mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post3__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- mat3ra/esse/models/__init__.py +3 -0
- mat3ra/esse/models/core/__init__.py +3 -0
- mat3ra/esse/models/core/abstract/2d_data.py +17 -0
- mat3ra/esse/models/core/abstract/2d_plot.py +34 -0
- mat3ra/esse/models/core/abstract/3d_grid.py +14 -0
- mat3ra/esse/models/core/abstract/3d_tensor.py +19 -0
- mat3ra/esse/models/core/abstract/3d_vector_basis.py +15 -0
- mat3ra/esse/models/core/abstract/__init__.py +3 -0
- mat3ra/esse/models/core/abstract/point.py +13 -0
- mat3ra/esse/models/core/abstract/vector.py +13 -0
- mat3ra/esse/models/core/primitive/1d_data_series.py +13 -0
- mat3ra/esse/models/core/primitive/3d_lattice.py +34 -0
- mat3ra/esse/models/core/primitive/__init__.py +3 -0
- mat3ra/esse/models/core/primitive/array_of_3_booleans.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_3_numbers.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_ids.py +23 -0
- mat3ra/esse/models/core/primitive/array_of_strings.py +16 -0
- mat3ra/esse/models/core/primitive/axis.py +20 -0
- mat3ra/esse/models/core/primitive/group_info.py +20 -0
- mat3ra/esse/models/core/primitive/integer_one_or_zero.py +11 -0
- mat3ra/esse/models/core/primitive/linked_list/__init__.py +33 -0
- mat3ra/esse/models/core/primitive/linked_list/base_node.py +31 -0
- mat3ra/esse/models/core/primitive/linked_list/named_node.py +35 -0
- mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +43 -0
- mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +32 -0
- mat3ra/esse/models/core/primitive/scalar.py +11 -0
- mat3ra/esse/models/core/primitive/slugified_entry.py +18 -0
- mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +27 -0
- mat3ra/esse/models/core/primitive/string.py +11 -0
- mat3ra/esse/models/core/reference/__init__.py +260 -0
- mat3ra/esse/models/core/reference/exabyte.py +24 -0
- mat3ra/esse/models/core/reference/experiment/__init__.py +150 -0
- mat3ra/esse/models/core/reference/experiment/condition.py +28 -0
- mat3ra/esse/models/core/reference/experiment/location.py +18 -0
- mat3ra/esse/models/core/reference/literature/__init__.py +86 -0
- mat3ra/esse/models/core/reference/literature/name.py +16 -0
- mat3ra/esse/models/core/reference/literature/pages.py +14 -0
- mat3ra/esse/models/core/reference/modeling/__init__.py +49 -0
- mat3ra/esse/models/core/reference/modeling/exabyte.py +42 -0
- mat3ra/esse/models/core/reusable/__init__.py +3 -0
- mat3ra/esse/models/core/reusable/atomic_data/__init__.py +3 -0
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +21 -0
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +34 -0
- mat3ra/esse/models/core/reusable/atomic_data/value_number.py +16 -0
- mat3ra/esse/models/core/reusable/atomic_data/value_string.py +16 -0
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +25 -0
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +38 -0
- mat3ra/esse/models/core/reusable/atomic_orbital.py +20 -0
- mat3ra/esse/models/core/reusable/atomic_scalars.py +28 -0
- mat3ra/esse/models/core/reusable/atomic_strings.py +24 -0
- mat3ra/esse/models/core/reusable/atomic_vectors.py +24 -0
- mat3ra/esse/models/core/reusable/band_gap.py +42 -0
- mat3ra/esse/models/core/reusable/categories.py +43 -0
- mat3ra/esse/models/core/reusable/category_path.py +14 -0
- mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +31 -0
- mat3ra/esse/models/core/reusable/energy.py +30 -0
- mat3ra/esse/models/core/reusable/file_metadata.py +24 -0
- mat3ra/esse/models/core/reusable/frequency_function_matrix.py +20 -0
- mat3ra/esse/models/core/reusable/object_storage_container_data.py +36 -0
- mat3ra/esse/models/definitions/__init__.py +3 -0
- mat3ra/esse/models/definitions/units.py +13 -0
- mat3ra/esse/models/element.py +74 -0
- mat3ra/esse/models/in_memory_entity/__init__.py +3 -0
- mat3ra/esse/models/in_memory_entity/base.py +58 -0
- mat3ra/esse/models/in_memory_entity/defaultable.py +62 -0
- mat3ra/esse/models/in_memory_entity/named.py +62 -0
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +66 -0
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +67 -0
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +89 -0
- mat3ra/esse/models/job/__init__.py +3006 -0
- mat3ra/esse/models/job/base.py +287 -0
- mat3ra/esse/models/job/compute.py +161 -0
- mat3ra/esse/models/material/__init__.py +420 -0
- mat3ra/esse/models/material/conventional.py +13 -0
- mat3ra/esse/models/method/__init__.py +28 -0
- mat3ra/esse/models/method/categorized_method.py +86 -0
- mat3ra/esse/models/method/method_parameters.py +48 -0
- mat3ra/esse/models/method/unit_method.py +70 -0
- mat3ra/esse/models/methods_category/mathematical/__init__.py +3 -0
- mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/diff/fd.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +60 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +67 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +60 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/regression.py +54 -0
- mat3ra/esse/models/methods_category/physical/__init__.py +3 -0
- mat3ra/esse/models/methods_category/physical/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/physical/qm/__init__.py +48 -0
- mat3ra/esse/models/methods_category/physical/qm/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +52 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +62 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +60 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +60 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +60 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +63 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +56 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +63 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +62 -0
- mat3ra/esse/models/methods_directory/legacy/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/legacy/localorbital.py +37 -0
- mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +40 -0
- mat3ra/esse/models/methods_directory/legacy/regression.py +118 -0
- mat3ra/esse/models/methods_directory/legacy/unknown.py +37 -0
- mat3ra/esse/models/methods_directory/mathematical/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/mathematical/cg.py +87 -0
- mat3ra/esse/models/methods_directory/mathematical/davidson.py +83 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +161 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/data.py +69 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +20 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +39 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +35 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +24 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +28 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +24 -0
- mat3ra/esse/models/methods_directory/physical/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/physical/ao/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/physical/ao/dunning.py +103 -0
- mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +13 -0
- mat3ra/esse/models/methods_directory/physical/ao/other.py +107 -0
- mat3ra/esse/models/methods_directory/physical/ao/pople.py +101 -0
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +187 -0
- mat3ra/esse/models/methods_directory/physical/psp/file.py +106 -0
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +88 -0
- mat3ra/esse/models/methods_directory/physical/pw.py +83 -0
- mat3ra/esse/models/methods_directory/physical/smearing.py +90 -0
- mat3ra/esse/models/methods_directory/physical/tetrahedron.py +91 -0
- mat3ra/esse/models/model/__init__.py +43 -0
- mat3ra/esse/models/model/categorized_model.py +211 -0
- mat3ra/esse/models/model/mixins/__init__.py +3 -0
- mat3ra/esse/models/model/mixins/dft/__init__.py +5 -0
- mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +18 -0
- mat3ra/esse/models/model/mixins/dft/enum_options.py +13 -0
- mat3ra/esse/models/model/mixins/dft/gga_functional.py +22 -0
- mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +19 -0
- mat3ra/esse/models/model/mixins/dft/lda_functional.py +21 -0
- mat3ra/esse/models/model/mixins/dft/mgga_functional.py +21 -0
- mat3ra/esse/models/model/mixins/dispersion_correction.py +21 -0
- mat3ra/esse/models/model/mixins/enum_options.py +13 -0
- mat3ra/esse/models/model/mixins/hubbard.py +18 -0
- mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +16 -0
- mat3ra/esse/models/model/mixins/spin_polarization.py +22 -0
- mat3ra/esse/models/model/model_parameters.py +123 -0
- mat3ra/esse/models/model/model_without_method.py +144 -0
- mat3ra/esse/models/models_category/__init__.py +3 -0
- mat3ra/esse/models/models_category/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/__init__.py +48 -0
- mat3ra/esse/models/models_category/pb/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/__init__.py +52 -0
- mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +56 -0
- mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/abin/gw.py +66 -0
- mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +56 -0
- mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +60 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/semp.py +56 -0
- mat3ra/esse/models/models_category/st/__init__.py +48 -0
- mat3ra/esse/models/models_category/st/det/__init__.py +52 -0
- mat3ra/esse/models/models_category/st/det/enum_options.py +13 -0
- mat3ra/esse/models/models_category/st/det/ml/__init__.py +56 -0
- mat3ra/esse/models/models_category/st/det/ml/enum_options.py +13 -0
- mat3ra/esse/models/models_category/st/det/ml/re.py +60 -0
- mat3ra/esse/models/models_category/st/enum_options.py +13 -0
- mat3ra/esse/models/models_directory/__init__.py +3 -0
- mat3ra/esse/models/models_directory/double_hybrid.py +205 -0
- mat3ra/esse/models/models_directory/gga.py +219 -0
- mat3ra/esse/models/models_directory/gw.py +272 -0
- mat3ra/esse/models/models_directory/hybrid.py +213 -0
- mat3ra/esse/models/models_directory/lda.py +218 -0
- mat3ra/esse/models/models_directory/legacy/__init__.py +3 -0
- mat3ra/esse/models/models_directory/legacy/dft.py +170 -0
- mat3ra/esse/models/models_directory/legacy/ml.py +52 -0
- mat3ra/esse/models/models_directory/legacy/unknown.py +52 -0
- mat3ra/esse/models/models_directory/mgga.py +218 -0
- mat3ra/esse/models/models_directory/re.py +160 -0
- mat3ra/esse/models/project.py +82 -0
- mat3ra/esse/models/properties_directory/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/derived_properties.py +140 -0
- mat3ra/esse/models/properties_directory/electronic_configuration.py +20 -0
- mat3ra/esse/models/properties_directory/elemental/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +34 -0
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +19 -0
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +30 -0
- mat3ra/esse/models/properties_directory/non_scalar/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +83 -0
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +64 -0
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +92 -0
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +63 -0
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +97 -0
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +40 -0
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +64 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +40 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +54 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +54 -0
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +79 -0
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +71 -0
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +69 -0
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +69 -0
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +31 -0
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +198 -0
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +75 -0
