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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Severity level of the problem, which is used in UI to differentiate.
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Application's short description.
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Application version. e.g. 5.3.5
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Whether advanced compute options are present
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entity's schema version. Used to distinct between different schemas.
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entity name
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Identifies that entity is defaultable
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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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"""
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Name of the consistency check that is performed, which is listed in an enum.
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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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Message generated by the consistency check describing the problem.
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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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class FlavorSchema5(BaseModel):
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"""
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@@ -575,7 +373,6 @@ class FlavorSchema5(BaseModel):
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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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@@ -606,25 +403,6 @@ class FlavorSchema5(BaseModel):
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"""
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|
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|
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class ConsistencyCheck37(BaseModel):
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|
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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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|
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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
|
|
619
|
-
"""
|
|
620
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
621
|
-
"""
|
|
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|
-
message: str
|
|
623
|
-
"""
|
|
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|
-
Message generated by the consistency check describing the problem.
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|
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|
-
"""
|
|
626
|
-
|
|
627
|
-
|
|
628
406
|
class TrainUnitSchema(BaseModel):
|
|
629
407
|
model_config = ConfigDict(
|
|
630
408
|
extra="allow",
|
|
@@ -637,7 +415,7 @@ class TrainUnitSchema(BaseModel):
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|
|
637
415
|
"""
|
|
638
416
|
type of the unit
|
|
639
417
|
"""
|
|
640
|
-
application:
|
|
418
|
+
application: ApplicationSchemaBase = Field(..., title="application schema (base)")
|
|
641
419
|
executable: Optional[ExecutableSchema6] = Field(None, title="executable schema")
|
|
642
420
|
flavor: Optional[FlavorSchema5] = Field(None, title="flavor schema")
|
|
643
421
|
field_id: Optional[str] = Field(None, alias="_id")
|
|
@@ -675,7 +453,6 @@ class TrainUnitSchema(BaseModel):
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|
|
675
453
|
entity slug
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|
676
454
|
"""
|
|
677
455
|
systemName: Optional[str] = None
|
|
678
|
-
consistencyChecks: Optional[List[ConsistencyCheck37]] = None
|
|
679
456
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
680
457
|
"""
|
|
681
458
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -707,96 +484,6 @@ class TrainUnitSchema(BaseModel):
|
|
|
707
484
|
statusTrack: Optional[List[StatusTrackItem]] = None
|
|
708
485
|
|
|
709
486
|
|
|
710
|
-
class ConsistencyCheck38(BaseModel):
|
|
711
|
-
key: str
|
|
712
|
-
"""
|
|
713
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
714
|
-
"""
|
|
715
|
-
name: Name
|
|
716
|
-
"""
|
|
717
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
718
|
-
"""
|
|
719
|
-
severity: Severity
|
|
720
|
-
"""
|
|
721
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
722
|
-
"""
|
|
723
|
-
message: str
|
|
724
|
-
"""
|
|
725
|
-
Message generated by the consistency check describing the problem.
|
|
726
|
-
"""
|
|
727
|
-
|
|
728
|
-
|
|
729
|
-
class ApplicationSchemaBase7(BaseModel):
|
|
730
|
-
model_config = ConfigDict(
|
|
731
|
-
extra="allow",
|
|
732
|
-
)
|
|
733
|
-
shortName: Optional[str] = None
|
|
734
|
-
"""
|
|
735
|
-
The short name of the application. e.g. qe
|
|
736
|
-
"""
|
|
737
|
-
summary: Optional[str] = None
|
|
738
|
-
"""
|
|
739
|
-
Application's short description.
|
|
740
|
-
"""
|
|
741
|
-
version: Optional[str] = None
|
|
742
|
-
"""
|
|
743
|
-
Application version. e.g. 5.3.5
|
|
744
|
-
"""
|
|
745
|
-
build: Optional[str] = None
|
|
746
|
-
"""
|
|
747
|
-
Application build. e.g. VTST
|
|
748
|
-
"""
|
|
749
|
-
hasAdvancedComputeOptions: Optional[bool] = None
|
|
750
|
-
"""
|
|
751
|
-
Whether advanced compute options are present
|
|
752
|
-
"""
|
|
753
|
-
isLicensed: Optional[bool] = None
|
|
754
|
-
"""
|
|
755
|
-
Whether licensing is present
|
|
756
|
-
"""
|
|
757
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
758
|
-
"""
|
|
759
|
-
entity identity
|
|
760
|
-
"""
|
|
761
|
-
slug: Optional[str] = None
|
|
762
|
-
"""
|
|
763
|
-
entity slug
|
|
764
|
-
"""
|
|
765
|
-
systemName: Optional[str] = None
|
|
766
|
-
consistencyChecks: Optional[List[ConsistencyCheck38]] = None
|
|
767
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
768
|
-
"""
|
|
769
|
-
entity's schema version. Used to distinct between different schemas.
