number_of_states	Mapped	header
header.wavefunction_cutoff	Mapped	header
header.density_cutoff	Mapped	header
header.fock_cutoff	Mapped	header
header.scf_threshold_energy_change	Mapped	header
header.potential_mixing_beta	Mapped	header
header.mixing_scheme	Mapped	header
header.xc_functional	Mapped	header header.xc_functional
header.exact_exchange_fraction	Mapped	header
header.md_max_steps	Mapped	header
header.spin_orbit_mode	Mapped	header
header.berry_efield	Mapped	header
header.berry_efield.direction	Mapped	header
header.berry_efield.intensity	Mapped	header
header.berry_efield.strings	Mapped	header
header.berry_efield.niter	Mapped	header
header.assume_isolated	Mapped	header
header.celldm	Mapped	header
header.units	Mapped	header
header.simulation_cell	Mapped	header
header.reciprocal_cell_units	Mapped	header
header.reciprocal_cell	Mapped	header
header.pseudopotential	Mapped	header
header.pseudopotential.idx	Mapped	header
header.pseudopotential.label	Mapped	header
header.pseudopotential.filename	Mapped	header
header.pseudopotential.md5sum	Mapped	header
header.pseudopotential.type	Mapped	header
header.pseudopotential.valence	Mapped	header
header.pseudopotential.comment	Mapped	header
header.pseudopotential.n_radial_grid_points	Mapped	header
header.pseudopotential.integral_ndirections	Mapped	header
header.pseudopotential.integral_lmax_exact	Mapped	header
header.pseudopotential.augmentation_shape	Mapped	header
header.pseudopotential.ndmx	Mapped	header
header.pseudopotential.nbeta	Mapped	header
header.pseudopotential.beta	Mapped	header
header.pseudopotential.ncoefficients	Mapped	header
header.pseudopotential.rinner	Mapped	header
header.point_group	Mapped	header
header.atom_species_pp	Mapped	header
header.starting_magnetization	Mapped	header
header.md_cell_mass	Mapped	header
header.symmetry	Mapped	header
header.symmetry.nsymm	Mapped	header
header.symmetry.symm_inversion	Mapped	header
header.symmetry.nsymm_with_fractional_translation	Mapped	header
header.symmetry.nsymm_ignored	Mapped	header
header.labels_positions	Mapped	header
header.labels_positions.axes	Mapped	header
header.labels_positions.units	Mapped	header
header.labels_positions.labels	Mapped	header
header.labels_positions.positions	Mapped	header
header.k_points	Mapped	header
header.k_points.nk	Mapped	header
header.k_points.gaussian_broadening	Mapped	header
header.k_points.n_gauss	Mapped	header
header.k_points.smearing	Mapped	header
header.k_points.width	Mapped	header
header.k_points.units	Mapped	header
header.k_points.ik	Mapped	header
header.k_points.points	Mapped	header
header.k_points.wk	Mapped	header
header.k_points.warning	Mapped	header
header.dense_grid	Mapped	header
header.smooth_grid	Mapped	header
header.alpha_ewald	Mapped	header
header.core_charge_realspace	Mapped	header
header.input_occupation	Mapped	header
header.allocated_arrays	Mapped	header
header.temporary_arrays	Mapped	header
header.martyna_tuckerman_parameters	Mapped	header
header.core_charge_check	Mapped	header
header.input_potential_recalculated_file	Mapped	header
header.starting_density_file	Mapped	header
header.starting_potential	Mapped	header
header.starting_charge_negative	Mapped	header
header.initial_charge	Mapped	header
header.starting_wfc	Mapped	header
header.time_setup_cpu1_end	Mapped	header
header.per_process_mem	Mapped	header
header.profiling	Mapped	header
header.memory	Mapped	header
header.output_datafile	Mapped	header
header.restart	Mapped	header
irreducible_q_point	Unmapped	—
irreducible_q_point.n_symmetries	Unmapped	—
irreducible_q_point.n_q_star	Unmapped	—
irreducible_q_point.q_star	Unmapped	—
n_ws_vectors_electrons	Unmapped	—
n_ws_vectors_phonons	Unmapped	—
n_ws_vectors_electron_phonon	Unmapped	—
n_max_cores	Unmapped	—
use_ws	Unmapped	—
q_mesh	Unmapped	—
n_q_mesh	Unmapped	—
k_mesh	Unmapped	—
n_k_mesh	Unmapped	—
n_max_kpoints_per_pool	Unmapped	—
e_fermi_coarse_grid	Unmapped	—
n_electrons	Unmapped	—
e_fermi	Unmapped	—
self_energy_migdal_approximation	Unmapped	—
self_energy_migdal_approximation.fermi_surface_thickness	Unmapped	—
self_energy_migdal_approximation.golden_rule_t	Unmapped	—
self_energy_migdal_approximation.gaussian_broadening	Unmapped	—
self_energy_migdal_approximation.n_gauss	Unmapped	—
self_energy_migdal_approximation.dos_ef	Unmapped	—
self_energy_migdal_approximation.e_fermi	Unmapped	—
self_energy_migdal_approximation.self_energy	Unmapped	—
self_energy_migdal_approximation.self_energy.ismear	Unmapped	—
self_energy_migdal_approximation.self_energy.iq	Unmapped	—
self_energy_migdal_approximation.self_energy.coord	Unmapped	—
self_energy_migdal_approximation.self_energy.wt	Unmapped	—
self_energy_migdal_approximation.self_energy.temp	Unmapped	—
self_energy_migdal_approximation.self_energy.lambda_gamma_omega	Unmapped	—
self_energy_migdal_approximation.self_energy.lambda_gamma_omega_tr	Unmapped	—
self_energy_migdal_approximation.self_energy.lambda_tot	Unmapped	—
self_energy_migdal_approximation.self_energy.lambda_tot_tr	Unmapped	—
eliashberg_spectral_function_migdal_approximation	Unmapped	—
eliashberg_spectral_function_migdal_approximation.lambda	Unmapped	—
eliashberg_spectral_function_migdal_approximation.lambda_tr	Unmapped	—
eliashberg_spectral_function_migdal_approximation.logavg	Unmapped	—
eliashberg_spectral_function_migdal_approximation.l_a2f	Unmapped	—
eliashberg_spectral_function_migdal_approximation.mu_tc	Unmapped	—
eliashberg_spectral_function_migdal_approximation.timing	Unmapped	—
end_date_time	Unmapped	—
job_done	Unmapped	—

