mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/properties.py +2 -2
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/__init__.py +1 -1
- mat3ra/esse/models/core/__init__.py +1 -1
- 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 +1 -1
- mat3ra/esse/models/core/abstract/point.py +1 -1
- mat3ra/esse/models/core/abstract/vector.py +1 -1
- 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 +1 -1
- mat3ra/esse/models/core/primitive/array_of_3_booleans.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_3_numbers.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_ids.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_strings.py +1 -1
- mat3ra/esse/models/core/primitive/axis.py +1 -1
- mat3ra/esse/models/core/primitive/group_info.py +1 -1
- mat3ra/esse/models/core/primitive/integer_one_or_zero.py +1 -1
- mat3ra/esse/models/core/primitive/integer_positive_single_digit.py +11 -0
- mat3ra/esse/models/core/primitive/linked_list/__init__.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/base_node.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/named_node.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +1 -1
- mat3ra/esse/models/core/primitive/scalar.py +1 -1
- mat3ra/esse/models/core/primitive/slugified_entry.py +1 -1
- mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +1 -1
- mat3ra/esse/models/core/primitive/string.py +1 -1
- mat3ra/esse/models/core/reference/__init__.py +2 -2
- mat3ra/esse/models/core/reference/exabyte.py +1 -1
- mat3ra/esse/models/core/reference/experiment/__init__.py +1 -1
- mat3ra/esse/models/core/reference/experiment/condition.py +1 -1
- mat3ra/esse/models/core/reference/experiment/location.py +1 -1
- mat3ra/esse/models/core/reference/literature/__init__.py +1 -1
- mat3ra/esse/models/core/reference/literature/name.py +1 -1
- mat3ra/esse/models/core/reference/literature/pages.py +1 -1
- mat3ra/esse/models/core/reference/modeling/__init__.py +2 -2
- mat3ra/esse/models/core/reference/modeling/exabyte.py +2 -2
- mat3ra/esse/models/core/reusable/__init__.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/__init__.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/value_number.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/value_string.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_orbital.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_scalars.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_strings.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_vectors.py +1 -1
- mat3ra/esse/models/core/reusable/band_gap.py +1 -1
- mat3ra/esse/models/core/reusable/categories.py +1 -1
- mat3ra/esse/models/core/reusable/category_path.py +1 -1
- mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +1 -1
- mat3ra/esse/models/core/reusable/energy.py +3 -3
- mat3ra/esse/models/core/reusable/file_metadata.py +1 -1
- mat3ra/esse/models/core/reusable/frequency_function_matrix.py +1 -1
- mat3ra/esse/models/core/reusable/object_storage_container_data.py +1 -1
- mat3ra/esse/models/definitions/__init__.py +1 -1
- mat3ra/esse/models/definitions/constants.py +40 -0
- mat3ra/esse/models/definitions/units.py +4 -4
- mat3ra/esse/models/element.py +11 -12
- mat3ra/esse/models/in_memory_entity/__init__.py +1 -1
- mat3ra/esse/models/in_memory_entity/base.py +2 -35
- mat3ra/esse/models/in_memory_entity/defaultable.py +2 -35
- mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +61 -0
- mat3ra/esse/models/in_memory_entity/named.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +1 -34
- mat3ra/esse/models/job/__init__.py +15 -630
- mat3ra/esse/models/job/base.py +2 -34
- mat3ra/esse/models/job/compute.py +1 -1
- mat3ra/esse/models/material/__init__.py +46 -76
- mat3ra/esse/models/material/consistency_check.py +40 -0
- mat3ra/esse/models/material/conventional.py +1 -1
- mat3ra/esse/models/method/__init__.py +1 -1
- mat3ra/esse/models/method/categorized_method.py +1 -1
- mat3ra/esse/models/method/method_parameters.py +1 -1
- mat3ra/esse/models/method/unit_method.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/fd.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/regression.py +1 -1
- mat3ra/esse/models/methods_category/physical/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/localorbital.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/regression.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/unknown.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/cg.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/davidson.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/data.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/physical/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/dunning.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/other.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/pople.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/file.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +1 -1
- mat3ra/esse/models/methods_directory/physical/pw.py +1 -1
- mat3ra/esse/models/methods_directory/physical/smearing.py +1 -1
- mat3ra/esse/models/methods_directory/physical/tetrahedron.py +1 -1
- mat3ra/esse/models/model/__init__.py +1 -1
- mat3ra/esse/models/model/categorized_model.py +1 -1
- mat3ra/esse/models/model/mixins/__init__.py +1 -1
- mat3ra/esse/models/model/mixins/dft/__init__.py +1 -3
- mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/enum_options.py +1 -1
- mat3ra/esse/models/model/mixins/dft/gga_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/lda_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/mgga_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dispersion_correction.py +1 -1
- mat3ra/esse/models/model/mixins/enum_options.py +1 -1
- mat3ra/esse/models/model/mixins/hubbard.py +1 -1
- mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +1 -1
- mat3ra/esse/models/model/mixins/spin_polarization.py +1 -1
- mat3ra/esse/models/model/model_parameters.py +1 -1
- mat3ra/esse/models/model/model_without_method.py +1 -1
- mat3ra/esse/models/models_category/__init__.py +1 -1
- mat3ra/esse/models/models_category/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/gw.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/semp.py +1 -1
- mat3ra/esse/models/models_category/st/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/enum_options.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/enum_options.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/re.py +1 -1
- mat3ra/esse/models/models_category/st/enum_options.py +1 -1
- mat3ra/esse/models/models_directory/__init__.py +1 -1
- mat3ra/esse/models/models_directory/double_hybrid.py +1 -1
- mat3ra/esse/models/models_directory/gga.py +1 -1
- mat3ra/esse/models/models_directory/gw.py +1 -1
- mat3ra/esse/models/models_directory/hybrid.py +1 -1
- mat3ra/esse/models/models_directory/lda.py +1 -1
- mat3ra/esse/models/models_directory/legacy/__init__.py +1 -1
- mat3ra/esse/models/models_directory/legacy/dft.py +1 -1
- mat3ra/esse/models/models_directory/legacy/ml.py +1 -1
- mat3ra/esse/models/models_directory/legacy/unknown.py +1 -1
- mat3ra/esse/models/models_directory/mgga.py +1 -1
- mat3ra/esse/models/models_directory/re.py +1 -1
- mat3ra/esse/models/project.py +1 -34
- mat3ra/esse/models/properties_directory/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/derived_properties.py +12 -13
- mat3ra/esse/models/properties_directory/electronic_configuration.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +5 -6
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +5 -6
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -11
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -5
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +6 -15
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +5 -5
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +4 -4
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +27 -27
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +5 -5
- mat3ra/esse/models/properties_directory/scalar/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/pressure.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_force.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
- mat3ra/esse/models/properties_directory/structural/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/structural/atomic_forces.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +10 -36
