@mat3ra/esse 2024.3.25-2 → 2024.3.25-4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +91 -0
- package/dist/js/example/3pse/file/applications/espresso/7.2/pw.x.json +94 -0
- package/dist/js/example/core/abstract/2d_data.json +19 -0
- package/dist/js/example/core/abstract/2d_plot.json +26 -0
- package/dist/js/example/core/abstract/3d_grid.json +12 -0
- package/dist/js/example/core/abstract/3d_tensor.json +17 -0
- package/dist/js/example/core/abstract/3d_vector_basis.json +17 -0
- package/dist/js/example/core/abstract/point.json +5 -0
- package/dist/js/example/core/abstract/vector.json +5 -0
- package/dist/js/example/core/primitive/1d_data_series.json +12 -0
- package/dist/js/example/core/primitive/3d_lattice.json +8 -0
- package/dist/js/example/core/primitive/array_of_3_booleans.json +5 -0
- package/dist/js/example/core/primitive/array_of_3_numbers.json +5 -0
- package/dist/js/example/core/primitive/array_of_ids.json +8 -0
- package/dist/js/example/core/primitive/axis.json +4 -0
- package/dist/js/example/core/primitive/scalar.json +3 -0
- package/dist/js/example/core/primitive/string.json +3 -0
- package/dist/js/example/core/reference/experiment/condition.json +12 -0
- package/dist/js/example/core/reference/experiment/location.json +4 -0
- package/dist/js/example/core/reference/experiment.json +38 -0
- package/dist/js/example/core/reference/literature/name.json +5 -0
- package/dist/js/example/core/reference/literature/pages.json +4 -0
- package/dist/js/example/core/reference/literature.json +10 -0
- package/dist/js/example/core/reference/modeling/exabyte.json +9 -0
- package/dist/js/example/core/reference/modeling.json +9 -0
- package/dist/js/example/core/reference.json +9 -0
- package/dist/js/example/core/reusable/atomic_vectors.json +18 -0
- package/dist/js/example/core/reusable/band_gap.json +16 -0
- package/dist/js/example/core/reusable/energy.json +5 -0
- package/dist/js/example/core/reusable/file_metadata.json +5 -0
- package/dist/js/example/core/reusable/object_storage_container_data.json +8 -0
- package/dist/js/example/element.json +17 -0
- package/dist/js/example/job/compute.json +26 -0
- package/dist/js/example/job.json +183 -0
- package/dist/js/example/material.json +128 -0
- package/dist/js/example/method/categorized_method.json +47 -0
- package/dist/js/example/method/method_parameters.json +3 -0
- package/dist/js/example/method.json +7 -0
- package/dist/js/example/methods_directory/legacy/localorbital.json +4 -0
- package/dist/js/example/methods_directory/legacy/pseudopotential.json +4 -0
- package/dist/js/example/methods_directory/legacy/regression.json +61 -0
- package/dist/js/example/methods_directory/legacy/unknown.json +4 -0
- package/dist/js/example/methods_directory/mathematical/cg.json +10 -0
- package/dist/js/example/methods_directory/mathematical/regression.json +65 -0
- package/dist/js/example/methods_directory/physical/ao/dunning.json +13 -0
- package/dist/js/example/methods_directory/physical/psp/file.json +54 -0
- package/dist/js/example/methods_directory/physical/psp.json +67 -0
- package/dist/js/example/methods_directory/physical/pw.json +9 -0
- package/dist/js/example/methods_directory/physical/smearing.json +10 -0
- package/dist/js/example/methods_directory/physical/tetrahedron.json +10 -0
- package/dist/js/example/model/categorized_model.json +77 -0
- package/dist/js/example/model/model_parameters.json +7 -0
- package/dist/js/example/model.json +11 -0
- package/dist/js/example/models_category/pb/qm/abin/gw.json +7 -0
- package/dist/js/example/models_category/pb/qm/dft/ksdft.json +6 -0
- package/dist/js/example/models_category/pb/qm/semp.json +5 -0
- package/dist/js/example/models_directory/gga.json +15 -0
- package/dist/js/example/models_directory/gw.json +15 -0
- package/dist/js/example/models_directory/hybrid.json +15 -0
- package/dist/js/example/models_directory/lda.json +15 -0
- package/dist/js/example/models_directory/legacy/dft.json +12 -0
- package/dist/js/example/models_directory/legacy/ml.json +11 -0
- package/dist/js/example/models_directory/legacy/unknown.json +11 -0
- package/dist/js/example/models_directory/re.json +10 -0
- package/dist/js/example/project.json +25 -0
- package/dist/js/example/properties_directory/electronic_configuration.json +4 -0
- package/dist/js/example/properties_directory/elemental/atomic_radius.json +4 -0
- package/dist/js/example/properties_directory/elemental/electronegativity.json +4 -0
- package/dist/js/example/properties_directory/elemental/ionization_potential.json +4 -0
- package/dist/js/example/properties_directory/non_scalar/band_gaps.json +25 -0
