nomad-parser-plugins-workflow 1.0__py3-none-any.whl

workflowparsers/aflow/metainfo/aflow.py

@@ -0,0 +1,1240 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np  # pylint: disable=unused-import
+import typing  # pylint: disable=unused-import
+from nomad.metainfo import (  # pylint: disable=unused-import
+    Datetime,
+    MSection,
+    MCategory,
+    Category,
+    Package,
+    Quantity,
+    Section,
+    SubSection,
+    SectionProxy,
+    Reference,
+)
+
+import runschema.run  # pylint: disable=unused-import
+import runschema.calculation  # pylint: disable=unused-import
+import runschema.method  # pylint: disable=unused-import
+import runschema.system  # pylint: disable=unused-import
+
+
+m_package = Package()
+
+
+class Run(runschema.run.Run):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_aflow_aurl = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_auid = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_data_api = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_data_source = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_n_loop = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_loop = Quantity(
+        type=str,
+        shape=['x_aflow_n_loop'],
+        description="""
+        """,
+    )
+
+
+class Method(runschema.method.Method):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_aflow_code = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_species_pp = Quantity(
+        type=str,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_n_dft_type = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_dft_type = Quantity(
+        type=str,
+        shape=['x_aflow_n_dft_type'],
+        description="""
+        """,
+    )
+
+    x_aflow_dft_type = Quantity(
+        type=str,
+        shape=['x_aflow_n_dft_type'],
+        description="""
+        """,
+    )
+
+    x_aflow_species_pp_version = Quantity(
+        type=str,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_species_pp_ZVAL = Quantity(
+        type=np.int32,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_species_pp_AUID = Quantity(
+        type=str,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_ldau_type = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ldau_l = Quantity(
+        type=np.int32,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_ldau_u = Quantity(
+        type=np.float64,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_ldau_j = Quantity(
+        type=np.int32,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_valence_cell_iupac = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_valence_cell_std = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_energy_cutoff = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_delta_electronic_energy_convergence = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_delta_electronic_energy_threshold = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_kpoints_relax = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_aflow_kpoints_static = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_aflow_n_kpoints_bands_path = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_kpoints_bands_path = Quantity(
+        type=str,
+        shape=['x_aflow_n_kpoints_bands_path'],
+        description="""
+        """,
+    )
+
+    x_aflow_kpoints_bands_nkpts = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class System(runschema.system.System):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_aflow_compound = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_nspecies = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_natoms = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_natoms_orig = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_composition = Quantity(
+        type=np.int32,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_density = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_density_orig = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_scintillation_attenuation_length = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_stoichiometry = Quantity(
+        type=np.float64,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_species = Quantity(
+        type=str,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )
+
+    x_aflow_geometry = Quantity(
+        type=np.float64,
+        shape=[6],
+        description="""
+        """,
+    )
+
+    x_aflow_geometry_orig = Quantity(
+        type=np.float64,
+        shape=[6],
+        description="""
+        """,
+    )
+
+    x_aflow_volume_cell = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_volume_atom = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_volume_cell_orig = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_volume_atom_orig = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_n_sg = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_sg = Quantity(
+        type=str,
+        shape=['x_aflow_n_sg'],
+        description="""
+        """,
+    )
+
+    x_aflow_sg2 = Quantity(
+        type=str,
+        shape=['x_aflow_n_sg'],
+        description="""
+        """,
+    )
+
+    x_aflow_spacegroup_orig = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_spacegroup_relax = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_lattice_variation_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_lattice_system_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Pearson_symbol_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_relax = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_lattice_variation_relax = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_lattice_system_relax = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Pearson_symbol_relax = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_crystal_family_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_crystal_system_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_crystal_class_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_Hermann_Mauguin_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_Schoenflies_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_orbifold_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_order_orig = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_structure_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_lattice_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_lattice_variation_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_lattice_system_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_superlattice_lattice_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_superlattice_lattice_variation_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_superlattice_lattice_system_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Pearson_symbol_superlattice_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_geometry_orig = Quantity(
+        type=np.float64,
+        shape=[6],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_volume_cell_orig = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_lattice_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_lattice_variation_type_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_n_symmetries = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Wyckoff_letters_orig = Quantity(
+        type=np.str_,
+        shape=['x_aflow_nspecies', 'x_aflow_n_symmetries'],
+        description="""
+        """,
+    )
+
+    x_aflow_Wyckoff_multiplicities_orig = Quantity(
+        type=np.int32,
+        shape=['x_aflow_nspecies', 'x_aflow_n_symmetries'],
+        description="""
+        """,
+    )
+