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +5 -6
- mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py +14 -0
- mat3ra/esse/models/properties_directory/structural/basis/bonds.py +1 -1
- mat3ra/esse/models/properties_directory/structural/density.py +1 -1
- mat3ra/esse/models/properties_directory/structural/elemental_ratio.py +1 -1
- mat3ra/esse/models/properties_directory/structural/inchi.py +1 -1
- mat3ra/esse/models/properties_directory/structural/inchi_key.py +1 -1
- mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +14 -17
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +10 -7
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +5 -6
- mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +2 -2
- mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +4 -3
- mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +1 -1
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
- mat3ra/esse/models/properties_directory/structural/p_norm.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
- mat3ra/esse/models/properties_directory/structural/symmetry.py +1 -1
- mat3ra/esse/models/properties_directory/structural/volume.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +3 -3
- mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py +1 -1
- mat3ra/esse/models/property/__init__.py +1 -1
- mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py +1 -3
- 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 +1 -1
- mat3ra/esse/models/property/base/__init__.py +0 -32
- mat3ra/esse/models/property/base.py +200 -0
- mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py +1 -3
- 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 +1 -1
- mat3ra/esse/models/property/meta/__init__.py +0 -32
- mat3ra/esse/models/property/meta.py +200 -0
- mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py +1 -3
- 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 +1 -1
- mat3ra/esse/models/property/raw/__init__.py +0 -32
- mat3ra/esse/models/property/raw.py +200 -0
- mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py +1 -3
- 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 +1 -1
- mat3ra/esse/models/property/source.py +150 -0
- mat3ra/esse/models/software/__init__.py +1 -1
- mat3ra/esse/models/software/application.py +2 -35
- mat3ra/esse/models/software/executable.py +1 -34
- mat3ra/esse/models/software/flavor.py +1 -34
- mat3ra/esse/models/software/template.py +1 -34
- mat3ra/esse/models/software_directory/ml/__init__.py +1 -1
- mat3ra/esse/models/software_directory/ml/exabyteml.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +4 -489
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +1 -3
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +2 -54
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +2 -34
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +4 -36
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +2 -34
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +1 -33
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +1 -33
- mat3ra/esse/models/software_directory/modeling/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/deepmd.py +2 -34
- mat3ra/esse/models/software_directory/modeling/espresso/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/espresso/arguments.py +1 -1
- mat3ra/esse/models/software_directory/modeling/nwchem.py +2 -34
- mat3ra/esse/models/software_directory/modeling/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -93
- mat3ra/esse/models/software_directory/modeling/vasp.py +2 -34
- mat3ra/esse/models/software_directory/scripting/__init__.py +1 -1
- mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +2 -34
- mat3ra/esse/models/software_directory/scripting/python.py +1 -33
- mat3ra/esse/models/software_directory/scripting/shell.py +2 -34
- mat3ra/esse/models/software_directory/scripting/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -93
- mat3ra/esse/models/system/__init__.py +1 -1
- mat3ra/esse/models/system/_material.py +2 -2
- mat3ra/esse/models/system/_parent_job.py +2 -2
- mat3ra/esse/models/system/_project.py +2 -2
- mat3ra/esse/models/system/bankable.py +1 -1
- mat3ra/esse/models/system/consistency_check.py +2 -8
- mat3ra/esse/models/system/creator.py +2 -2
- mat3ra/esse/models/system/creator_account.py +2 -2
- mat3ra/esse/models/system/database_source.py +1 -1
- mat3ra/esse/models/system/defaultable.py +1 -1
- mat3ra/esse/models/system/description.py +2 -2
- mat3ra/esse/models/system/entity_reference.py +2 -2
- mat3ra/esse/models/system/file_source.py +1 -1
- mat3ra/esse/models/system/has_consistency_check.py +39 -0
- mat3ra/esse/models/system/history.py +1 -1
- mat3ra/esse/models/system/iframe_message.py +1 -1
- mat3ra/esse/models/system/in_set.py +2 -2
- mat3ra/esse/models/system/is_multi_material.py +1 -1
- mat3ra/esse/models/system/is_outdated.py +1 -1
- mat3ra/esse/models/system/job_extended.py +2 -2
- mat3ra/esse/models/system/message.py +1 -1
- mat3ra/esse/models/system/metadata.py +1 -1
- mat3ra/esse/models/system/name.py +1 -1
- mat3ra/esse/models/system/owner.py +2 -2
- mat3ra/esse/models/system/path.py +1 -1
- mat3ra/esse/models/system/path_entity.py +1 -1
- mat3ra/esse/models/system/schema_version.py +1 -1
- mat3ra/esse/models/system/scope.py +1 -1
- mat3ra/esse/models/system/set.py +1 -1
- mat3ra/esse/models/system/sharing.py +1 -1
- mat3ra/esse/models/system/soft_removable.py +1 -1
- mat3ra/esse/models/system/status.py +1 -1
- mat3ra/esse/models/system/tags.py +1 -1
- mat3ra/esse/models/system/timestampable.py +5 -4
- mat3ra/esse/models/system/use_values.py +1 -1
- mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/__init__.py +1 -1
- mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/atoms.py +4 -4
- mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/db_entry.py +4 -4
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +2 -1989
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +6 -6
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +1990 -0
- mat3ra/esse/models/workflow/__init__.py +14 -609
- mat3ra/esse/models/workflow/base.py +1 -34
- mat3ra/esse/models/workflow/base_flow.py +1 -1
- mat3ra/esse/models/workflow/scope.py +1 -1
- mat3ra/esse/models/workflow/subworkflow/__init__.py +7 -291
- mat3ra/esse/models/workflow/subworkflow/unit.py +6 -219
- mat3ra/esse/models/workflow/unit/__init__.py +8 -261
- mat3ra/esse/models/workflow/unit/assertion.py +1 -33
- mat3ra/esse/models/workflow/unit/assignment.py +1 -33
- mat3ra/esse/models/workflow/unit/base.py +1 -33
- mat3ra/esse/models/workflow/unit/condition.py +1 -33
- mat3ra/esse/models/workflow/unit/execution.py +1 -93
- mat3ra/esse/models/workflow/unit/input/__init__.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItem.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItemId.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_map_input/values.py +1 -1
- mat3ra/esse/models/workflow/unit/io/__init__.py +2 -34
- mat3ra/esse/models/workflow/unit/io/api.py +1 -1
- mat3ra/esse/models/workflow/unit/io/db.py +3 -3
- mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
- mat3ra/esse/models/workflow/unit/map.py +1 -33
- mat3ra/esse/models/workflow/unit/processing.py +1 -33
- mat3ra/esse/models/workflow/unit/reduce.py +1 -33
- mat3ra/esse/models/workflow/unit/runtime/__init__.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +1 -1
- mat3ra/esse/models/workflow/unit/subworkflow.py +1 -33
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/METADATA +3 -2
- mat3ra_esse-2025.4.3.post0.dist-info/RECORD +471 -0
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/WHEEL +1 -1
- mat3ra_esse-2024.12.19.post1.dist-info/RECORD +0 -453
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info/licenses}/LICENSE.md +0 -0
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/top_level.txt +0 -0
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Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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name: Name
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severity: Severity
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Severity level of the problem, which is used in UI to differentiate.