Quantum ESPRESSO / XSpectra

Summary: 131 mapped, 20 unmapped quantities (86.75% coverage).

File-parser quantity	Status	Archive mapper source
header	Mapped	header header.program_name_version header.start_date_time header.xc_functional
header.program_name_version	Mapped	header header.program_name_version
header.start_date_time	Mapped	header header.start_date_time
header.compile_parallel_version	Mapped	header
header.nthreads	Mapped	header
header.nproc	Mapped	header
header.npool	Mapped	header
header.input_filename	Mapped	header
header.save_directory	Mapped	header
header.ntypx	Mapped	header
header.npk	Mapped	header
header.lmaxx	Mapped	header
header.nchix	Mapped	header
header.ndmx	Mapped	header
header.nbrx	Mapped	header
header.pseudopotential_report	Mapped	header
header.pseudopotential_report.species	Mapped	header
header.pseudopotential_report.version	Mapped	header
header.pseudopotential_report.contents	Mapped	header
header.gamma_algorithms	Mapped	header
header.diagonalization_algorithm	Mapped	header
header.atom_radii	Mapped	header
header.input_positions_cell_dirname	Mapped	header
header.supercell	Mapped	header
header.renormalized_wavefunction	Mapped	header
header.exchange_correlation	Mapped	header
header.dispersion	Mapped	header
header.g_vector_sticks	Mapped	header
header.ibrav	Mapped	header
header.alat	Mapped	header get_periodic_boundary_conditions(alat) get_value(alat)
header.cell_volume	Mapped	header
header.number_of_atoms	Mapped	header
header.number_of_species	Mapped	header
header.number_of_electrons	Mapped	header
header.number_of_electrons.total	Mapped	header
header.number_of_electrons.up	Mapped	header
header.number_of_electrons.down	Mapped	header
header.number_of_states	Mapped	header
header.wavefunction_cutoff	Mapped	header
header.density_cutoff	Mapped	header
header.fock_cutoff	Mapped	header
header.scf_threshold_energy_change	Mapped	header
header.potential_mixing_beta	Mapped	header
header.mixing_scheme	Mapped	header
header.xc_functional	Mapped	header header.xc_functional
header.exact_exchange_fraction	Mapped	header
header.md_max_steps	Mapped	header
header.spin_orbit_mode	Mapped	header
header.berry_efield	Mapped	header
header.berry_efield.direction	Mapped	header
header.berry_efield.intensity	Mapped	header
header.berry_efield.strings	Mapped	header
header.berry_efield.niter	Mapped	header
header.assume_isolated	Mapped	header
header.celldm	Mapped	header
header.units	Mapped	header
header.simulation_cell	Mapped	header
header.reciprocal_cell_units	Mapped	header
header.reciprocal_cell	Mapped	header
header.pseudopotential	Mapped	header
header.pseudopotential.idx	Mapped	header
header.pseudopotential.label	Mapped	header
header.pseudopotential.filename	Mapped	header
header.pseudopotential.md5sum	Mapped	header
header.pseudopotential.type	Mapped	header
header.pseudopotential.valence	Mapped	header
header.pseudopotential.comment	Mapped	header
header.pseudopotential.n_radial_grid_points	Mapped	header
header.pseudopotential.integral_ndirections	Mapped	header
header.pseudopotential.integral_lmax_exact	Mapped	header
header.pseudopotential.augmentation_shape	Mapped	header
header.pseudopotential.ndmx	Mapped	header
header.pseudopotential.nbeta	Mapped	header
header.pseudopotential.beta	Mapped	header
header.pseudopotential.ncoefficients	Mapped	header
header.pseudopotential.rinner	Mapped	header
header.point_group	Mapped	header
header.atom_species_pp	Mapped	header
header.starting_magnetization	Mapped	header
header.md_cell_mass	Mapped	header
header.symmetry	Mapped	header
header.symmetry.nsymm	Mapped	header
header.symmetry.symm_inversion	Mapped	header
header.symmetry.nsymm_with_fractional_translation	Mapped	header
header.symmetry.nsymm_ignored	Mapped	header
header.labels_positions	Mapped	header
header.labels_positions.axes	Mapped	header
header.labels_positions.units	Mapped	header
header.labels_positions.labels	Mapped	header
header.labels_positions.positions	Mapped	header
header.k_points	Mapped	header
header.k_points.nk	Mapped	header
header.k_points.gaussian_broadening	Mapped	header
header.k_points.n_gauss	Mapped	header
header.k_points.smearing	Mapped	header
header.k_points.width	Mapped	header
header.k_points.units	Mapped	header
header.k_points.ik	Mapped	header
header.k_points.points	Mapped	header
header.k_points.wk	Mapped	header
header.k_points.warning	Mapped	header
header.dense_grid	Mapped	header
header.smooth_grid	Mapped	header
header.alpha_ewald	Mapped	header
header.core_charge_realspace	Mapped	header
header.input_occupation	Mapped	header
header.allocated_arrays	Mapped	header
header.temporary_arrays	Mapped	header
header.martyna_tuckerman_parameters	Mapped	header
header.core_charge_check	Mapped	header
header.input_potential_recalculated_file	Mapped	header
header.starting_density_file	Mapped	header
header.starting_potential	Mapped	header
header.starting_charge_negative	Mapped	header
header.initial_charge	Mapped	header
header.starting_wfc	Mapped	header
header.time_setup_cpu1_end	Mapped	header
header.per_process_mem	Mapped	header
header.profiling	Mapped	header
header.memory	Mapped	header
header.output_datafile	Mapped	header
header.xspectra_calculation	Mapped	header
header.xspectra_xepsilon	Mapped	header
header.xspectra_xonly_plot	Mapped	header
header.xspectra_filecore	Mapped	header
header.xspectra_main_plot_parameters	Mapped	header
header.xspectra_main_plot_parameters.key_val	Mapped	header
header.homo	Mapped	header
header.lumo	Mapped	header
header.fermi_energy	Mapped	header
header.potential_file	Mapped	header
xanes	Unmapped	—
xanes.algorithm	Unmapped	—
xanes.step_1	Unmapped	—
xanes.step_1.k_calculation	Unmapped	—
xanes.step_1.k_calculation.k_point	Unmapped	—
xanes.step_1.k_calculation.norm_initial_vector	Unmapped	—
xanes.step_1.k_calculation.converged	Unmapped	—
xanes.step_1.k_calculation.converged	Unmapped	—
xanes.step_1.k_calculation.n_iter_error	Unmapped	—
xanes.step_1.k_calculation.n_iter_error	Unmapped	—
xanes.step_2	Unmapped	—
xanes.step_2.energy_zero	Unmapped	—
xanes.step_2.xemin	Unmapped	—
xanes.step_2.xemax	Unmapped	—
xanes.step_2.xnepoint	Unmapped	—
xanes.step_2.broadening_parameter	Unmapped	—
xanes.step_2.energy_core_level	Unmapped	—
xanes.step_2.file	Unmapped	—
end_date_time	Unmapped	—
job_done	Unmapped	—

Quantum ESPRESSO / GIPAW

Summary: 2 mapped, 127 unmapped quantities (1.55% coverage).