|
|
770
|
-
"""
|
|
771
|
-
name: Optional[str] = None
|
|
772
|
-
"""
|
|
773
|
-
entity name
|
|
774
|
-
"""
|
|
775
|
-
isDefault: Optional[bool] = False
|
|
776
|
-
"""
|
|
777
|
-
Identifies that entity is defaultable
|
|
778
|
-
"""
|
|
779
|
-
|
|
780
|
-
|
|
781
|
-
class ConsistencyCheck39(BaseModel):
|
|
782
|
-
key: str
|
|
783
|
-
"""
|
|
784
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
785
|
-
"""
|
|
786
|
-
name: Name
|
|
787
|
-
"""
|
|
788
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
789
|
-
"""
|
|
790
|
-
severity: Severity
|
|
791
|
-
"""
|
|
792
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
793
|
-
"""
|
|
794
|
-
message: str
|
|
795
|
-
"""
|
|
796
|
-
Message generated by the consistency check describing the problem.
|
|
797
|
-
"""
|
|
798
|
-
|
|
799
|
-
|
|
800
487
|
class ExecutableSchema7(BaseModel):
|
|
801
488
|
name: str
|
|
802
489
|
"""
|
|
@@ -819,7 +506,6 @@ class ExecutableSchema7(BaseModel):
|
|
|
819
506
|
entity slug
|
|
820
507
|
"""
|
|
821
508
|
systemName: Optional[str] = None
|
|
822
|
-
consistencyChecks: Optional[List[ConsistencyCheck39]] = None
|
|
823
509
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
824
510
|
"""
|
|
825
511
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -846,25 +532,6 @@ class ExecutableSchema7(BaseModel):
|
|
|
846
532
|
"""
|
|
847
533
|
|
|
848
534
|
|
|
849
|
-
class ConsistencyCheck40(BaseModel):
|
|
850
|
-
key: str
|
|
851
|
-
"""
|
|
852
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
853
|
-
"""
|
|
854
|
-
name: Name
|
|
855
|
-
"""
|
|
856
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
857
|
-
"""
|
|
858
|
-
severity: Severity
|
|
859
|
-
"""
|
|
860
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
861
|
-
"""
|
|
862
|
-
message: str
|
|
863
|
-
"""
|
|
864
|
-
Message generated by the consistency check describing the problem.
|
|
865
|
-
"""
|
|
866
|
-
|
|
867
|
-
|
|
868
535
|
class FlavorSchema6(BaseModel):
|
|
869
536
|
executableId: Optional[str] = None
|
|
870
537
|
"""
|
|
@@ -890,7 +557,6 @@ class FlavorSchema6(BaseModel):
|
|
|
890
557
|
entity slug
|
|
891
558
|
"""
|
|
892
559
|
systemName: Optional[str] = None
|
|
893
|
-
consistencyChecks: Optional[List[ConsistencyCheck40]] = None
|
|
894
560
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
895
561
|
"""
|
|
896
562
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -921,25 +587,6 @@ class FlavorSchema6(BaseModel):
|
|
|
921
587
|
"""
|
|
922
588
|
|
|
923
589
|
|
|
924
|
-
class ConsistencyCheck41(BaseModel):
|
|
925
|
-
key: str
|
|
926
|
-
"""
|
|
927
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
928
|
-
"""
|
|
929
|
-
name: Name
|
|
930
|
-
"""
|
|
931
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
932
|
-
"""
|
|
933
|
-
severity: Severity
|
|
934
|
-
"""
|
|
935
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
936
|
-
"""
|
|
937
|
-
message: str
|
|
938
|
-
"""
|
|
939
|
-
Message generated by the consistency check describing the problem.