- mat3ra/esse/models/properties_directory/scalar/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/pressure.py +25 -0
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/total_force.py +29 -0
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +34 -0
- mat3ra/esse/models/properties_directory/structural/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/structural/atomic_forces.py +40 -0
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +68 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +30 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +14 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +39 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +19 -0
- mat3ra/esse/models/properties_directory/structural/basis/bonds.py +40 -0
- mat3ra/esse/models/properties_directory/structural/density.py +24 -0
- mat3ra/esse/models/properties_directory/structural/elemental_ratio.py +23 -0
- mat3ra/esse/models/properties_directory/structural/inchi.py +19 -0
- mat3ra/esse/models/properties_directory/structural/inchi_key.py +19 -0
- mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +102 -0
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +71 -0
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +35 -0
- mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +24 -0
- mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +34 -0
- mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +35 -0
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +70 -0
- mat3ra/esse/models/properties_directory/structural/p_norm.py +23 -0
- mat3ra/esse/models/properties_directory/structural/patterns/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +37 -0
- mat3ra/esse/models/properties_directory/structural/patterns/ring.py +34 -0
- mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +33 -0
- mat3ra/esse/models/properties_directory/structural/symmetry.py +39 -0
- mat3ra/esse/models/properties_directory/structural/volume.py +24 -0
- mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +26 -0
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +63 -0
- mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py +43 -0
- mat3ra/esse/models/property/__init__.py +3 -0
- mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py +5 -0
- mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +38 -0
- mat3ra/esse/models/property/base/__init__.py +232 -0
- mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py +5 -0
- mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +38 -0
- mat3ra/esse/models/property/meta/__init__.py +232 -0
- mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py +5 -0
- mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +38 -0
- mat3ra/esse/models/property/raw/__init__.py +232 -0
- mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py +5 -0
- mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +38 -0
- mat3ra/esse/models/property/source/__init__.py +150 -0
- mat3ra/esse/models/software/__init__.py +3 -0
- mat3ra/esse/models/software/application.py +93 -0
- mat3ra/esse/models/software/executable.py +97 -0
- mat3ra/esse/models/software/flavor.py +116 -0
- mat3ra/esse/models/software/template.py +77 -0
- mat3ra/esse/models/software_directory/ml/__init__.py +3 -0
- mat3ra/esse/models/software_directory/ml/exabyteml.py +28 -0
- mat3ra/esse/models/software_directory/ml/unit/__init__.py +3 -0
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +1348 -0
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +5 -0
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +381 -0
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +381 -0
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +374 -0
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +385 -0
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +328 -0
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +199 -0
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +176 -0
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +195 -0
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +180 -0
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +176 -0
- mat3ra/esse/models/software_directory/modeling/__init__.py +3 -0
- mat3ra/esse/models/software_directory/modeling/deepmd.py +112 -0
- mat3ra/esse/models/software_directory/modeling/espresso/__init__.py +39 -0
- mat3ra/esse/models/software_directory/modeling/espresso/arguments.py +35 -0
- mat3ra/esse/models/software_directory/modeling/nwchem.py +113 -0
- mat3ra/esse/models/software_directory/modeling/unit/__init__.py +3 -0
- mat3ra/esse/models/software_directory/modeling/unit/execution.py +390 -0
- mat3ra/esse/models/software_directory/modeling/vasp.py +117 -0
- mat3ra/esse/models/software_directory/scripting/__init__.py +3 -0
- mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +115 -0
- mat3ra/esse/models/software_directory/scripting/python.py +129 -0
- mat3ra/esse/models/software_directory/scripting/shell.py +129 -0
- mat3ra/esse/models/software_directory/scripting/unit/__init__.py +3 -0
- mat3ra/esse/models/software_directory/scripting/unit/execution.py +390 -0
- mat3ra/esse/models/system/__init__.py +3 -0
- mat3ra/esse/models/system/_material.py +29 -0
- mat3ra/esse/models/system/_parent_job.py +29 -0
- mat3ra/esse/models/system/_project.py +29 -0
- mat3ra/esse/models/system/bankable.py +20 -0
- mat3ra/esse/models/system/consistency_check.py +40 -0
- mat3ra/esse/models/system/creator.py +29 -0
- mat3ra/esse/models/system/creator_account.py +28 -0
- mat3ra/esse/models/system/database_source.py +36 -0
- mat3ra/esse/models/system/defaultable.py +16 -0
- mat3ra/esse/models/system/description.py +17 -0
- mat3ra/esse/models/system/entity_reference.py +24 -0
- mat3ra/esse/models/system/file_source.py +28 -0
- mat3ra/esse/models/system/history.py +18 -0
- mat3ra/esse/models/system/iframe_message.py +36 -0
- mat3ra/esse/models/system/in_set.py +30 -0
