class ReconstructingInstrument(MSection): name = Quantity(type=str, description='') version = Quantity(type=str, description='') uuid = Quantity(type=str, description='') section_component = SubSection(sub_section=ReconstructingComponent) section_coordinate_system = SubSection( sub_section=ReconstructingCoordinateSystem)
class section_run(public.section_run): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) x_nwchem_section_start_information = SubSection( sub_section=SectionProxy('x_nwchem_section_start_information'), repeats=True, a_legacy=LegacyDefinition(name='x_nwchem_section_start_information')) x_nwchem_section_geometry = SubSection( sub_section=SectionProxy('x_nwchem_section_geometry'), repeats=True, a_legacy=LegacyDefinition(name='x_nwchem_section_geometry')) x_nwchem_section_geo_opt_module = SubSection( sub_section=SectionProxy('x_nwchem_section_geo_opt_module'), repeats=True, a_legacy=LegacyDefinition(name='x_nwchem_section_geo_opt_module')) x_nwchem_section_qmd_module = SubSection( sub_section=SectionProxy('x_nwchem_section_qmd_module'), repeats=True, a_legacy=LegacyDefinition(name='x_nwchem_section_qmd_module'))
class section_run(public.section_run): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) x_qbox_nodename = Quantity( type=str, shape=[], description=''' compute node ''', a_legacy=LegacyDefinition(name='x_qbox_nodename')) x_qbox_section_dipole = SubSection( sub_section=SectionProxy('x_qbox_section_dipole'), repeats=True, a_legacy=LegacyDefinition(name='x_qbox_section_dipole')) x_qbox_section_efield = SubSection( sub_section=SectionProxy('x_qbox_section_efield'), repeats=True, a_legacy=LegacyDefinition(name='x_qbox_section_efield')) x_qbox_section_MLWF = SubSection( sub_section=SectionProxy('x_qbox_section_MLWF'), repeats=True, a_legacy=LegacyDefinition(name='x_qbox_section_MLWF'))
class Metadata(MSection): section_sample = SubSection(sub_section=Sample, repeats=True) section_experiment = SubSection(sub_section=Experiment, repeats=True) section_instrument = SubSection(sub_section=Instrument, repeats=True) section_data_header = SubSection(sub_section=DataHeader, repeats=True) section_origin = SubSection(sub_section=Origin, repeats=True) notes = Quantity(type=str, categories=[UserProvided])
class section_frame_sequence(public.section_frame_sequence): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_frame_sequence')) x_cpmd_section_geo_opt_initialization = SubSection( sub_section=SectionProxy('x_cpmd_section_geo_opt_initialization'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_initialization')) x_cpmd_section_geo_opt_step = SubSection( sub_section=SectionProxy('x_cpmd_section_geo_opt_step'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_step'))
class section_single_configuration_calculation(public.section_single_configuration_calculation): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_single_configuration_calculation')) x_cpmd_section_scf = SubSection( sub_section=SectionProxy('x_cpmd_section_scf'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_scf')) x_cpmd_section_final_results = SubSection( sub_section=SectionProxy('x_cpmd_section_final_results'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_final_results'))
class x_abinit_section_dataset(abinit_autogenerated.x_abinit_section_dataset): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='x_abinit_section_dataset')) x_abinit_geometry_optimization_converged = Quantity( type=str, shape=[], description=''' Determines whether a geometry optimization is converged. ''', a_legacy=LegacyDefinition( name='x_abinit_geometry_optimization_converged')) x_abinit_eig_filename = Quantity( type=str, shape=[], description=''' Name of file where the eigenvalues were written to. ''', a_legacy=LegacyDefinition(name='x_abinit_eig_filename')) x_abinit_section_dataset_header = SubSection( sub_section=SectionProxy('x_abinit_section_dataset_header'), repeats=True, a_legacy=LegacyDefinition(name='x_abinit_section_dataset_header'))
class section_run(public.section_run): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) x_gamess_program_execution_date = Quantity( type=str, shape=[], description=''' - ''', a_legacy=LegacyDefinition(name='x_gamess_program_execution_date')) x_gamess_program_implementation = Quantity( type=str, shape=[], description=''' - ''', a_legacy=LegacyDefinition(name='x_gamess_program_implementation')) x_gamess_section_geometry_optimization_info = SubSection( sub_section=SectionProxy( 'x_gamess_section_geometry_optimization_info'), repeats=True, a_legacy=LegacyDefinition( name='x_gamess_section_geometry_optimization_info'))
class section_method(public.section_method): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method')) x_molcas_method_name = Quantity( type=str, shape=[], description=''' Molcas method name (without UHF; see x_molcas_uhf) ''', a_legacy=LegacyDefinition(name='x_molcas_method_name')) x_molcas_uhf = Quantity(type=bool, shape=[], description=''' If the Molcas method is UHF. ''', a_legacy=LegacyDefinition(name='x_molcas_uhf')) x_molcas_section_basis = SubSection( sub_section=SectionProxy('x_molcas_section_basis'), repeats=True, a_legacy=LegacyDefinition(name='x_molcas_section_basis'))