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message: str
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Message generated by the consistency check describing the problem.
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extra="allow",
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entity slug
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"""
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"""
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entity's schema version. Used to distinct between different schemas.
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execution = "execution"
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"""
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Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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"""
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name: Name
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"""
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Name of the consistency check that is performed, which is listed in an enum.
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"""
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severity: Severity
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"""
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Severity level of the problem, which is used in UI to differentiate.
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-
"""
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message: str
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"""
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Message generated by the consistency check describing the problem.
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"""
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class ApplicationSchemaBase(BaseModel):
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model_config = ConfigDict(
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extra="allow",
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entity slug
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"""
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systemName: Optional[str] = None
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schemaVersion: Optional[str] = "2022.8.16"
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"""
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entity's schema version. Used to distinct between different schemas.
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@@ -686,25 +573,6 @@ class ApplicationSchemaBase(BaseModel):
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"""
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class ConsistencyCheck59(BaseModel):
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key: str
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-
"""
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-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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-
"""
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name: Name
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"""
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Name of the consistency check that is performed, which is listed in an enum.
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-
"""
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severity: Severity
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-
"""
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Severity level of the problem, which is used in UI to differentiate.
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-
"""
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-
message: str
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-
"""
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Message generated by the consistency check describing the problem.
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-
"""
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-
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-
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class ExecutableSchema(BaseModel):
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name: str
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"""
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@@ -727,7 +595,6 @@ class ExecutableSchema(BaseModel):
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entity slug
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|
"""
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systemName: Optional[str] = None
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|
-
consistencyChecks: Optional[List[ConsistencyCheck59]] = None
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|
schemaVersion: Optional[str] = "2022.8.16"
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|
"""
|
|
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|
entity's schema version. Used to distinct between different schemas.
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@@ -766,25 +633,6 @@ class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
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766
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"""
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|
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-
class ConsistencyCheck60(BaseModel):
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key: str
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|
-
"""
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|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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|
-
"""
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|
-
name: Name
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|
-
"""
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|
-
Name of the consistency check that is performed, which is listed in an enum.
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-
"""
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|
-
severity: Severity
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|
-
"""
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|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
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|
-
"""
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|
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|
-
message: str
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|
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|
-
"""
|
|
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|
-
Message generated by the consistency check describing the problem.
|
|
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|
-
"""
|
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|
-
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-
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|
class FlavorSchema(BaseModel):
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|
executableId: Optional[str] = None
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|
"""
|
|
@@ -810,7 +658,6 @@ class FlavorSchema(BaseModel):
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|
entity slug
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|
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|
"""
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|
systemName: Optional[str] = None
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|
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|
-
consistencyChecks: Optional[List[ConsistencyCheck60]] = None
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|
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|
schemaVersion: Optional[str] = "2022.8.16"
|
|
815
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|
"""
|
|
816
663
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -841,25 +688,6 @@ class FlavorSchema(BaseModel):
|
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|
841
688
|
"""
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|
842
689
|
|
|
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690
|
|
|
844
|
-
class ConsistencyCheck61(BaseModel):
|
|
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|
-
key: str
|
|
846
|
-
"""
|
|
847
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
848
|
-
"""
|
|
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|
-
name: Name
|
|
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|
-
"""
|
|
851
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
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|
-
"""
|
|
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|
-
severity: Severity
|
|
854
|
-
"""
|
|
855
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
856
|
-
"""
|
|
857
|
-
message: str
|
|
858
|
-
"""
|
|
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|
-
Message generated by the consistency check describing the problem.
|
|
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|
-
"""
|
|
861
|
-
|
|
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|
-
|
|
863
691
|
class ExecutionUnitSchemaBase(BaseModel):
|
|
864
692
|
model_config = ConfigDict(
|
|
865
693
|
extra="allow",
|
|
@@ -880,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
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|
|
880
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|
entity identity
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|
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|
"""
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|
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|
isDraft: Optional[bool] = None
|
|
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|
-
name:
|
|
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|
+
name: str
|
|
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|
"""
|
|
885
713
|
name of the unit. e.g. pw_scf
|
|
886
714
|
"""
|
|
@@ -910,7 +738,6 @@ class ExecutionUnitSchemaBase(BaseModel):
|
|
|
910
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|
entity slug
|
|
911
739
|
"""
|
|
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|
systemName: Optional[str] = None
|
|
913
|
-
consistencyChecks: Optional[List[ConsistencyCheck61]] = None
|
|
914
741
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
915
742
|
"""
|
|
916
743
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -946,25 +773,6 @@ class Type39(Enum):
|
|
|
946
773
|
assignment = "assignment"
|
|
947
774
|
|
|
948
775
|
|
|
949
|
-
class ConsistencyCheck62(BaseModel):
|
|
950
|
-
key: str
|
|
951
|
-
"""
|
|
952
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
953
|
-
"""
|
|
954
|
-
name: Name
|
|
955
|
-
"""
|
|
956
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
957
|
-
"""
|
|
958
|
-
severity: Severity
|
|
959
|
-
"""
|
|
960
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
961
|
-
"""
|
|
962
|
-
message: str
|
|
963
|
-
"""
|
|
964
|
-
Message generated by the consistency check describing the problem.