- mat3ra/esse/models/system/is_multi_material.py +13 -0
- mat3ra/esse/models/system/is_outdated.py +13 -0
- mat3ra/esse/models/system/job_extended.py +36 -0
- mat3ra/esse/models/system/message.py +59 -0
- mat3ra/esse/models/system/metadata.py +13 -0
- mat3ra/esse/models/system/name.py +16 -0
- mat3ra/esse/models/system/owner.py +29 -0
- mat3ra/esse/models/system/path.py +16 -0
- mat3ra/esse/models/system/path_entity.py +20 -0
- mat3ra/esse/models/system/schema_version.py +16 -0
- mat3ra/esse/models/system/scope.py +13 -0
- mat3ra/esse/models/system/set.py +15 -0
- mat3ra/esse/models/system/sharing.py +13 -0
- mat3ra/esse/models/system/soft_removable.py +20 -0
- mat3ra/esse/models/system/status.py +20 -0
- mat3ra/esse/models/system/tags.py +16 -0
- mat3ra/esse/models/system/timestampable.py +22 -0
- mat3ra/esse/models/system/use_values.py +13 -0
- mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/__init__.py +3 -0
- mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/atoms.py +41 -0
- mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/db_entry.py +55 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +3 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +1990 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +51 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +34 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +111 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +36 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +169 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +139 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +194 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +422 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +73 -0
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +841 -0
- mat3ra/esse/models/workflow/__init__.py +2817 -0
- mat3ra/esse/models/workflow/base.py +79 -0
- mat3ra/esse/models/workflow/base_flow.py +180 -0
- mat3ra/esse/models/workflow/scope.py +14 -0
- mat3ra/esse/models/workflow/subworkflow/__init__.py +1472 -0
- mat3ra/esse/models/workflow/subworkflow/unit.py +1187 -0
- mat3ra/esse/models/workflow/unit/__init__.py +1415 -0
- mat3ra/esse/models/workflow/unit/assertion.py +149 -0
- mat3ra/esse/models/workflow/unit/assignment.py +165 -0
- mat3ra/esse/models/workflow/unit/base.py +137 -0
- mat3ra/esse/models/workflow/unit/condition.py +176 -0
- mat3ra/esse/models/workflow/unit/execution.py +374 -0
- mat3ra/esse/models/workflow/unit/input/__init__.py +3 -0
- mat3ra/esse/models/workflow/unit/input/_input.py +43 -0
- mat3ra/esse/models/workflow/unit/input/_inputItem.py +18 -0
- mat3ra/esse/models/workflow/unit/input/_inputItemId.py +21 -0
- mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +18 -0
- mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +17 -0
- mat3ra/esse/models/workflow/unit/input/_map_input/values.py +13 -0
- mat3ra/esse/models/workflow/unit/io/__init__.py +254 -0
- mat3ra/esse/models/workflow/unit/io/api.py +27 -0
- mat3ra/esse/models/workflow/unit/io/db.py +39 -0
- mat3ra/esse/models/workflow/unit/io/object_storage.py +59 -0
- mat3ra/esse/models/workflow/unit/map.py +169 -0
- mat3ra/esse/models/workflow/unit/processing.py +153 -0
- mat3ra/esse/models/workflow/unit/reduce.py +160 -0
- mat3ra/esse/models/workflow/unit/runtime/__init__.py +3 -0
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +14 -0
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +14 -0
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +14 -0
- mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +20 -0
- mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +35 -0
- mat3ra/esse/models/workflow/unit/subworkflow.py +141 -0
- {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post3.dist-info}/METADATA +3 -1
- mat3ra_esse-2024.4.8.post3.dist-info/RECORD +453 -0
- mat3ra_esse-2024.4.8.post1.dist-info/RECORD +0 -12
- {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post3.dist-info}/LICENSE.md +0 -0
- {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post3.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post3.dist-info}/top_level.txt +0 -0
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Internet address of the reference.
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Publisher of the work.
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Journal in which the work appeared.
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Volume of the series in which the work appeared.
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Year in which the reference was published.
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Issue of the collection in which the work appeared.
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Start and end pages of the work.
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List of authors of the work.
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List of editors of the work.
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References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
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class InfoForCharacteristicObtainedByExperiment(BaseModel):
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experiment authors
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title: str
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experiment title
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method used in experiment
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"""
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conditions: List[ConditionSchema]
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location: Optional[LocationSchema] = Field(None, title="location schema")
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timestamp: float
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"""
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epoch time.