File-parser quantity	Status	Archive mapper source
header	Unmapped	—
header.program_name_version	Unmapped	—
header.start_date_time	Unmapped	—
header.compile_parallel_version	Unmapped	—
header.nthreads	Unmapped	—
header.nproc	Unmapped	—
header.npool	Unmapped	—
header.input_filename	Unmapped	—
header.save_directory	Unmapped	—
header.ntypx	Unmapped	—
header.npk	Unmapped	—
header.lmaxx	Unmapped	—
header.nchix	Unmapped	—
header.ndmx	Unmapped	—
header.nbrx	Unmapped	—
header.pseudopotential_report	Unmapped	—
header.pseudopotential_report.species	Unmapped	—
header.pseudopotential_report.version	Unmapped	—
header.pseudopotential_report.contents	Unmapped	—
header.gamma_algorithms	Unmapped	—
header.diagonalization_algorithm	Unmapped	—
header.atom_radii	Unmapped	—
header.input_positions_cell_dirname	Unmapped	—
header.supercell	Unmapped	—
header.renormalized_wavefunction	Unmapped	—
header.exchange_correlation	Unmapped	—
header.dispersion	Unmapped	—
header.g_vector_sticks	Unmapped	—
header.ibrav	Unmapped	—
header.alat	Unmapped	—
header.cell_volume	Unmapped	—
header.number_of_atoms	Unmapped	—
header.number_of_species	Unmapped	—
header.number_of_electrons	Unmapped	—
header.number_of_electrons.total	Unmapped	—
header.number_of_electrons.up	Unmapped	—
header.number_of_electrons.down	Unmapped	—
header.number_of_states	Unmapped	—
header.wavefunction_cutoff	Unmapped	—
header.density_cutoff	Unmapped	—
header.fock_cutoff	Unmapped	—
header.scf_threshold_energy_change	Unmapped	—
header.potential_mixing_beta	Unmapped	—
header.mixing_scheme	Unmapped	—
header.xc_functional	Unmapped	—
header.exact_exchange_fraction	Unmapped	—
header.md_max_steps	Unmapped	—
header.spin_orbit_mode	Unmapped	—
header.berry_efield	Unmapped	—
header.berry_efield.direction	Unmapped	—
header.berry_efield.intensity	Unmapped	—
header.berry_efield.strings	Unmapped	—
header.berry_efield.niter	Unmapped	—
header.assume_isolated	Unmapped	—
header.celldm	Unmapped	—
header.units	Unmapped	—
header.simulation_cell	Unmapped	—
header.reciprocal_cell_units	Unmapped	—
header.reciprocal_cell	Unmapped	—
header.pseudopotential	Unmapped	—
header.pseudopotential.idx	Unmapped	—
header.pseudopotential.label	Unmapped	—
header.pseudopotential.filename	Unmapped	—
header.pseudopotential.md5sum	Unmapped	—
header.pseudopotential.type	Unmapped	—
header.pseudopotential.valence	Unmapped	—
header.pseudopotential.comment	Unmapped	—
header.pseudopotential.n_radial_grid_points	Unmapped	—
header.pseudopotential.integral_ndirections	Unmapped	—
header.pseudopotential.integral_lmax_exact	Unmapped	—
header.pseudopotential.augmentation_shape	Unmapped	—
header.pseudopotential.ndmx	Unmapped	—
header.pseudopotential.nbeta	Unmapped	—
header.pseudopotential.beta	Unmapped	—
header.pseudopotential.ncoefficients	Unmapped	—
header.pseudopotential.rinner	Unmapped	—
header.point_group	Unmapped	—
header.atom_species_pp	Unmapped	—
header.starting_magnetization	Unmapped	—
header.md_cell_mass	Unmapped	—
header.symmetry	Unmapped	—
header.symmetry.nsymm	Unmapped	—
header.symmetry.symm_inversion	Unmapped	—
header.symmetry.nsymm_with_fractional_translation	Unmapped	—
header.symmetry.nsymm_ignored	Unmapped	—
header.labels_positions	Unmapped	—
header.labels_positions.axes	Unmapped	—
header.labels_positions.units	Unmapped	—
header.labels_positions.labels	Unmapped	—
header.labels_positions.positions	Unmapped	—
header.k_points	Unmapped	—
header.k_points.nk	Unmapped	—
header.k_points.gaussian_broadening	Unmapped	—
header.k_points.n_gauss	Unmapped	—
header.k_points.smearing	Unmapped	—
header.k_points.width	Unmapped	—
header.k_points.units	Unmapped	—
header.k_points.ik	Unmapped	—
header.k_points.points	Unmapped	—
header.k_points.wk	Unmapped	—
header.k_points.warning	Unmapped	—
header.dense_grid	Unmapped	—
header.smooth_grid	Unmapped	—
header.alpha_ewald	Unmapped	—
header.core_charge_realspace	Unmapped	—
header.input_occupation	Unmapped	—
header.allocated_arrays	Unmapped	—
header.temporary_arrays	Unmapped	—
header.martyna_tuckerman_parameters	Unmapped	—
header.core_charge_check	Unmapped	—
header.input_potential_recalculated_file	Unmapped	—
header.starting_density_file	Unmapped	—
header.starting_potential	Unmapped	—
header.starting_charge_negative	Unmapped	—
header.initial_charge	Unmapped	—
header.starting_wfc	Unmapped	—
header.time_setup_cpu1_end	Unmapped	—
header.per_process_mem	Unmapped	—
header.profiling	Unmapped	—
header.memory	Unmapped	—
header.output_datafile	Unmapped	—
ms_list	Unmapped	—
chi_bare_pGv	Unmapped	—
chi_bare_vGv	Unmapped	—
efg	Unmapped	—
hyperfine_dipolar	Mapped	hyperfine_dipolar.value
hyperfine_fermi_contact	Mapped	hyperfine_fermi_contact.value
delta_g_total_paratec	Unmapped	—
delta_g_total	Unmapped	—