|
|
965
|
-
"""
|
|
966
|
-
|
|
967
|
-
|
|
968
776
|
class AssignmentUnitSchema(BaseModel):
|
|
969
777
|
model_config = ConfigDict(
|
|
970
778
|
extra="allow",
|
|
@@ -973,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
|
|
|
973
781
|
"""
|
|
974
782
|
type of the unit
|
|
975
783
|
"""
|
|
976
|
-
input:
|
|
784
|
+
input: List[WorkflowUnitInputSchema]
|
|
977
785
|
"""
|
|
978
786
|
Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
979
787
|
"""
|
|
@@ -1020,7 +828,6 @@ class AssignmentUnitSchema(BaseModel):
|
|
|
1020
828
|
entity slug
|
|
1021
829
|
"""
|
|
1022
830
|
systemName: Optional[str] = None
|
|
1023
|
-
consistencyChecks: Optional[List[ConsistencyCheck62]] = None
|
|
1024
831
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
1025
832
|
"""
|
|
1026
833
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -1057,25 +864,6 @@ class Type40(Enum):
|
|
|
1057
864
|
processing = "processing"
|
|
1058
865
|
|
|
1059
866
|
|
|
1060
|
-
class ConsistencyCheck63(BaseModel):
|
|
1061
|
-
key: str
|
|
1062
|
-
"""
|
|
1063
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1064
|
-
"""
|
|
1065
|
-
name: Name
|
|
1066
|
-
"""
|
|
1067
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
1068
|
-
"""
|
|
1069
|
-
severity: Severity
|
|
1070
|
-
"""
|
|
1071
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1072
|
-
"""
|
|
1073
|
-
message: str
|
|
1074
|
-
"""
|
|
1075
|
-
Message generated by the consistency check describing the problem.
|
|
1076
|
-
"""
|
|
1077
|
-
|
|
1078
|
-
|
|
1079
867
|
class ProcessingUnitSchema(BaseModel):
|
|
1080
868
|
model_config = ConfigDict(
|
|
1081
869
|
extra="allow",
|
|
@@ -1101,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
|
|
|
1101
889
|
entity identity
|
|
1102
890
|
"""
|
|
1103
891
|
isDraft: Optional[bool] = None
|
|
1104
|
-
name:
|
|
892
|
+
name: str
|
|
1105
893
|
"""
|
|
1106
894
|
name of the unit. e.g. pw_scf
|
|
1107
895
|
"""
|
|
@@ -1131,7 +919,6 @@ class ProcessingUnitSchema(BaseModel):
|
|
|
1131
919
|
entity slug
|
|
1132
920
|
"""
|
|
1133
921
|
systemName: Optional[str] = None
|
|
1134
|
-
consistencyChecks: Optional[List[ConsistencyCheck63]] = None
|
|
1135
922
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
1136
923
|
"""
|
|
1137
924
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -1221,77 +1008,6 @@ class BaseModelModel(BaseModel):
|
|
|
1221
1008
|
method: BaseMethod = Field(..., title="base method")
|
|
1222
1009
|
|
|
1223
1010
|
|
|
1224
|
-
class ConsistencyCheck64(BaseModel):
|
|
1225
|
-
key: str
|
|
1226
|
-
"""
|
|
1227
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1228
|
-
"""
|
|
1229
|
-
name: Name
|
|
1230
|
-
"""
|
|
1231
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
1232
|
-
"""
|
|
1233
|
-
severity: Severity
|
|
1234
|
-
"""
|
|
1235
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1236
|
-
"""
|
|
1237
|
-
message: str
|
|
1238
|
-
"""
|
|
1239
|
-
Message generated by the consistency check describing the problem.
|
|
1240
|
-
"""
|
|
1241
|
-
|
|
1242
|
-
|
|
1243
|
-
class ApplicationSchemaBase11(BaseModel):
|
|
1244
|
-
model_config = ConfigDict(
|
|
1245
|
-
extra="allow",
|
|
1246
|
-
)
|
|
1247
|
-
shortName: Optional[str] = None
|
|
1248
|
-
"""
|
|
1249
|
-
The short name of the application. e.g. qe
|
|
1250
|
-
"""
|
|
1251
|
-
summary: Optional[str] = None
|
|
1252
|
-
"""
|
|
1253
|
-
Application's short description.
|
|
1254
|
-
"""
|
|
1255
|
-
version: Optional[str] = None
|
|
1256
|
-
"""
|
|
1257
|
-
Application version. e.g. 5.3.5
|
|
1258
|
-
"""
|
|
1259
|
-
build: Optional[str] = None
|
|
1260
|
-
"""
|
|
1261
|
-
Application build. e.g. VTST
|
|
1262
|
-
"""
|
|
1263
|
-
hasAdvancedComputeOptions: Optional[bool] = None
|
|
1264
|
-
"""
|
|
1265
|
-
Whether advanced compute options are present
|
|
1266
|
-
"""
|
|
1267
|
-
isLicensed: Optional[bool] = None
|
|
1268
|
-
"""
|
|
1269
|
-
Whether licensing is present
|
|
1270
|
-
"""
|
|
1271
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
1272
|
-
"""
|
|
1273
|
-
entity identity
|
|
1274
|
-
"""
|
|
1275
|
-
slug: Optional[str] = None
|
|
1276
|
-
"""
|
|
1277
|
-
entity slug
|
|
1278
|
-
"""
|
|
1279
|
-
systemName: Optional[str] = None
|
|
1280
|
-
consistencyChecks: Optional[List[ConsistencyCheck64]] = None
|
|
1281
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
1282
|
-
"""
|
|
1283
|
-
entity's schema version. Used to distinct between different schemas.