|
|
940
|
-
"""
|
|
941
|
-
|
|
942
|
-
|
|
943
590
|
class TrainScoreSchema(BaseModel):
|
|
944
591
|
model_config = ConfigDict(
|
|
945
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|
extra="allow",
|
|
@@ -952,7 +599,7 @@ class TrainScoreSchema(BaseModel):
|
|
|
952
599
|
"""
|
|
953
600
|
type of the unit
|
|
954
601
|
"""
|
|
955
|
-
application:
|
|
602
|
+
application: ApplicationSchemaBase = Field(..., title="application schema (base)")
|
|
956
603
|
executable: Optional[ExecutableSchema7] = Field(None, title="executable schema")
|
|
957
604
|
flavor: Optional[FlavorSchema6] = Field(None, title="flavor schema")
|
|
958
605
|
field_id: Optional[str] = Field(None, alias="_id")
|
|
@@ -990,7 +637,6 @@ class TrainScoreSchema(BaseModel):
|
|
|
990
637
|
entity slug
|
|
991
638
|
"""
|
|
992
639
|
systemName: Optional[str] = None
|
|
993
|
-
consistencyChecks: Optional[List[ConsistencyCheck41]] = None
|
|
994
640
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
995
641
|
"""
|
|
996
642
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -1029,96 +675,6 @@ class Input3(BaseModel):
|
|
|
1029
675
|
"""
|
|
1030
676
|
|
|
1031
677
|
|
|
1032
|
-
class ConsistencyCheck42(BaseModel):
|
|
1033
|
-
key: str
|
|
1034
|
-
"""
|
|
1035
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1036
|
-
"""
|
|
1037
|
-
name: Name
|
|
1038
|
-
"""
|
|
1039
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
1040
|
-
"""
|
|
1041
|
-
severity: Severity
|
|
1042
|
-
"""
|
|
1043
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1044
|
-
"""
|
|
1045
|
-
message: str
|
|
1046
|
-
"""
|
|
1047
|
-
Message generated by the consistency check describing the problem.
|
|
1048
|
-
"""
|
|
1049
|
-
|
|
1050
|
-
|
|
1051
|
-
class ApplicationSchemaBase8(BaseModel):
|
|
1052
|
-
model_config = ConfigDict(
|
|
1053
|
-
extra="allow",
|
|
1054
|
-
)
|
|
1055
|
-
shortName: Optional[str] = None
|
|
1056
|
-
"""
|
|
1057
|
-
The short name of the application. e.g. qe
|
|
1058
|
-
"""
|
|
1059
|
-
summary: Optional[str] = None
|
|
1060
|
-
"""
|
|
1061
|
-
Application's short description.
|
|
1062
|
-
"""
|
|
1063
|
-
version: Optional[str] = None
|
|
1064
|
-
"""
|
|
1065
|
-
Application version. e.g. 5.3.5
|
|
1066
|
-
"""
|
|
1067
|
-
build: Optional[str] = None
|
|
1068
|
-
"""
|
|
1069
|
-
Application build. e.g. VTST
|
|
1070
|
-
"""
|
|
1071
|
-
hasAdvancedComputeOptions: Optional[bool] = None
|
|
1072
|
-
"""
|
|
1073
|
-
Whether advanced compute options are present
|
|
1074
|
-
"""
|
|
1075
|
-
isLicensed: Optional[bool] = None
|
|
1076
|
-
"""
|
|
1077
|
-
Whether licensing is present
|
|
1078
|
-
"""
|
|
1079
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
1080
|
-
"""
|
|
1081
|
-
entity identity
|
|
1082
|
-
"""
|
|
1083
|
-
slug: Optional[str] = None
|
|
1084
|
-
"""
|
|
1085
|
-
entity slug
|
|
1086
|
-
"""
|
|
1087
|
-
systemName: Optional[str] = None
|
|
1088
|
-
consistencyChecks: Optional[List[ConsistencyCheck42]] = None
|
|
1089
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
1090
|
-
"""
|
|
1091
|
-
entity's schema version. Used to distinct between different schemas.
|
|
1092
|
-
"""
|
|
1093
|
-
name: Optional[str] = None
|
|
1094
|
-
"""
|
|
1095
|
-
entity name
|
|
1096
|
-
"""
|
|
1097
|
-
isDefault: Optional[bool] = False
|
|
1098
|
-
"""
|
|
1099
|
-
Identifies that entity is defaultable
|
|
1100
|
-
"""
|
|
1101
|
-
|
|
1102
|
-
|
|
1103
|
-
class ConsistencyCheck43(BaseModel):
|
|
1104
|
-
key: str
|
|
1105
|
-
"""
|
|
1106
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1107
|
-
"""
|
|
1108
|
-
name: Name
|
|
1109
|
-
"""
|
|
1110
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
1111
|
-
"""
|
|
1112
|
-
severity: Severity
|
|
1113
|
-
"""
|
|
1114
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1115
|
-
"""
|
|
1116
|
-
message: str
|
|
1117
|
-
"""
|
|
1118
|
-
Message generated by the consistency check describing the problem.