VASP / OUTCAR

Summary: 22 mapped, 8 unmapped quantities (73.33% coverage).

File-parser quantity	Status	Archive mapper source
calculation	Mapped	calculation calculation.delta_energies_total calculation.durations calculation.eigenvalues calculation.energies calculation.energies.name calculation.energies_total calculation.forces calculation.lattice_vectors calculation.name calculation.positions_forces
calculation.scf_iteration	Mapped	calculation
calculation.scf_iteration.energy_total	Mapped	calculation
calculation.scf_iteration.energy_entropy0	Mapped	calculation
calculation.scf_iteration.energy_T0	Mapped	calculation
calculation.scf_iteration.energy_components	Mapped	calculation
calculation.scf_iteration.time	Mapped	calculation
calculation.energies	Mapped	calculation calculation.energies calculation.energies.name
calculation.energies.energy_total	Mapped	calculation calculation.energies
calculation.energies.energy_entropy0	Mapped	calculation calculation.energies
calculation.energies.energy_T0	Mapped	calculation calculation.energies
calculation.stress	Mapped	calculation
calculation.positions_forces	Mapped	calculation calculation.positions_forces
calculation.lattice_vectors	Mapped	calculation calculation.lattice_vectors
calculation.converged	Mapped	calculation
calculation.fermi_energy	Mapped	calculation
calculation.eigenvalues	Mapped	calculation calculation.eigenvalues
calculation.convergence	Mapped	calculation
calculation.time	Mapped	calculation
header	Mapped	header
parameters	Mapped	parameters
ions_per_type	Unmapped	—
species	Unmapped	—
kpoints	Mapped	kpoints.multiplicities kpoints.points kpoints.weights
nbands	Unmapped	—
lattice_vectors	Unmapped	—
positions	Unmapped	—
positions	Unmapped	—
response_functions	Unmapped	—
response_functions.input_parameters	Unmapped	—

VASP / vasprun.xml

Coverage: Not available. A reliable coverage report cannot be generated because this parser does not expose reportable file-parser quantities.

Yambo / OUT

Summary: 138 mapped, 85 unmapped quantities (61.88% coverage).