|
|
1284
|
-
"""
|
|
1285
|
-
name: Optional[str] = None
|
|
1286
|
-
"""
|
|
1287
|
-
entity name
|
|
1288
|
-
"""
|
|
1289
|
-
isDefault: Optional[bool] = False
|
|
1290
|
-
"""
|
|
1291
|
-
Identifies that entity is defaultable
|
|
1292
|
-
"""
|
|
1293
|
-
|
|
1294
|
-
|
|
1295
1011
|
class Queue(Enum):
|
|
1296
1012
|
D = "D"
|
|
1297
1013
|
OR = "OR"
|
|
@@ -1449,7 +1165,7 @@ class Subworkflow(BaseModel):
|
|
|
1449
1165
|
Contains the Units of the subworkflow
|
|
1450
1166
|
"""
|
|
1451
1167
|
model: BaseModelModel = Field(..., title="base model")
|
|
1452
|
-
application:
|
|
1168
|
+
application: ApplicationSchemaBase = Field(..., title="application schema (base)")
|
|
1453
1169
|
isDraft: Optional[bool] = False
|
|
1454
1170
|
"""
|
|
1455
1171
|
Defines whether to store the results/properties extracted in this unit to properties collection
|
|
@@ -1494,7 +1210,7 @@ class DataIODatabaseInputOutputSchema7(BaseModel):
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"""
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db collection name
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"""
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-
draft: bool
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+
draft: Optional[bool] = True
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"""
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whether the result should be saved as draft
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"""
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@@ -1523,25 +1239,6 @@ class ObjectStorageIoSchema2(BaseModel):
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"""
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class ConsistencyCheck65(BaseModel):
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key: str
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-
"""
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-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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-
"""
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-
name: Name
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"""
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-
Name of the consistency check that is performed, which is listed in an enum.
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-
"""
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-
severity: Severity
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-
"""
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-
Severity level of the problem, which is used in UI to differentiate.
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-
"""
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-
message: str
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-
"""
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-
Message generated by the consistency check describing the problem.
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-
"""
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-
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-
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class DataIOUnitSchema2(BaseModel):
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model_config = ConfigDict(
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extra="allow",
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@@ -1594,7 +1291,6 @@ class DataIOUnitSchema2(BaseModel):
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entity slug
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"""
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systemName: Optional[str] = None
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-
consistencyChecks: Optional[List[ConsistencyCheck65]] = None
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schemaVersion: Optional[str] = "2022.8.16"
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"""
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entity's schema version. Used to distinct between different schemas.
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@@ -1630,25 +1326,6 @@ class Type42(Enum):
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reduce = "reduce"
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class ConsistencyCheck66(BaseModel):
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key: str
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-
"""
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-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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-
"""
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name: Name
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"""
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-
Name of the consistency check that is performed, which is listed in an enum.
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-
"""
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-
severity: Severity
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-
"""
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-
Severity level of the problem, which is used in UI to differentiate.
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-
"""
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-
message: str
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-
"""
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-
Message generated by the consistency check describing the problem.
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-
"""
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-
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-
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class ReduceUnitSchema1(BaseModel):
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model_config = ConfigDict(
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extra="allow",
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@@ -1700,7 +1377,6 @@ class ReduceUnitSchema1(BaseModel):
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entity slug
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"""
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systemName: Optional[str] = None
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-
consistencyChecks: Optional[List[ConsistencyCheck66]] = None
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|
schemaVersion: Optional[str] = "2022.8.16"
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"""
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entity's schema version. Used to distinct between different schemas.
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@@ -1736,25 +1412,6 @@ class Type43(Enum):
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condition = "condition"
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-
class ConsistencyCheck67(BaseModel):
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-
key: str
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1741
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-
"""
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1742
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-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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1743
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-
"""
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1744
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-
name: Name
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1745
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-
"""
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-
Name of the consistency check that is performed, which is listed in an enum.
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-
"""
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-
severity: Severity
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1749
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-
"""
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1750
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-
Severity level of the problem, which is used in UI to differentiate.
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1751
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-
"""
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1752
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-
message: str
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1753
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-
"""
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1754
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-
Message generated by the consistency check describing the problem.
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1755
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-
"""
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1756
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-
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1757
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-
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class ConditionUnitSchema2(BaseModel):
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1759
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|
model_config = ConfigDict(
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|
extra="allow",
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@@ -1822,7 +1479,6 @@ class ConditionUnitSchema2(BaseModel):
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|
entity slug
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|
"""
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systemName: Optional[str] = None
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|
-
consistencyChecks: Optional[List[ConsistencyCheck67]] = None
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|
schemaVersion: Optional[str] = "2022.8.16"
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|
"""
|
|
1828
1484
|
entity's schema version. Used to distinct between different schemas.
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|
@@ -1858,25 +1514,6 @@ class Type44(Enum):
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1858
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|
assertion = "assertion"
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1859
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1860
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-
class ConsistencyCheck68(BaseModel):
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-
key: str
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|
-
"""
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|
1864
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-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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|
1865
|
-
"""
|
|
1866
|
-
name: Name
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1867
|
-
"""
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|
-
Name of the consistency check that is performed, which is listed in an enum.
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1869
|
-
"""
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1870
|
-
severity: Severity
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1871
|
-
"""
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|
1872
|
-
Severity level of the problem, which is used in UI to differentiate.
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|
-
"""
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1874
|
-
message: str
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|
-
"""
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1876
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-
Message generated by the consistency check describing the problem.
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1877
|
-
"""
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1878
|
-
|
|
1879
|
-
|
|
1880
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|
class AssertionUnitSchema2(BaseModel):
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1881
1518
|
model_config = ConfigDict(
|
|
1882
1519
|
extra="allow",
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|
@@ -1928,7 +1565,6 @@ class AssertionUnitSchema2(BaseModel):
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1928
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|
entity slug
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1929
1566
|
"""
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|
1930
1567
|
systemName: Optional[str] = None
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|
1931
|
-
consistencyChecks: Optional[List[ConsistencyCheck68]] = None
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|
1932
1568
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
1933
1569
|
"""
|
|
1934
1570
|
entity's schema version. Used to distinct between different schemas.
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|
@@ -1964,96 +1600,6 @@ class Type45(Enum):
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1964
1600
|
execution = "execution"
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1965
1601
|
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1966
1602
|
|
|
1967
|
-
class ConsistencyCheck69(BaseModel):
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1968
|
-
key: str
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|
1969
|
-
"""
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|
1970
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1971
|
-
"""
|
|
1972
|
-
name: Name
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|
1973
|
-
"""
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|
1974
|
-
Name of the consistency check that is performed, which is listed in an enum.