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"""
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note: Optional[str] = None
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"""
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Note about experiment
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"""
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references: Optional[List[LiteratureReferenceSchema]] = None
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"""
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references to literature articles
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"""
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class LiteratureReferenceSchema15(BaseModel):
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type: Optional[Type72] = None
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doi: Optional[str] = None
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"""
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Digital Object Identifier of the reference.
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"""
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isbn: Optional[str] = None
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"""
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International Standard Book Number of the reference.
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"""
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issn: Optional[str] = None
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"""
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International Standard Serial Number of the reference.
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"""
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url: Optional[str] = None
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"""
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Internet address of the reference.
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"""
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title: Optional[str] = None
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"""
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Title of the work.
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"""
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publisher: Optional[str] = None
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"""
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Publisher of the work.
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"""
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journal: Optional[str] = None
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"""
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Journal in which the work appeared.
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"""
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volume: Optional[str] = None
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"""
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Volume of the series in which the work appeared.
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"""
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year: Optional[str] = None
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"""
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Year in which the reference was published.
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"""
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issue: Optional[str] = None
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"""
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Issue of the collection in which the work appeared.
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"""
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pages: Optional[PagesSchema] = Field(None, title="pages schema")
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"""
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Start and end pages of the work.
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"""
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authors: Optional[List[ExperimentAuthorSchema]] = None
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"""
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List of authors of the work.
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"""
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editors: Optional[List[ExperimentAuthorSchema]] = None
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"""
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List of editors of the work.
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"""
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reference: Optional[List[Dict[str, Any]]] = None
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"""
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References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
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"""
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class ESSE(
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RootModel[
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Union[
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InfoForCharacteristicObtainedByExabyteCalculation,
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InfoForCharacteristicObtainedByExperiment,
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LiteratureReferenceSchema15,
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]
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]
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):
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root: Union[
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InfoForCharacteristicObtainedByExabyteCalculation,
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InfoForCharacteristicObtainedByExperiment,
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LiteratureReferenceSchema15,
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] = Field(
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..., title="reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)"
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)
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@@ -0,0 +1,24 @@
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# generated by datamodel-codegen:
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# filename: core/reference/exabyte.json
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+
# version: 0.25.5
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4
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+
|
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5
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from __future__ import annotations
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|
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|
+
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7
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+
from typing import Optional
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+
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9
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+
from pydantic import BaseModel
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10
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+
|
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11
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+
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12
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class ESSE(BaseModel):
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+
materialId: Optional[str] = None
|
|
14
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+
"""
|
|
15
|
+
Material's identity. Used for protoProperties.
|
|
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+
"""
|
|
17
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+
jobId: Optional[str] = None
|
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+
"""
|
|
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+
Job's identity
|
|
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+
"""
|
|
21
|
+
unitId: Optional[str] = None
|
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|
+
"""
|
|
23
|
+
Id of the unit that extracted the result
|
|
24
|
+
"""
|
|
@@ -0,0 +1,150 @@
|
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1
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+
# generated by datamodel-codegen:
|
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2
|
+
# filename: core/reference/experiment.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from enum import Enum
|
|
8
|
+
from typing import Any, Dict, List, Optional
|
|
9
|
+
|
|
10
|
+
from pydantic import BaseModel, Field
|
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11
|
+
|
|
12
|
+
|
|
13
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+
class Type(Enum):
|
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14
|
+
experiment = "experiment"
|
|
15
|
+
|
|
16
|
+
|
|
17
|
+
class ExperimentAuthorSchema(BaseModel):
|
|
18
|
+
first: str
|
|
19
|
+
middle: Optional[str] = None
|
|
20
|
+
last: str
|
|
21
|
+
affiliation: Optional[str] = None
|
|
22
|
+
|
|
23
|
+
|
|
24
|
+
class ScalarItem(BaseModel):
|
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25
|
+
value: Optional[str] = None
|
|
26
|
+
|
|
27
|
+
|
|
28
|
+
class ConditionSchema(BaseModel):
|
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|
+
units: Optional[str] = None
|
|
30
|
+
"""
|
|
31
|
+
condition unit
|
|
32
|
+
"""
|
|
33
|
+
scalar: Optional[List[ScalarItem]] = None
|
|
34
|
+
"""
|
|
35
|
+
array of condition values
|
|
36
|
+
"""
|
|
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|
+
name: str
|
|
38
|
+
"""
|
|
39
|
+
human-readable name of the condition
|
|
40
|
+
"""
|
|
41
|
+
|
|
42
|
+
|
|
43
|
+
class LocationSchema(BaseModel):
|
|
44
|
+
latitude: float
|
|
45
|
+
"""
|
|
46
|
+
location latitude
|
|
47
|
+
"""
|
|
48
|
+
longitude: float
|
|
49
|
+
"""
|
|
50
|
+
location longitude
|
|
51
|
+
"""
|
|
52
|
+
|
|
53
|
+
|
|
54
|
+
class Type23(Enum):
|
|
55
|
+
literature = "literature"
|
|
56
|
+
|
|
57
|
+
|
|
58
|
+
class PagesSchema(BaseModel):
|
|
59
|
+
start: str
|
|
60
|
+
end: Optional[str] = None
|
|
61
|
+
|
|
62
|
+
|
|
63
|
+
class LiteratureReferenceSchema(BaseModel):
|
|
64
|
+
type: Optional[Type23] = None
|
|
65
|
+
doi: Optional[str] = None
|
|
66
|
+
"""
|
|
67
|
+
Digital Object Identifier of the reference.