File-parser quantity	Status	Archive mapper source
version	Mapped	version
hash	Unmapped	—
build	Unmapped	—
date_start	Mapped	date_start
cpu_files_io	Unmapped	—
cpu_files_io.parameters	Unmapped	—
cpu_files_io.input	Unmapped	—
cpu_files_io.input.key_value	Unmapped	—
cpu_files_io.input.file	Unmapped	—
cpu_files_io.input.sn	Unmapped	—
core_variables_setup	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.fermi	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.conduction	Mapped	conduction core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.valence	Mapped	core_variables_setup.energies_occupations valence get_outputs(valence)
core_variables_setup.energies_occupations.valence_conduction	Mapped	core_variables_setup.energies_occupations valence_conduction get_outputs(valence_conduction)
core_variables_setup.energies_occupations.x_yambo_filled_bands	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_empty_bands	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_electronic_temperature	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_bosonic_temperature	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_finite_temperature_mode	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_electronic_density	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.states_summary	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_indirect_gaps	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_direct_gaps	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_indirect_gap	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_direct_gap	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_direct_gap_kpoint	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.x_yambo_indirect_gap_kpoints	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.eigenenergies	Mapped	core_variables_setup.energies_occupations
core_variables_setup.energies_occupations.eigenenergies.energies	Mapped	core_variables_setup.energies_occupations get_outputs(energies)
core_variables_setup.energies_occupations.eigenenergies.kpoints	Mapped	core_variables_setup.energies_occupations get_outputs(kpoints)
core_variables_setup.energies_occupations.eigenenergies.kpoints_weights	Mapped	core_variables_setup.energies_occupations
transferred_momenta	Mapped	transferred_momenta
transferred_momenta.input	Mapped	transferred_momenta
transferred_momenta.input.key_value	Mapped	transferred_momenta
transferred_momenta.input.file	Mapped	transferred_momenta
transferred_momenta.input.sn	Mapped	transferred_momenta
transferred_momenta.qpoints	Mapped	transferred_momenta
transferred_momenta.module	Mapped	transferred_momenta
transferred_momenta.module.dipoles	Mapped	transferred_momenta
transferred_momenta.module.dipoles.input	Mapped	transferred_momenta
transferred_momenta.module.dipoles.input.key_value	Mapped	transferred_momenta
transferred_momenta.module.dipoles.input.file	Mapped	transferred_momenta
transferred_momenta.module.dipoles.input.sn	Mapped	transferred_momenta
transferred_momenta.module.dipoles.output	Mapped	transferred_momenta
transferred_momenta.module.dipoles.output.key_value	Mapped	transferred_momenta
transferred_momenta.module.dipoles.output.file	Mapped	transferred_momenta
transferred_momenta.module.dipoles.output.sn	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.output	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.output.key_value	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.output.file	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.output.sn	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.x_yambo_plane_waves_vxc	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.x_yambo_plane_waves_exs	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.x_yambo_mesh_size	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.energy_xc	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.corrections	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.corrections.band	Mapped	transferred_momenta get_outputs(band)
transferred_momenta.module.local_xc_nonlocal_fock.corrections.band_sp	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.fermi	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.conduction	Mapped	conduction transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.valence	Mapped	transferred_momenta valence get_outputs(valence)
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.valence_conduction	Mapped	transferred_momenta valence_conduction get_outputs(valence_conduction)
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_filled_bands	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_empty_bands	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_electronic_temperature	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_bosonic_temperature	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_finite_temperature_mode	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_electronic_density	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.states_summary	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_indirect_gaps	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_direct_gaps	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_indirect_gap	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_direct_gap	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_direct_gap_kpoint	Mapped	transferred_momenta