+    x_aflow_Wyckoff_site_symmetries_orig = Quantity(
+        type=np.str_,
+        shape=['x_aflow_nspecies', 'x_aflow_n_symmetries'],
+        description="""
+        """,
+    )
+
+    x_aflow_crystal_family = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_crystal_system = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_crystal_class = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_Hermann_Mauguin = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_Schoenflies = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_orbifold = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_order = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_point_group_structure = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_lattice_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_lattice_variation_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_lattice_lattice_system = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_superlattice_lattice_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_superlattice_lattice_variation_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Bravais_superlattice_lattice_system = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Pearson_symbol_superlattice = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_geometry = Quantity(
+        type=np.float64,
+        shape=[6],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_volume_cell = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_lattice_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_reciprocal_lattice_variation_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Wyckoff_letters = Quantity(
+        type=np.str_,
+        shape=['x_aflow_nspecies', 1],
+        description="""
+        """,
+    )
+
+    x_aflow_Wyckoff_multiplicities = Quantity(
+        type=np.int32,
+        shape=['x_aflow_nspecies', 1],
+        description="""
+        """,
+    )
+
+    x_aflow_Wyckoff_site_symmetries = Quantity(
+        type=np.str_,
+        shape=['x_aflow_nspecies', 1],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype_label_orig = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype_params_list_orig = Quantity(
+        type=str,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype_params_values_orig = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype_label_relax = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype_params_list_relax = Quantity(
+        type=str,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_aflow_prototype_params_values_relax = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+
+class Calculation(runschema.calculation.Calculation):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_aflow_stress_tensor = Quantity(
+        type=np.float64,
+        shape=[9],
+        description="""
+        """,
+    )
+
+    x_aflow_pressure_residual = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Pulay_stress = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Egap = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Egap_fit = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_Egap_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_enthalpy_formation_cell = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description="""
+        """,
+    )
+
+    x_aflow_entropic_temperature = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_PV = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_spin_cell = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_spinD = Quantity(
+        type=np.float64,
+        shape=['x_aflow_natoms'],
+        description="""
+        """,
+    )
+
+    x_aflow_spinF = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_calculation_memory = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_calculation_cores = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_nbondxx = Quantity(
+        type=np.float64,
+        shape=[6],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_thermal_conductivity_300K = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_debye = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_acoustic_debye = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_gruneisen = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_heat_capacity_Cv_300K = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_heat_capacity_Cp_300K = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_thermal_expansion_300K = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_bulk_modulus_static_300K = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_bulk_modulus_isothermal_300K = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_poisson_ratio_source = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_vibrational_free_energy_300K_cell = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_vibrational_free_energy_300K_atom = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_vibrational_entropy_300K_cell = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_agl_vibrational_entropy_300K_atom = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_poisson_ratio = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_bulk_modulus_voigt = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_bulk_modulus_reuss = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_shear_modulus_voigt = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_shear_modulus_reuss = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_bulk_modulus_vrh = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_shear_modulus_vrh = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_elastic_anisotropy = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_youngs_modulus_vrh = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_speed_sound_transverse = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_speed_sound_longitudinal = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_speed_sound_average = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_pughs_modulus_ratio = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_debye_temperature = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_applied_pressure = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_average_external_pressure = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_stiffness_tensor = Quantity(
+        type=np.float64,
+        shape=[6, 6],
+        description="""
+        """,
+    )
+
+    x_aflow_ael_compliance_tensor = Quantity(
+        type=np.float64,
+        shape=[6, 6],
+        description="""
+        """,
+    )
+
+    x_aflow_bader_net_charges = Quantity(
+        type=np.float64,
+        shape=['x_aflow_natoms'],
+        description="""
+        """,
+    )
+
+    x_aflow_bader_atomic_volumes = Quantity(
+        type=np.float64,
+        shape=['x_aflow_natoms'],
+        description="""
+        """,
+    )
+
+    x_aflow_n_files = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_files = Quantity(
+        type=str,
+        shape=['x_aflow_n_files'],
+        description="""
+        """,
+    )
+
+    x_aflow_node_CPU_Model = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_node_CPU_Cores = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_node_CPU_MHz = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_node_RAM_GB = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_catalog = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_aflowlib_version = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_aflow_aflowlib_date = Quantity(
+        type=str,
+        shape=['x_aflow_nspecies'],
+        description="""
+        """,
+    )