|
|
68
|
+
"""
|
|
69
|
+
isbn: Optional[str] = None
|
|
70
|
+
"""
|
|
71
|
+
International Standard Book Number of the reference.
|
|
72
|
+
"""
|
|
73
|
+
issn: Optional[str] = None
|
|
74
|
+
"""
|
|
75
|
+
International Standard Serial Number of the reference.
|
|
76
|
+
"""
|
|
77
|
+
url: Optional[str] = None
|
|
78
|
+
"""
|
|
79
|
+
Internet address of the reference.
|
|
80
|
+
"""
|
|
81
|
+
title: Optional[str] = None
|
|
82
|
+
"""
|
|
83
|
+
Title of the work.
|
|
84
|
+
"""
|
|
85
|
+
publisher: Optional[str] = None
|
|
86
|
+
"""
|
|
87
|
+
Publisher of the work.
|
|
88
|
+
"""
|
|
89
|
+
journal: Optional[str] = None
|
|
90
|
+
"""
|
|
91
|
+
Journal in which the work appeared.
|
|
92
|
+
"""
|
|
93
|
+
volume: Optional[str] = None
|
|
94
|
+
"""
|
|
95
|
+
Volume of the series in which the work appeared.
|
|
96
|
+
"""
|
|
97
|
+
year: Optional[str] = None
|
|
98
|
+
"""
|
|
99
|
+
Year in which the reference was published.
|
|
100
|
+
"""
|
|
101
|
+
issue: Optional[str] = None
|
|
102
|
+
"""
|
|
103
|
+
Issue of the collection in which the work appeared.
|
|
104
|
+
"""
|
|
105
|
+
pages: Optional[PagesSchema] = Field(None, title="pages schema")
|
|
106
|
+
"""
|
|
107
|
+
Start and end pages of the work.
|
|
108
|
+
"""
|
|
109
|
+
authors: Optional[List[ExperimentAuthorSchema]] = None
|
|
110
|
+
"""
|
|
111
|
+
List of authors of the work.
|
|
112
|
+
"""
|
|
113
|
+
editors: Optional[List[ExperimentAuthorSchema]] = None
|
|
114
|
+
"""
|
|
115
|
+
List of editors of the work.
|
|
116
|
+
"""
|
|
117
|
+
reference: Optional[List[Dict[str, Any]]] = None
|
|
118
|
+
"""
|
|
119
|
+
References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
|
|
120
|
+
"""
|
|
121
|
+
|
|
122
|
+
|
|
123
|
+
class InfoForCharacteristicObtainedByExperiment(BaseModel):
|
|
124
|
+
type: Optional[Type] = None
|
|
125
|
+
authors: List[ExperimentAuthorSchema]
|
|
126
|
+
"""
|
|
127
|
+
experiment authors
|
|
128
|
+
"""
|
|
129
|
+
title: str
|
|
130
|
+
"""
|
|
131
|
+
experiment title
|
|
132
|
+
"""
|
|
133
|
+
method: str
|
|
134
|
+
"""
|
|
135
|
+
method used in experiment
|
|
136
|
+
"""
|
|
137
|
+
conditions: List[ConditionSchema]
|
|
138
|
+
location: Optional[LocationSchema] = Field(None, title="location schema")
|
|
139
|
+
timestamp: float
|
|
140
|
+
"""
|
|
141
|
+
epoch time.