transferred_momenta.module.local_xc_nonlocal_fock.hf_occupations.x_yambo_indirect_gap_kpoints	Mapped	transferred_momenta
transferred_momenta.module.dynamic_dielectric_matrix	Mapped	transferred_momenta
transferred_momenta.module.dynamic_dielectric_matrix.output	Mapped	transferred_momenta
transferred_momenta.module.dynamic_dielectric_matrix.output.key_value	Mapped	transferred_momenta
transferred_momenta.module.dynamic_dielectric_matrix.output.file	Mapped	transferred_momenta
transferred_momenta.module.dynamic_dielectric_matrix.output.sn	Mapped	transferred_momenta
transferred_momenta.module.dynamic_dielectric_matrix.x_yambo_mesh_size	Mapped	transferred_momenta
transferred_momenta.module.bare_xc	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.output	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.output.key_value	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.output.file	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.output.sn	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.xc_hf_dft	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.xc_hf_dft.band	Mapped	transferred_momenta get_outputs(band)
transferred_momenta.module.bare_xc.hf_occupations	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.fermi	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.conduction	Mapped	conduction transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.valence	Mapped	transferred_momenta valence get_outputs(valence)
transferred_momenta.module.bare_xc.hf_occupations.valence_conduction	Mapped	transferred_momenta valence_conduction get_outputs(valence_conduction)
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_filled_bands	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_empty_bands	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_electronic_temperature	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_bosonic_temperature	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_finite_temperature_mode	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_electronic_density	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.states_summary	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_indirect_gaps	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_direct_gaps	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_indirect_gap	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_direct_gap	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_direct_gap_kpoint	Mapped	transferred_momenta
transferred_momenta.module.bare_xc.hf_occupations.x_yambo_indirect_gap_kpoints	Mapped	transferred_momenta
transferred_momenta.module.dyson	Mapped	transferred_momenta
transferred_momenta.module.dyson.qp_properties	Mapped	transferred_momenta get_outputs(qp_properties)
transferred_momenta.module.dyson.qp_properties.qp_energy	Mapped	transferred_momenta get_outputs(qp_energy)
transferred_momenta.module.dyson.qp_properties.qp_energy.band	Mapped	transferred_momenta get_outputs(band)
transferred_momenta.module.dyson.qp_properties.qp_energy.kpoint	Mapped	transferred_momenta
transferred_momenta.module.dyson.qp_properties.output	Mapped	transferred_momenta
transferred_momenta.module.dyson.qp_properties.output.key_value	Mapped	transferred_momenta
transferred_momenta.module.dyson.qp_properties.output.file	Mapped	transferred_momenta
transferred_momenta.module.dyson.qp_properties.output.sn	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.x_yambo_bands_range	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.x_yambo_g_damping	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.x_yambo_mesh_size	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.input	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.input.key_value	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.input.file	Mapped	transferred_momenta
transferred_momenta.module.dyson.g0w0.input.sn	Mapped	transferred_momenta
transferred_momenta.qp_properties	Mapped	transferred_momenta get_outputs(qp_properties)
transferred_momenta.qp_properties.qp_energy	Mapped	transferred_momenta get_outputs(qp_energy)
transferred_momenta.qp_properties.qp_energy.band	Mapped	transferred_momenta get_outputs(band)
transferred_momenta.qp_properties.qp_energy.kpoint	Mapped	transferred_momenta
transferred_momenta.qp_properties.output	Mapped	transferred_momenta
transferred_momenta.qp_properties.output.key_value	Mapped	transferred_momenta
transferred_momenta.qp_properties.output.file	Mapped	transferred_momenta
transferred_momenta.qp_properties.output.sn	Mapped	transferred_momenta