|
|
1119
|
-
"""
|
|
1120
|
-
|
|
1121
|
-
|
|
1122
678
|
class ExecutableSchema8(BaseModel):
|
|
1123
679
|
name: str
|
|
1124
680
|
"""
|
|
@@ -1141,7 +697,6 @@ class ExecutableSchema8(BaseModel):
|
|
|
1141
697
|
entity slug
|
|
1142
698
|
"""
|
|
1143
699
|
systemName: Optional[str] = None
|
|
1144
|
-
consistencyChecks: Optional[List[ConsistencyCheck43]] = None
|
|
1145
700
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
1146
701
|
"""
|
|
1147
702
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -1168,25 +723,6 @@ class ExecutableSchema8(BaseModel):
|
|
|
1168
723
|
"""
|
|
1169
724
|
|
|
1170
725
|
|
|
1171
|
-
class ConsistencyCheck44(BaseModel):
|
|
1172
|
-
key: str
|
|
1173
|
-
"""
|
|
1174
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1175
|
-
"""
|
|
1176
|
-
name: Name
|
|
1177
|
-
"""
|
|
1178
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
1179
|
-
"""
|
|
1180
|
-
severity: Severity
|
|
1181
|
-
"""
|
|
1182
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1183
|
-
"""
|
|
1184
|
-
message: str
|
|
1185
|
-
"""
|
|
1186
|
-
Message generated by the consistency check describing the problem.
|
|
1187
|
-
"""
|
|
1188
|
-
|
|
1189
|
-
|
|
1190
726
|
class FlavorSchema7(BaseModel):
|
|
1191
727
|
executableId: Optional[str] = None
|
|
1192
728
|
"""
|
|
@@ -1212,7 +748,6 @@ class FlavorSchema7(BaseModel):
|
|
|
1212
748
|
entity slug
|
|
1213
749
|
"""
|
|
1214
750
|
systemName: Optional[str] = None
|
|
1215
|
-
consistencyChecks: Optional[List[ConsistencyCheck44]] = None
|
|
1216
751
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
1217
752
|
"""
|
|
1218
753
|
entity's schema version. Used to distinct between different schemas.
|
|
@@ -1243,25 +778,6 @@ class FlavorSchema7(BaseModel):
|
|
|
1243
778
|
"""
|
|
1244
779
|
|
|
1245
780
|
|
|
1246
|
-
class ConsistencyCheck45(BaseModel):
|
|
1247
|
-
key: str
|
|
1248
|
-
"""
|
|
1249
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1250
|
-
"""
|
|
1251
|
-
name: Name
|
|
1252
|
-
"""
|
|
1253
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
1254
|
-
"""
|
|
1255
|
-
severity: Severity
|
|
1256
|
-
"""
|
|
1257
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
1258
|
-
"""
|
|
1259
|
-
message: str
|
|
1260
|
-
"""
|
|
1261
|
-
Message generated by the consistency check describing the problem.
|
|
1262
|
-
"""
|
|
1263
|
-
|
|
1264
|
-
|
|
1265
781
|
class InitializeUnitSchema(BaseModel):
|
|
1266
782
|
model_config = ConfigDict(
|
|
1267
783
|
extra="allow",
|
|
@@ -1274,7 +790,7 @@ class InitializeUnitSchema(BaseModel):
|
|
|
1274
790
|
"""
|
|
1275
791
|
type of the unit
|
|
1276
792
|
"""
|
|
1277
|
-
application:
|
|
793
|
+
application: ApplicationSchemaBase = Field(..., title="application schema (base)")
|
|
1278
794
|
executable: Optional[ExecutableSchema8] = Field(None, title="executable schema")
|
|
1279
795
|
flavor: Optional[FlavorSchema7] = Field(None, title="flavor schema")
|
|
1280
796
|
field_id: Optional[str] = Field(None, alias="_id")
|
|
@@ -1312,7 +828,6 @@ class InitializeUnitSchema(BaseModel):
|
|
|
1312
828
|
entity slug
|
|
1313
829
|
"""
|
|
1314
830
|
systemName: Optional[str] = None
|
|
1315
|
-
consistencyChecks: Optional[List[ConsistencyCheck45]] = None
|
|
1316
831
|
schemaVersion: Optional[str] = "2022.8.16"
|
|
1317
832
|
"""
|
|
1318
833
|
entity's schema version. Used to distinct between different schemas.
|