|
|
142
|
+
"""
|
|
143
|
+
note: Optional[str] = None
|
|
144
|
+
"""
|
|
145
|
+
Note about experiment
|
|
146
|
+
"""
|
|
147
|
+
references: Optional[List[LiteratureReferenceSchema]] = None
|
|
148
|
+
"""
|
|
149
|
+
references to literature articles
|
|
150
|
+
"""
|
|
@@ -0,0 +1,28 @@
|
|
|
1
|
+
# generated by datamodel-codegen:
|
|
2
|
+
# filename: core/reference/experiment/condition.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from typing import List, Optional
|
|
8
|
+
|
|
9
|
+
from pydantic import BaseModel
|
|
10
|
+
|
|
11
|
+
|
|
12
|
+
class ScalarItem(BaseModel):
|
|
13
|
+
value: Optional[str] = None
|
|
14
|
+
|
|
15
|
+
|
|
16
|
+
class ConditionSchema(BaseModel):
|
|
17
|
+
units: Optional[str] = None
|
|
18
|
+
"""
|
|
19
|
+
condition unit
|
|
20
|
+
"""
|
|
21
|
+
scalar: Optional[List[ScalarItem]] = None
|
|
22
|
+
"""
|
|
23
|
+
array of condition values
|
|
24
|
+
"""
|
|
25
|
+
name: str
|
|
26
|
+
"""
|
|
27
|
+
human-readable name of the condition
|
|
28
|
+
"""
|
|
@@ -0,0 +1,18 @@
|
|
|
1
|
+
# generated by datamodel-codegen:
|
|
2
|
+
# filename: core/reference/experiment/location.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from pydantic import BaseModel
|
|
8
|
+
|
|
9
|
+
|
|
10
|
+
class LocationSchema(BaseModel):
|
|
11
|
+
latitude: float
|
|
12
|
+
"""
|
|
13
|
+
location latitude
|
|
14
|
+
"""
|
|
15
|
+
longitude: float
|
|
16
|
+
"""
|
|
17
|
+
location longitude
|
|
18
|
+
"""
|
|
@@ -0,0 +1,86 @@
|
|
|
1
|
+
# generated by datamodel-codegen:
|
|
2
|
+
# filename: core/reference/literature.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from enum import Enum
|
|
8
|
+
from typing import Any, Dict, List, Optional
|
|
9
|
+
|
|
10
|
+
from pydantic import BaseModel, Field
|
|
11
|
+
|
|
12
|
+
|
|
13
|
+
class Type(Enum):
|
|
14
|
+
literature = "literature"
|
|
15
|
+
|
|
16
|
+
|
|
17
|
+
class PagesSchema(BaseModel):
|
|
18
|
+
start: str
|
|
19
|
+
end: Optional[str] = None
|
|
20
|
+
|
|
21
|
+
|
|
22
|
+
class ExperimentAuthorSchema(BaseModel):
|
|
23
|
+
first: str
|
|
24
|
+
middle: Optional[str] = None
|
|
25
|
+
last: str
|
|
26
|
+
affiliation: Optional[str] = None
|
|
27
|
+
|
|
28
|
+
|
|
29
|
+
class LiteratureReferenceSchema(BaseModel):
|
|
30
|
+
type: Optional[Type] = None
|
|
31
|
+
doi: Optional[str] = None
|
|
32
|
+
"""
|
|
33
|
+
Digital Object Identifier of the reference.
|
|
34
|
+
"""
|
|
35
|
+
isbn: Optional[str] = None
|
|
36
|
+
"""
|
|
37
|
+
International Standard Book Number of the reference.
|
|
38
|
+
"""
|
|
39
|
+
issn: Optional[str] = None
|
|
40
|
+
"""
|
|
41
|
+
International Standard Serial Number of the reference.
|
|
42
|
+
"""
|
|
43
|
+
url: Optional[str] = None
|
|
44
|
+
"""
|
|
45
|
+
Internet address of the reference.
|
|
46
|
+
"""
|
|
47
|
+
title: Optional[str] = None
|
|
48
|
+
"""
|
|
49
|
+
Title of the work.
|
|
50
|
+
"""
|
|
51
|
+
publisher: Optional[str] = None
|
|
52
|
+
"""
|
|
53
|
+
Publisher of the work.
|
|
54
|
+
"""
|
|
55
|
+
journal: Optional[str] = None
|
|
56
|
+
"""
|
|
57
|
+
Journal in which the work appeared.
|
|
58
|
+
"""
|
|
59
|
+
volume: Optional[str] = None
|
|
60
|
+
"""
|
|
61
|
+
Volume of the series in which the work appeared.
|
|
62
|
+
"""
|
|
63
|
+
year: Optional[str] = None
|
|
64
|
+
"""
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65
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+
Year in which the reference was published.
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66
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+
"""
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67
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+
issue: Optional[str] = None
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68
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+
"""
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69
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+
Issue of the collection in which the work appeared.
|
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70
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+
"""
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71
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+
pages: Optional[PagesSchema] = Field(None, title="pages schema")
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72
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+
"""
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73
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+
Start and end pages of the work.
|
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74
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+
"""
|
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75
|
+
authors: Optional[List[ExperimentAuthorSchema]] = None
|
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76
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+
"""
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77
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+
List of authors of the work.
|
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78
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+
"""
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79
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+
editors: Optional[List[ExperimentAuthorSchema]] = None
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80
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+
"""
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81
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+
List of editors of the work.