module	Unmapped	—
module.dipoles	Unmapped	—
module.dipoles.input	Unmapped	—
module.dipoles.input.key_value	Unmapped	—
module.dipoles.input.file	Unmapped	—
module.dipoles.input.sn	Unmapped	—
module.dipoles.output	Unmapped	—
module.dipoles.output.key_value	Unmapped	—
module.dipoles.output.file	Unmapped	—
module.dipoles.output.sn	Unmapped	—
module.local_xc_nonlocal_fock	Unmapped	—
module.local_xc_nonlocal_fock.output	Unmapped	—
module.local_xc_nonlocal_fock.output.key_value	Unmapped	—
module.local_xc_nonlocal_fock.output.file	Unmapped	—
module.local_xc_nonlocal_fock.output.sn	Unmapped	—
module.local_xc_nonlocal_fock.x_yambo_plane_waves_vxc	Unmapped	—
module.local_xc_nonlocal_fock.x_yambo_plane_waves_exs	Unmapped	—
module.local_xc_nonlocal_fock.x_yambo_mesh_size	Unmapped	—
module.local_xc_nonlocal_fock.energy_xc	Unmapped	—
module.local_xc_nonlocal_fock.corrections	Unmapped	—
module.local_xc_nonlocal_fock.corrections.band	Mapped	get_outputs(band)
module.local_xc_nonlocal_fock.corrections.band_sp	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.fermi	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.conduction	Mapped	conduction
module.local_xc_nonlocal_fock.hf_occupations.valence	Mapped	valence get_outputs(valence)
module.local_xc_nonlocal_fock.hf_occupations.valence_conduction	Mapped	valence_conduction get_outputs(valence_conduction)
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_filled_bands	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_empty_bands	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_electronic_temperature	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_bosonic_temperature	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_finite_temperature_mode	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_electronic_density	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.states_summary	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_indirect_gaps	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_direct_gaps	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_indirect_gap	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_direct_gap	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_direct_gap_kpoint	Unmapped	—
module.local_xc_nonlocal_fock.hf_occupations.x_yambo_indirect_gap_kpoints	Unmapped	—
module.dynamic_dielectric_matrix	Unmapped	—
module.dynamic_dielectric_matrix.output	Unmapped	—
module.dynamic_dielectric_matrix.output.key_value	Unmapped	—
module.dynamic_dielectric_matrix.output.file	Unmapped	—
module.dynamic_dielectric_matrix.output.sn	Unmapped	—
module.dynamic_dielectric_matrix.x_yambo_mesh_size	Unmapped	—
module.bare_xc	Unmapped	—
module.bare_xc.output	Unmapped	—
module.bare_xc.output.key_value	Unmapped	—
module.bare_xc.output.file	Unmapped	—
module.bare_xc.output.sn	Unmapped	—
module.bare_xc.xc_hf_dft	Unmapped	—
module.bare_xc.xc_hf_dft.band	Mapped	get_outputs(band)
module.bare_xc.hf_occupations	Unmapped	—
module.bare_xc.hf_occupations.fermi	Unmapped	—
module.bare_xc.hf_occupations.conduction	Mapped	conduction
module.bare_xc.hf_occupations.valence	Mapped	valence get_outputs(valence)
module.bare_xc.hf_occupations.valence_conduction	Mapped	valence_conduction get_outputs(valence_conduction)
module.bare_xc.hf_occupations.x_yambo_filled_bands	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_empty_bands	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_electronic_temperature	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_bosonic_temperature	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_finite_temperature_mode	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_electronic_density	Unmapped	—
module.bare_xc.hf_occupations.states_summary	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_indirect_gaps	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_direct_gaps	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_indirect_gap	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_direct_gap	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_direct_gap_kpoint	Unmapped	—
module.bare_xc.hf_occupations.x_yambo_indirect_gap_kpoints	Unmapped	—
module.dyson	Unmapped	—
module.dyson.qp_properties	Mapped	get_outputs(qp_properties)
module.dyson.qp_properties.qp_energy	Mapped	get_outputs(qp_energy)
module.dyson.qp_properties.qp_energy.band	Mapped	get_outputs(band)
module.dyson.qp_properties.qp_energy.kpoint	Unmapped	—
module.dyson.qp_properties.output	Unmapped	—
module.dyson.qp_properties.output.key_value	Unmapped	—
module.dyson.qp_properties.output.file	Unmapped	—
module.dyson.qp_properties.output.sn	Unmapped	—
module.dyson.g0w0	Unmapped	—
module.dyson.g0w0.x_yambo_bands_range	Unmapped	—
module.dyson.g0w0.x_yambo_g_damping	Unmapped	—
module.dyson.g0w0.x_yambo_mesh_size	Unmapped	—
module.dyson.g0w0.input	Unmapped	—
module.dyson.g0w0.input.key_value	Unmapped	—
module.dyson.g0w0.input.file	Unmapped	—
module.dyson.g0w0.input.sn	Unmapped	—