class section_method(public.section_method): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method')) x_nwchem_xc_functional_shortcut = Quantity( type=str, shape=[], description=''' Shorcut for a XC functional definition. ''', categories=[ public.settings_potential_energy_surface, public.settings_XC, public.settings_XC_functional ], a_legacy=LegacyDefinition(name='x_nwchem_xc_functional_shortcut')) x_nwchem_electron_spin_restriction = Quantity( type=str, shape=[], description=''' Electron spin restriction. ''', a_legacy=LegacyDefinition(name='x_nwchem_electron_spin_restriction')) x_nwchem_section_xc_part = SubSection( sub_section=SectionProxy('x_nwchem_section_xc_part'), repeats=True, a_legacy=LegacyDefinition(name='x_nwchem_section_xc_part'))
class section_single_configuration_calculation( public.section_single_configuration_calculation): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition( name='section_single_configuration_calculation')) x_molcas_slapaf_grad_norm = Quantity( type=np.dtype(np.float64), shape=[], description=''' Molcas slapaf (geometry optimization) grad (force) norm ''', a_legacy=LegacyDefinition(name='x_molcas_slapaf_grad_norm')) x_molcas_slapaf_grad_max = Quantity( type=np.dtype(np.float64), shape=[], description=''' Molcas slapaf (geometry optimization) grad (force) max ''', a_legacy=LegacyDefinition(name='x_molcas_slapaf_grad_max')) x_molcas_section_frequency = SubSection( sub_section=SectionProxy('x_molcas_section_frequency'), repeats=True, a_legacy=LegacyDefinition(name='x_molcas_section_frequency'))
class section_method(public.section_method): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method')) x_gulp_number_of_species = Quantity( type=int, shape=[], description=''' Number of species in GULP ''', a_legacy=LegacyDefinition(name='x_gulp_number_of_species')) x_gulp_species_charge = Quantity( type=np.dtype(np.float64), shape=['x_gulp_number_of_species'], description=''' Number of species in GULP ''', a_legacy=LegacyDefinition(name='x_gulp_species_charge')) x_gulp_section_forcefield = SubSection( sub_section=SectionProxy('x_gulp_section_forcefield'), repeats=True, a_legacy=LegacyDefinition(name='x_gulp_section_forcefield'))
class RangingData(MSection): #section_profiling = SubSection(sub_section=ExecutionDetails) section_ion_species = SubSection(sub_section=IonSpecies) ion_labels = Quantity( type=np.dtype(np.uint8), description='ID resolving which atoms were ranged as which ion species' )
class section_single_configuration_calculation( public.section_single_configuration_calculation): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition( name='section_single_configuration_calculation')) x_gamess_section_atom_forces = SubSection( sub_section=SectionProxy('x_gamess_section_atom_forces'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_atom_forces')) x_gamess_section_ci = SubSection( sub_section=SectionProxy('x_gamess_section_ci'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_ci')) x_gamess_section_coupled_cluster = SubSection( sub_section=SectionProxy('x_gamess_section_coupled_cluster'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_coupled_cluster')) x_gamess_section_excited_states = SubSection( sub_section=SectionProxy('x_gamess_section_excited_states'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_excited_states')) x_gamess_section_frequencies = SubSection( sub_section=SectionProxy('x_gamess_section_frequencies'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_frequencies')) x_gamess_section_geometry = SubSection( sub_section=SectionProxy('x_gamess_section_geometry'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_geometry')) x_gamess_section_mcscf = SubSection( sub_section=SectionProxy('x_gamess_section_mcscf'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_mcscf')) x_gamess_section_moller_plesset = SubSection( sub_section=SectionProxy('x_gamess_section_moller_plesset'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_moller_plesset')) x_gamess_section_mrpt2 = SubSection( sub_section=SectionProxy('x_gamess_section_mrpt2'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_mrpt2'))
class section_single_configuration_calculation( public.section_single_configuration_calculation): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition( name='section_single_configuration_calculation')) dmol3_section_hirshfeld_population = SubSection( sub_section=SectionProxy('dmol3_section_hirshfeld_population'), repeats=True, a_legacy=LegacyDefinition(name='dmol3_section_hirshfeld_population')) dmol3_section_mulliken_population = SubSection( sub_section=SectionProxy('dmol3_section_mulliken_population'), repeats=True, a_legacy=LegacyDefinition(name='dmol3_section_mulliken_population'))
class section_system(public.section_system): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_system')) x_dl_poly_section_md_topology = SubSection( sub_section=SectionProxy('x_dl_poly_section_md_topology'), repeats=True, a_legacy=LegacyDefinition(name='x_dl_poly_section_md_topology'))
class x_gamess_section_excited_states(MSection): ''' Time-dependent DFT and configuration interaction singles results. ''' m_def = Section( validate=False, a_legacy=LegacyDefinition(name='x_gamess_section_excited_states')) x_gamess_section_cis = SubSection( sub_section=SectionProxy('x_gamess_section_cis'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_cis')) x_gamess_section_tddft = SubSection( sub_section=SectionProxy('x_gamess_section_tddft'), repeats=True, a_legacy=LegacyDefinition(name='x_gamess_section_tddft'))
class IonSpecies(MSection): ndisjoint_ion_species = Quantity( type=np.dtype(np.uint32), description='how many different species do we distinguish') max_natoms_per_ion = Quantity( type=np.dtype(np.uint32), description= 'how many atoms are at most accepted to build a molecular ion') section_ions = SubSection(sub_section=MolecularIonDef, repeats=True)