|
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82
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+
"""
|
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83
|
+
reference: Optional[List[Dict[str, Any]]] = None
|
|
84
|
+
"""
|
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85
|
+
References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
|
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86
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+
"""
|
|
@@ -0,0 +1,16 @@
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1
|
+
# generated by datamodel-codegen:
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2
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+
# filename: core/reference/literature/name.json
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3
|
+
# version: 0.25.5
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4
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+
|
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5
|
+
from __future__ import annotations
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6
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+
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7
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+
from typing import Optional
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8
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+
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9
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+
from pydantic import BaseModel
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10
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+
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11
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+
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12
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+
class ExperimentAuthorSchema(BaseModel):
|
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13
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+
first: str
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14
|
+
middle: Optional[str] = None
|
|
15
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+
last: str
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16
|
+
affiliation: Optional[str] = None
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|
@@ -0,0 +1,14 @@
|
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1
|
+
# generated by datamodel-codegen:
|
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2
|
+
# filename: core/reference/literature/pages.json
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3
|
+
# version: 0.25.5
|
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4
|
+
|
|
5
|
+
from __future__ import annotations
|
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6
|
+
|
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7
|
+
from typing import Optional
|
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8
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+
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|
9
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+
from pydantic import BaseModel
|
|
10
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+
|
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11
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+
|
|
12
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+
class PagesSchema(BaseModel):
|
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13
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+
start: str
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14
|
+
end: Optional[str] = None
|
|
@@ -0,0 +1,49 @@
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|
1
|
+
# generated by datamodel-codegen:
|
|
2
|
+
# filename: core/reference/modeling.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from enum import Enum
|
|
8
|
+
from typing import Optional
|
|
9
|
+
|
|
10
|
+
from pydantic import BaseModel, Field, RootModel, constr
|
|
11
|
+
|
|
12
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+
|
|
13
|
+
class Type(Enum):
|
|
14
|
+
exabyte = "exabyte"
|
|
15
|
+
|
|
16
|
+
|
|
17
|
+
class EntityReferenceSchema(BaseModel):
|
|
18
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
19
|
+
"""
|
|
20
|
+
entity identity
|
|
21
|
+
"""
|
|
22
|
+
cls: Optional[str] = None
|
|
23
|
+
"""
|
|
24
|
+
entity class
|
|
25
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+
"""
|
|
26
|
+
slug: Optional[str] = None
|
|
27
|
+
"""
|
|
28
|
+
entity slug
|
|
29
|
+
"""
|
|
30
|
+
|
|
31
|
+
|
|
32
|
+
class InfoForCharacteristicObtainedByExabyteCalculation(BaseModel):
|
|
33
|
+
type: Optional[Type] = None
|
|
34
|
+
title: constr(max_length=300)
|
|
35
|
+
"""
|
|
36
|
+
Human-readable title of the job
|
|
37
|
+
"""
|
|
38
|
+
field_id: str = Field(..., alias="_id")
|
|
39
|
+
"""
|
|
40
|
+
job identifier
|
|
41
|
+
"""
|
|
42
|
+
owner: EntityReferenceSchema = Field(..., title="entity reference schema")
|
|
43
|
+
|
|
44
|
+
|
|
45
|
+
class ESSE(RootModel[InfoForCharacteristicObtainedByExabyteCalculation]):
|
|
46
|
+
root: InfoForCharacteristicObtainedByExabyteCalculation = Field(
|
|
47
|
+
...,
|
|
48
|
+
title="info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable",
|
|
49
|
+
)
|
|
@@ -0,0 +1,42 @@
|
|
|
1
|
+
# generated by datamodel-codegen:
|
|
2
|
+
# filename: core/reference/modeling/exabyte.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from enum import Enum
|
|
8
|
+
from typing import Optional
|
|
9
|
+
|
|
10
|
+
from pydantic import BaseModel, Field, constr
|
|
11
|
+
|
|
12
|
+
|
|
13
|
+
class Type(Enum):
|
|
14
|
+
exabyte = "exabyte"
|
|
15
|
+
|
|
16
|
+
|
|
17
|
+
class EntityReferenceSchema(BaseModel):
|
|
18
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
19
|
+
"""
|
|
20
|
+
entity identity
|
|
21
|
+
"""
|
|
22
|
+
cls: Optional[str] = None
|
|
23
|
+
"""
|
|
24
|
+
entity class
|
|
25
|
+
"""
|
|
26
|
+
slug: Optional[str] = None
|
|
27
|
+
"""
|
|
28
|
+
entity slug
|
|
29
|
+
"""
|
|
30
|
+
|
|
31
|
+
|
|
32
|
+
class InfoForCharacteristicObtainedByExabyteCalculation(BaseModel):
|
|
33
|
+
type: Optional[Type] = None
|
|
34
|
+
title: constr(max_length=300)
|
|
35
|
+
"""
|
|
36
|
+
Human-readable title of the job
|
|
37
|
+
"""
|
|
38
|
+
field_id: str = Field(..., alias="_id")
|
|
39
|
+
"""
|
|
40
|
+
job identifier
|
|
41
|
+
"""
|
|
42
|
+
owner: EntityReferenceSchema = Field(..., title="entity reference schema")
|