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|
1975
|
-
"""
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|
1976
|
-
severity: Severity
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|
1977
|
-
"""
|
|
1978
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1979
|
-
"""
|
|
1980
|
-
message: str
|
|
1981
|
-
"""
|
|
1982
|
-
Message generated by the consistency check describing the problem.
|
|
1983
|
-
"""
|
|
1984
|
-
|
|
1985
|
-
|
|
1986
|
-
class ApplicationSchemaBase12(BaseModel):
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|
1987
|
-
model_config = ConfigDict(
|
|
1988
|
-
extra="allow",
|
|
1989
|
-
)
|
|
1990
|
-
shortName: Optional[str] = None
|
|
1991
|
-
"""
|
|
1992
|
-
The short name of the application. e.g. qe
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|
1993
|
-
"""
|
|
1994
|
-
summary: Optional[str] = None
|
|
1995
|
-
"""
|
|
1996
|
-
Application's short description.
|
|
1997
|
-
"""
|
|
1998
|
-
version: Optional[str] = None
|
|
1999
|
-
"""
|
|
2000
|
-
Application version. e.g. 5.3.5
|
|
2001
|
-
"""
|
|
2002
|
-
build: Optional[str] = None
|
|
2003
|
-
"""
|
|
2004
|
-
Application build. e.g. VTST
|
|
2005
|
-
"""
|
|
2006
|
-
hasAdvancedComputeOptions: Optional[bool] = None
|
|
2007
|
-
"""
|
|
2008
|
-
Whether advanced compute options are present
|
|
2009
|
-
"""
|
|
2010
|
-
isLicensed: Optional[bool] = None
|
|
2011
|
-
"""
|
|
2012
|
-
Whether licensing is present
|
|
2013
|
-
"""
|
|
2014
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
2015
|
-
"""
|
|
2016
|
-
entity identity
|
|
2017
|
-
"""
|
|
2018
|
-
slug: Optional[str] = None
|
|
2019
|
-
"""
|
|
2020
|
-
entity slug
|
|
2021
|
-
"""
|
|
2022
|
-
systemName: Optional[str] = None
|
|
2023
|
-
consistencyChecks: Optional[List[ConsistencyCheck69]] = None
|
|
2024
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
2025
|
-
"""
|
|
2026
|
-
entity's schema version. Used to distinct between different schemas.
|
|
2027
|
-
"""
|
|
2028
|
-
name: Optional[str] = None
|
|
2029
|
-
"""
|
|
2030
|
-
entity name
|
|
2031
|
-
"""
|
|
2032
|
-
isDefault: Optional[bool] = False
|
|
2033
|
-
"""
|
|
2034
|
-
Identifies that entity is defaultable
|
|
2035
|
-
"""
|
|
2036
|
-
|
|
2037
|
-
|
|
2038
|
-
class ConsistencyCheck70(BaseModel):
|
|
2039
|
-
key: str
|
|
2040
|
-
"""
|
|
2041
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2042
|
-
"""
|
|
2043
|
-
name: Name
|
|
2044
|
-
"""
|
|
2045
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2046
|
-
"""
|
|
2047
|
-
severity: Severity
|
|
2048
|
-
"""
|
|
2049
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2050
|
-
"""
|
|
2051
|
-
message: str
|
|
2052
|
-
"""
|
|
2053
|
-
Message generated by the consistency check describing the problem.
|
|
2054
|
-
"""
|
|
2055
|
-
|
|
2056
|
-
|
|
2057
1603
|
class ExecutableSchema11(BaseModel):
|
|
2058
1604
|
name: str
|
|
2059
1605
|
"""
|
|
@@ -2076,7 +1622,6 @@ class ExecutableSchema11(BaseModel):
|
|
|
2076
1622
|
entity slug
|
|
2077
1623
|
"""
|
|
2078
1624
|
systemName: Optional[str] = None
|
|
2079
|
-
consistencyChecks: Optional[List[ConsistencyCheck70]] = None
|
|
2080
1625
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2081
1626
|
"""
|
|
2082
1627
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2103,25 +1648,6 @@ class ExecutableSchema11(BaseModel):
|
|
|
2103
1648
|
"""
|
|
2104
1649
|
|
|
2105
1650
|
|
|
2106
|
-
class ConsistencyCheck71(BaseModel):
|
|
2107
|
-
key: str
|
|
2108
|
-
"""
|
|
2109
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2110
|
-
"""
|
|
2111
|
-
name: Name
|
|
2112
|
-
"""
|
|
2113
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2114
|
-
"""
|
|
2115
|
-
severity: Severity
|
|
2116
|
-
"""
|
|
2117
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2118
|
-
"""
|
|
2119
|
-
message: str
|
|
2120
|
-
"""
|
|
2121
|
-
Message generated by the consistency check describing the problem.
|
|
2122
|
-
"""
|
|
2123
|
-
|
|
2124
|
-
|
|
2125
1651
|
class FlavorSchema11(BaseModel):
|
|
2126
1652
|
executableId: Optional[str] = None
|
|
2127
1653
|
"""
|
|
@@ -2147,7 +1673,6 @@ class FlavorSchema11(BaseModel):
|
|
|
2147
1673
|
entity slug
|
|
2148
1674
|
"""
|
|
2149
1675
|
systemName: Optional[str] = None
|
|
2150
|
-
consistencyChecks: Optional[List[ConsistencyCheck71]] = None
|
|
2151
1676
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2152
1677
|
"""
|
|
2153
1678
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2178,25 +1703,6 @@ class FlavorSchema11(BaseModel):
|
|
|
2178
1703
|
"""
|
|
2179
1704
|
|
|
2180
1705
|
|
|
2181
|
-
class ConsistencyCheck72(BaseModel):
|
|
2182
|
-
key: str
|
|
2183
|
-
"""
|
|
2184
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2185
|
-
"""
|
|
2186
|
-
name: Name
|
|
2187
|
-
"""
|
|
2188
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2189
|
-
"""
|
|
2190
|
-
severity: Severity
|
|
2191
|
-
"""
|
|
2192
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2193
|
-
"""
|
|
2194
|
-
message: str
|
|
2195
|
-
"""
|
|
2196
|
-
Message generated by the consistency check describing the problem.