class section_method(public.section_method): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method')) x_cpmd_section_xc_information = SubSection( sub_section=SectionProxy('x_cpmd_section_xc_information'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_xc_information')) x_cpmd_section_pseudopotential_information = SubSection( sub_section=SectionProxy('x_cpmd_section_pseudopotential_information'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_pseudopotential_information')) x_cpmd_section_atom_kinds = SubSection( sub_section=SectionProxy('x_cpmd_section_atom_kinds'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kinds'))
class Instrument(MSection): n_scans = Quantity(type=str) dwell_time = Quantity(type=str) excitation_energy = Quantity(type=str) source_label = Quantity(type=str) notes = Quantity(type=str, categories=[UserProvided]) section_device_settings = SubSection(sub_section=DeviceSettings, repeats=True)
class section_basis_set_atom_centered(public.section_basis_set_atom_centered): m_def = Section( validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_basis_set_atom_centered')) x_crystal_section_shell = SubSection( sub_section=SectionProxy('x_crystal_section_shell'), repeats=True)
class section_system(public.section_system): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_system')) x_orca_atom_positions = SubSection( sub_section=SectionProxy('x_orca_atom_positions'), repeats=True, a_legacy=LegacyDefinition(name='x_orca_atom_positions'))
class section_run(public.section_run): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) x_fleur_header = SubSection( sub_section=SectionProxy('x_fleur_header'), repeats=True, a_legacy=LegacyDefinition(name='x_fleur_header'))
class section_method(common_dft.section_method): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method')) x_fhi_vibes_section_attributes = SubSection( sub_section=SectionProxy('x_fhi_vibes_section_attributes'), repeats=True, a_legacy=LegacyDefinition(name='x_fhi_vibes_section_attributes'))
class section_run(public.section_run): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) x_lib_atoms_section_gap = SubSection( sub_section=SectionProxy('x_lib_atoms_section_gap'), repeats=False, a_legacy=LegacyDefinition(name='x_lib_atoms_section_gap'))
class section_run(public.section_run): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) x_cpmd_section_start_information = SubSection( sub_section=SectionProxy('x_cpmd_section_start_information'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_start_information')) x_cpmd_section_run_type_information = SubSection( sub_section=SectionProxy('x_cpmd_section_run_type_information'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_run_type_information')) x_cpmd_section_system_information = SubSection( sub_section=SectionProxy('x_cpmd_section_system_information'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_system_information')) x_cpmd_section_supercell = SubSection( sub_section=SectionProxy('x_cpmd_section_supercell'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_supercell')) x_cpmd_section_wave_function_initialization = SubSection( sub_section=SectionProxy('x_cpmd_section_wave_function_initialization'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_wave_function_initialization')) x_cpmd_section_md_initialization = SubSection( sub_section=SectionProxy('x_cpmd_section_md_initialization'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_md_initialization')) x_cpmd_section_md_averaged_quantities = SubSection( sub_section=SectionProxy('x_cpmd_section_md_averaged_quantities'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_md_averaged_quantities')) x_cpmd_section_timing = SubSection( sub_section=SectionProxy('x_cpmd_section_timing'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_timing')) x_cpmd_section_end_information = SubSection( sub_section=SectionProxy('x_cpmd_section_end_information'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_end_information'))
class x_cpmd_section_scf(MSection): ''' Contains information about self-consistent field calculation ''' m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_scf')) x_cpmd_section_scf_iteration = SubSection( sub_section=SectionProxy('x_cpmd_section_scf_iteration'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_scf_iteration'))
class x_cpmd_section_atom_kinds(MSection): ''' Contains information about the atomic kinds present in the calculation. ''' m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kinds')) x_cpmd_section_atom_kind = SubSection( sub_section=SectionProxy('x_cpmd_section_atom_kind'), repeats=True, a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kind'))
class section_single_configuration_calculation( public.section_single_configuration_calculation): m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition( name='section_single_configuration_calculation')) x_qbox_section_stress_tensor = SubSection( sub_section=SectionProxy('x_qbox_section_stress_tensor'), repeats=True, a_legacy=LegacyDefinition(name='x_qbox_section_stress_tensor'))
class RangingComponent(MSection): section_tof_to_mq_mapping = SubSection( sub_section=TimeOfFlightToMassToChargeMapping) ###MK::sub-sampling section_filter = SubSection(sub_section=RangingFilter) section_binning = SubSection(sub_section=Binning) section_background = SubSection(sub_section=BackgroundQuantification) section_peak_deconvolution = SubSection(sub_section=PeakDeconvolution) section_peak_detection = SubSection(sub_section=PeakDetection) section_signal_smoothing = SubSection(sub_section=SignalSmoothing)