Wannier90 / wout

Summary: 14 mapped, 9 unmapped quantities (60.87% coverage).

File-parser quantity	Status	Archive mapper source
version	Mapped	version
lattice_vectors	Mapped	lattice_vectors
reciprocal_lattice_vectors	Unmapped	—
structure	Mapped	structure structure.positions
structure.labels	Mapped	structure
structure.positions	Mapped	structure structure.positions
k_mesh	Mapped	k_mesh.grid k_mesh.k_points k_mesh.n_points
k_mesh.n_points	Mapped	k_mesh.n_points
k_mesh.grid	Mapped	k_mesh.grid
k_mesh.k_points	Mapped	k_mesh.k_points
k_line_path	Mapped	k_line_path.names k_line_path.values
k_line_path.high_symm_name	Unmapped	—
k_line_path.high_symm_value	Unmapped	—
Nwannier	Unmapped	—
Nband	Unmapped	—
Niter	Mapped	Niter
conv_tol	Unmapped	—
energy_windows	Mapped	energy_windows.inner energy_windows.outer
energy_windows.outer	Mapped	energy_windows.outer
energy_windows.inner	Mapped	energy_windows.inner
n_k_segments	Unmapped	—
div_first_k_segment	Unmapped	—
band_segments_points	Unmapped	—

Wannier90 / win

Summary: 1 mapped, 1 unmapped quantities (50.00% coverage).

File-parser quantity	Status	Archive mapper source
energy_fermi	Unmapped	—
projections	Mapped	projections projections.projection projections.projections projections.projections.projection

Wannier90 / hr

Summary: 2 mapped, 0 unmapped quantities (100.00% coverage).

File-parser quantity	Status	Archive mapper source
degeneracy_factors	Mapped	degeneracy_factors get_hoppings(degeneracy_factors)
hoppings	Mapped	get_hoppings(hoppings)

Skipped parser specifications

The following parsers could not be represented by a reliable file-parser quantity mapping report because they use custom archive-writing logic or do not expose reportable quantities. No coverage value was generated for them:

• LAMMPS
• Phonopy
• GPAW / GPW
• LOBSTER / COXPCAR
• Quantum ESPRESSO / phonon
• Yambo / NetCDF