|
|
2197
|
-
"""
|
|
2198
|
-
|
|
2199
|
-
|
|
2200
1706
|
class ExecutionUnitSchemaBase2(BaseModel):
|
|
2201
1707
|
model_config = ConfigDict(
|
|
2202
1708
|
extra="allow",
|
|
@@ -2205,7 +1711,7 @@ class ExecutionUnitSchemaBase2(BaseModel):
|
|
|
2205
1711
|
"""
|
|
2206
1712
|
type of the unit
|
|
2207
1713
|
"""
|
|
2208
|
-
application:
|
|
1714
|
+
application: ApplicationSchemaBase = Field(..., title="application schema (base)")
|
|
2209
1715
|
executable: Optional[ExecutableSchema11] = Field(None, title="executable schema")
|
|
2210
1716
|
flavor: Optional[FlavorSchema11] = Field(None, title="flavor schema")
|
|
2211
1717
|
input: Any
|
|
@@ -2217,7 +1723,7 @@ class ExecutionUnitSchemaBase2(BaseModel):
|
|
|
2217
1723
|
entity identity
|
|
2218
1724
|
"""
|
|
2219
1725
|
isDraft: Optional[bool] = None
|
|
2220
|
-
name:
|
|
1726
|
+
name: str
|
|
2221
1727
|
"""
|
|
2222
1728
|
name of the unit. e.g. pw_scf
|
|
2223
1729
|
"""
|
|
@@ -2247,7 +1753,6 @@ class ExecutionUnitSchemaBase2(BaseModel):
|
|
|
2247
1753
|
entity slug
|
|
2248
1754
|
"""
|
|
2249
1755
|
systemName: Optional[str] = None
|
|
2250
|
-
consistencyChecks: Optional[List[ConsistencyCheck72]] = None
|
|
2251
1756
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2252
1757
|
"""
|
|
2253
1758
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2283,25 +1788,6 @@ class Type46(Enum):
|
|
|
2283
1788
|
assignment = "assignment"
|
|
2284
1789
|
|
|
2285
1790
|
|
|
2286
|
-
class ConsistencyCheck73(BaseModel):
|
|
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key: str
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-
"""
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-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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-
"""
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name: Name
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"""
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Name of the consistency check that is performed, which is listed in an enum.
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-
"""
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-
severity: Severity
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|
-
"""
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-
Severity level of the problem, which is used in UI to differentiate.
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-
"""
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-
message: str
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|
-
"""
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-
Message generated by the consistency check describing the problem.
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-
"""
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-
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-
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class AssignmentUnitSchema2(BaseModel):
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|
model_config = ConfigDict(
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|
extra="allow",
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|
@@ -2310,7 +1796,7 @@ class AssignmentUnitSchema2(BaseModel):
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|
"""
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type of the unit
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"""
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-
input:
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+
input: List[WorkflowUnitInputSchema]
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"""
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Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
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"""
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|
@@ -2357,7 +1843,6 @@ class AssignmentUnitSchema2(BaseModel):
|
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|
entity slug
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|
"""
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|
systemName: Optional[str] = None
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|
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|
-
consistencyChecks: Optional[List[ConsistencyCheck73]] = None
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|
schemaVersion: Optional[str] = "2022.8.16"
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|
"""
|
|
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|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2394,25 +1879,6 @@ class Type47(Enum):
|
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|
processing = "processing"
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|
|
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-
class ConsistencyCheck74(BaseModel):
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-
key: str
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|
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|
-
"""
|
|
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|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
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|
-
"""
|
|
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|
-
name: Name
|
|
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|
-
"""
|
|
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|
-
Name of the consistency check that is performed, which is listed in an enum.
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|
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|
-
"""
|
|
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|
-
severity: Severity
|
|
2407
|
-
"""
|
|
2408
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2409
|
-
"""
|
|
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|
-
message: str
|
|
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|
-
"""
|
|
2412
|
-
Message generated by the consistency check describing the problem.
|
|
2413
|
-
"""
|
|
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|
-
|
|
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|
-
|
|
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1882
|
class ProcessingUnitSchema1(BaseModel):
|
|
2417
1883
|
model_config = ConfigDict(
|
|
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1884
|
extra="allow",
|
|
@@ -2438,7 +1904,7 @@ class ProcessingUnitSchema1(BaseModel):
|
|
|
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1904
|
entity identity
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|
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|
"""
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|
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|
isDraft: Optional[bool] = None
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|
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|
-
name:
|
|
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|
+
name: str
|
|
2442
1908
|
"""
|
|
2443
1909
|
name of the unit. e.g. pw_scf
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|
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1910
|
"""
|
|
@@ -2468,7 +1934,6 @@ class ProcessingUnitSchema1(BaseModel):
|
|
|
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|
entity slug
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|
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|
"""
|
|
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|
systemName: Optional[str] = None
|
|
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|
-
consistencyChecks: Optional[List[ConsistencyCheck74]] = None
|
|
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|
schemaVersion: Optional[str] = "2022.8.16"
|
|
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1938
|
"""
|
|
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1939
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2524,25 +1989,6 @@ class Input(BaseModel):
|
|
|
2524
1989
|
useValues: Optional[bool] = None
|
|
2525
1990
|
|
|
2526
1991
|
|
|
2527
|
-
class ConsistencyCheck75(BaseModel):
|
|
2528
|
-
key: str
|
|
2529
|
-
"""
|
|
2530
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2531
|
-
"""
|
|
2532
|
-
name: Name
|
|
2533
|
-
"""
|
|
2534
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2535
|
-
"""
|
|
2536
|
-
severity: Severity
|
|
2537
|
-
"""
|
|
2538
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2539
|
-
"""
|
|
2540
|
-
message: str
|
|
2541
|
-
"""
|
|
2542
|
-
Message generated by the consistency check describing the problem.
