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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pb = "pb"
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# generated by datamodel-codegen:
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# filename: models_category/pb/qm/enum_options.json
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# version: 0.25.5
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# generated by datamodel-codegen:
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# filename: models_category/pb/qm/semp.json
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# version: 0.25.5
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from __future__ import annotations
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from enum import Enum
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name: str
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descriptive human-readable name of entry
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slug: str
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machine-readable identifier
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"""
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class SlugifiedEntryOrSlug(Enum):
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semp = "semp"
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class SlugifiedEntryOrSlug240(Enum):
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qm = "qm"
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class SlugifiedEntryOrSlug241(Enum):
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pb = "pb"
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class SemiEmpiricalCategorySchema(BaseModel):
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tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug240]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug241]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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# generated by datamodel-codegen:
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# filename: models_category/st.json
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# version: 0.25.5
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from __future__ import annotations
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from enum import Enum
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from pydantic import BaseModel, Field
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class SlugifiedEntry(BaseModel):
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name: str
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"""
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descriptive human-readable name of entry
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"""
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slug: str
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"""
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machine-readable identifier
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"""
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class SlugifiedEntryOrSlug(Enum):
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st = "st"
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class StatisticalModelCategorySchema(BaseModel):
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tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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tier2: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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# generated by datamodel-codegen:
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# filename: models_category/st/det.json
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# version: 0.25.5
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from __future__ import annotations
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from enum import Enum
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from pydantic import BaseModel, Field
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class SlugifiedEntry(BaseModel):
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name: str
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"""
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descriptive human-readable name of entry
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"""
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slug: str
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"""
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machine-readable identifier
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"""
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class SlugifiedEntryOrSlug(Enum):
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det = "det"
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class SlugifiedEntryOrSlug38(Enum):
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st = "st"
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class DeterministicModelCategorySchema(BaseModel):
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tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug38]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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# generated by datamodel-codegen:
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# filename: models_category/st/det/enum_options.json
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# version: 0.25.5
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from __future__ import annotations
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from typing import Any
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from pydantic import RootModel
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class ESSE(RootModel[Any]):
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root: Any
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@@ -0,0 +1,56 @@
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# generated by datamodel-codegen:
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# filename: models_category/st/det/ml.json
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|
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# version: 0.25.5
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from __future__ import annotations
|
|
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|
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|
|
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|
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from enum import Enum
|
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from typing import Optional, Union
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from pydantic import BaseModel, Field
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class SlugifiedEntry(BaseModel):
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name: str
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"""
|
|
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descriptive human-readable name of entry
|
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"""
|
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slug: str
|
|
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|
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"""
|
|
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machine-readable identifier
|
|
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|
+
"""
|
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+
|
|
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|
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|
|
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|
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class SlugifiedEntryOrSlug(Enum):
|
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|
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ml = "ml"
|
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|
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|
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|
|
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|
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class SlugifiedEntryOrSlug157(Enum):
|
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det = "det"
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class SlugifiedEntryOrSlug158(Enum):
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st = "st"
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+
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35
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class MachineLearningModelCategorySchema(BaseModel):
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tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
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"""
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tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug157]] = Field(None, title="slugified entry or slug")
|
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"""
|
|
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contains either object with slugified entry or slug only as a string
|
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+
"""
|
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+
tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug158]] = Field(None, title="slugified entry or slug")
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"""
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contains either object with slugified entry or slug only as a string
|
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"""
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type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
|
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"""
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+
contains either object with slugified entry or slug only as a string
|
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|
+
"""
|
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subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
|
|
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|
+
"""
|
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|
+
contains either object with slugified entry or slug only as a string
|
|
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"""
|
|
@@ -0,0 +1,13 @@
|
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|
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|
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# generated by datamodel-codegen:
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# filename: models_category/st/det/ml/enum_options.json
|
|
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|
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# version: 0.25.5
|
|
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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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from typing import Any
|
|
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|
+
|
|
9
|
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from pydantic import RootModel
|
|
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|
+
|
|
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|
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|
|
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|
+
class ESSE(RootModel[Any]):
|
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root: Any
|
|
@@ -0,0 +1,60 @@
|
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|
+
# generated by datamodel-codegen:
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|
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# filename: models_category/st/det/ml/re.json
|
|
3
|
+
# version: 0.25.5
|
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|
+
|
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|
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from __future__ import annotations
|
|
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|
+
|
|
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|
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from enum import Enum
|
|
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|
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from typing import Optional, Union
|
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|
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|
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from pydantic import BaseModel, Field
|
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class SlugifiedEntry(BaseModel):
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name: str
|
|
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|
+
"""
|
|
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|
+
descriptive human-readable name of entry
|
|
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|
+
"""
|
|
18
|
+
slug: str
|
|
19
|
+
"""
|
|
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|
+
machine-readable identifier
|
|
21
|
+
"""
|
|
22
|
+
|
|
23
|
+
|
|
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|
+
class SlugifiedEntryOrSlug(Enum):
|
|
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|
+
re = "re"
|
|
26
|
+
|
|
27
|
+
|
|
28
|
+
class SlugifiedEntryOrSlug226(Enum):
|
|
29
|
+
ml = "ml"
|
|
30
|
+
|
|
31
|
+
|
|
32
|
+
class SlugifiedEntryOrSlug227(Enum):
|
|
33
|
+
det = "det"
|
|
34
|
+
|
|
35
|
+
|
|
36
|
+
class SlugifiedEntryOrSlug228(Enum):
|
|
37
|
+
st = "st"
|
|
38
|
+
|
|
39
|
+
|
|
40
|
+
class RegressionModelCategorySchema(BaseModel):
|
|
41
|
+
type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
|
|
42
|
+
"""
|
|
43
|
+
contains either object with slugified entry or slug only as a string
|
|
44
|
+
"""
|
|
45
|
+
tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug226]] = Field(None, title="slugified entry or slug")
|
|
46
|
+
"""
|
|
47
|
+
contains either object with slugified entry or slug only as a string
|
|
48
|
+
"""
|
|
49
|
+
tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug227]] = Field(None, title="slugified entry or slug")
|
|
50
|
+
"""
|
|
51
|
+
contains either object with slugified entry or slug only as a string
|
|
52
|
+
"""
|
|
53
|
+
tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug228]] = Field(None, title="slugified entry or slug")
|
|
54
|
+
"""
|
|
55
|
+
contains either object with slugified entry or slug only as a string
|
|
56
|
+
"""
|
|
57
|
+
subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
|
|
58
|
+
"""
|
|
59
|
+
contains either object with slugified entry or slug only as a string
|
|
60
|
+
"""
|
|
@@ -0,0 +1,13 @@
|
|
|
1
|
+
# generated by datamodel-codegen:
|
|
2
|
+
# filename: models_category/st/enum_options.json
|
|
3
|
+
# version: 0.25.5
|
|
4
|
+
|
|
5
|
+
from __future__ import annotations
|
|
6
|
+
|
|
7
|
+
from typing import Any
|
|
8
|
+
|
|
9
|
+
from pydantic import RootModel
|
|
10
|
+
|
|
11
|
+
|
|
12
|
+
class ESSE(RootModel[Any]):
|
|
13
|
+
root: Any
|