|
|
2543
|
-
"""
|
|
2544
|
-
|
|
2545
|
-
|
|
2546
1992
|
class MapUnitSchema(BaseModel):
|
|
2547
1993
|
model_config = ConfigDict(
|
|
2548
1994
|
extra="allow",
|
|
@@ -2564,7 +2010,7 @@ class MapUnitSchema(BaseModel):
|
|
|
2564
2010
|
entity identity
|
|
2565
2011
|
"""
|
|
2566
2012
|
isDraft: Optional[bool] = None
|
|
2567
|
-
name:
|
|
2013
|
+
name: str
|
|
2568
2014
|
"""
|
|
2569
2015
|
name of the unit. e.g. pw_scf
|
|
2570
2016
|
"""
|
|
@@ -2594,7 +2040,6 @@ class MapUnitSchema(BaseModel):
|
|
|
2594
2040
|
entity slug
|
|
2595
2041
|
"""
|
|
2596
2042
|
systemName: Optional[str] = None
|
|
2597
|
-
consistencyChecks: Optional[List[ConsistencyCheck75]] = None
|
|
2598
2043
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2599
2044
|
"""
|
|
2600
2045
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2630,25 +2075,6 @@ class Type49(Enum):
|
|
|
2630
2075
|
subworkflow = "subworkflow"
|
|
2631
2076
|
|
|
2632
2077
|
|
|
2633
|
-
class ConsistencyCheck76(BaseModel):
|
|
2634
|
-
key: str
|
|
2635
|
-
"""
|
|
2636
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2637
|
-
"""
|
|
2638
|
-
name: Name
|
|
2639
|
-
"""
|
|
2640
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2641
|
-
"""
|
|
2642
|
-
severity: Severity
|
|
2643
|
-
"""
|
|
2644
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2645
|
-
"""
|
|
2646
|
-
message: str
|
|
2647
|
-
"""
|
|
2648
|
-
Message generated by the consistency check describing the problem.
|
|
2649
|
-
"""
|
|
2650
|
-
|
|
2651
|
-
|
|
2652
2078
|
class SubworkflowUnitSchema(BaseModel):
|
|
2653
2079
|
model_config = ConfigDict(
|
|
2654
2080
|
extra="allow",
|
|
@@ -2662,7 +2088,7 @@ class SubworkflowUnitSchema(BaseModel):
|
|
|
2662
2088
|
entity identity
|
|
2663
2089
|
"""
|
|
2664
2090
|
isDraft: Optional[bool] = None
|
|
2665
|
-
name:
|
|
2091
|
+
name: str
|
|
2666
2092
|
"""
|
|
2667
2093
|
name of the unit. e.g. pw_scf
|
|
2668
2094
|
"""
|
|
@@ -2692,7 +2118,6 @@ class SubworkflowUnitSchema(BaseModel):
|
|
|
2692
2118
|
entity slug
|
|
2693
2119
|
"""
|
|
2694
2120
|
systemName: Optional[str] = None
|
|
2695
|
-
consistencyChecks: Optional[List[ConsistencyCheck76]] = None
|
|
2696
2121
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2697
2122
|
"""
|
|
2698
2123
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2752,25 +2177,6 @@ class WorkflowUnitSchema(
|
|
|
2752
2177
|
] = Field(..., discriminator="type", title="workflow unit schema")
|
|
2753
2178
|
|
|
2754
2179
|
|
|
2755
|
-
class ConsistencyCheck77(BaseModel):
|
|
2756
|
-
key: str
|
|
2757
|
-
"""
|
|
2758
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2759
|
-
"""
|
|
2760
|
-
name: Name
|
|
2761
|
-
"""
|
|
2762
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2763
|
-
"""
|
|
2764
|
-
severity: Severity
|
|
2765
|
-
"""
|
|
2766
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2767
|
-
"""
|
|
2768
|
-
message: str
|
|
2769
|
-
"""
|
|
2770
|
-
Message generated by the consistency check describing the problem.
|
|
2771
|
-
"""
|
|
2772
|
-
|
|
2773
|
-
|
|
2774
2180
|
class WorkflowSchema(BaseModel):
|
|
2775
2181
|
subworkflows: List[Subworkflow]
|
|
2776
2182
|
"""
|
|
@@ -2801,7 +2207,6 @@ class WorkflowSchema(BaseModel):
|
|
|
2801
2207
|
entity slug
|
|
2802
2208
|
"""
|
|
2803
2209
|
systemName: Optional[str] = None
|
|
2804
|
-
consistencyChecks: Optional[List[ConsistencyCheck77]] = None
|
|
2805
2210
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2806
2211
|
"""
|
|
2807
2212
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -2905,7 +2310,7 @@ class ComputeArgumentsSchema4(BaseModel):
|
|
|
2905
2310
|
|
|
2906
2311
|
|
|
2907
2312
|
class EntityReferenceSchema(BaseModel):
|
|
2908
|
-
field_id:
|
|
2313
|
+
field_id: str = Field(..., alias="_id")
|
|
2909
2314
|
"""
|
|
2910
2315
|
entity identity
|
|
2911
2316
|
"""
|
|
@@ -2929,25 +2334,6 @@ class ScopeTrackItem(BaseModel):
|
|
|
2929
2334
|
scope: Optional[WorkflowScopeSchema] = Field(None, title="workflow scope schema")
|
|
2930
2335
|
|
|
2931
2336
|
|
|
2932
|
-
class ConsistencyCheck78(BaseModel):
|
|
2933
|
-
key: str
|
|
2934
|
-
"""
|
|
2935
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2936
|
-
"""
|
|
2937
|
-
name: Name
|
|
2938
|
-
"""
|
|
2939
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
2940
|
-
"""
|
|
2941
|
-
severity: Severity
|
|
2942
|
-
"""
|
|
2943
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
2944
|
-
"""
|
|
2945
|
-
message: str
|
|
2946
|
-
"""
|
|
2947
|
-
Message generated by the consistency check describing the problem.
|
|
2948
|
-
"""
|
|
2949
|
-
|
|
2950
|
-
|
|
2951
2337
|
class JobSchema(BaseModel):
|
|
2952
2338
|
workflow: WorkflowSchema = Field(..., title="workflow schema")
|
|
2953
2339
|
rmsId: Optional[str] = None
|
|
@@ -2990,7 +2376,6 @@ class JobSchema(BaseModel):
|
|
|
2990
2376
|
entity slug
|
|
2991
2377
|
"""
|
|
2992
2378
|
systemName: Optional[str] = None
|
|
2993
|
-
consistencyChecks: Optional[List[ConsistencyCheck78]] = None
|
|
2994
2379
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
2995
2380
|
"""
|
|
2996
2381
|
entity's schema version. Used to distinct between different schemas.
|