- package/dist/js/example/properties_directory/non_scalar/band_structure.json +47 -0
- package/dist/js/example/properties_directory/non_scalar/charge_density_profile.json +22 -0
- package/dist/js/example/properties_directory/non_scalar/density_of_states.json +55 -0
- package/dist/js/example/properties_directory/non_scalar/dielectric_tensor.json +133 -0
- package/dist/js/example/properties_directory/non_scalar/file_content.json +13 -0
- package/dist/js/example/properties_directory/non_scalar/hubbard_u.json +24 -0
- package/dist/js/example/properties_directory/non_scalar/hubbard_v.json +22 -0
- package/dist/js/example/properties_directory/non_scalar/hubbard_v_nn.json +24 -0
- package/dist/js/example/properties_directory/non_scalar/phonon_dispersions.json +41 -0
- package/dist/js/example/properties_directory/non_scalar/phonon_dos.json +37 -0
- package/dist/js/example/properties_directory/non_scalar/potential_profile.json +32 -0
- package/dist/js/example/properties_directory/non_scalar/reaction_energy_profile.json +30 -0
- package/dist/js/example/properties_directory/non_scalar/stress_tensor.json +21 -0
- package/dist/js/example/properties_directory/non_scalar/total_energy_contributions.json +44 -0
- package/dist/js/example/properties_directory/non_scalar/vibrational_spectrum.json +25 -0
- package/dist/js/example/properties_directory/scalar/electron_affinity.json +5 -0
- package/dist/js/example/properties_directory/scalar/fermi_energy.json +5 -0
- package/dist/js/example/properties_directory/scalar/formation_energy.json +5 -0
- package/dist/js/example/properties_directory/scalar/ionization_potential.json +5 -0
- package/dist/js/example/properties_directory/scalar/pressure.json +5 -0
- package/dist/js/example/properties_directory/scalar/reaction_energy_barrier.json +5 -0
- package/dist/js/example/properties_directory/scalar/surface_energy.json +5 -0
- package/dist/js/example/properties_directory/scalar/total_energy.json +5 -0
- package/dist/js/example/properties_directory/scalar/total_force.json +5 -0
- package/dist/js/example/properties_directory/scalar/valence_band_offset.json +5 -0
- package/dist/js/example/properties_directory/scalar/zero_point_energy.json +5 -0
- package/dist/js/example/properties_directory/structural/atomic_forces.json +22 -0
- package/dist/js/example/properties_directory/structural/basis/atomic_constraints.json +21 -0
- package/dist/js/example/properties_directory/structural/basis/atomic_coordinate.json +8 -0
- package/dist/js/example/properties_directory/structural/basis/atomic_coordinates.json +21 -0
- package/dist/js/example/properties_directory/structural/basis/atomic_element.json +4 -0
- package/dist/js/example/properties_directory/structural/basis/bonds.json +24 -0
- package/dist/js/example/properties_directory/structural/basis.json +46 -0
- package/dist/js/example/properties_directory/structural/density.json +5 -0
- package/dist/js/example/properties_directory/structural/elemental_ratio.json +5 -0
- package/dist/js/example/properties_directory/structural/inchi.json +4 -0
- package/dist/js/example/properties_directory/structural/inchi_key.json +4 -0
- package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json +13 -0
- package/dist/js/example/properties_directory/structural/lattice/lattice_vectors.json +19 -0
- package/dist/js/example/properties_directory/structural/lattice.json +33 -0
- package/dist/js/example/properties_directory/structural/magnetic_moments.json +22 -0
- package/dist/js/example/properties_directory/structural/molecular_pattern.json +71 -0
- package/dist/js/example/properties_directory/structural/p_norm.json +5 -0
- package/dist/js/example/properties_directory/structural/symmetry.json +9 -0
- package/dist/js/example/properties_directory/structural/volume.json +5 -0
- package/dist/js/example/properties_directory/workflow/convergence/electronic.json +15 -0
- package/dist/js/example/properties_directory/workflow/convergence/ionic.json +20 -0
- package/dist/js/example/properties_directory/workflow/convergence/kpoint.json +22 -0
- package/dist/js/example/property/base.json +31 -0
- package/dist/js/example/software/application.json +7 -0
- package/dist/js/example/software/executable.json +20 -0
- package/dist/js/example/software/flavor.json +9 -0
- package/dist/js/example/software/template.json +14 -0
- package/dist/js/example/software_directory/ml/exabyteml.json +6 -0
- package/dist/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +20 -0
- package/dist/js/example/software_directory/ml/unit/execution/initialize.json +23 -0
- package/dist/js/example/software_directory/ml/unit/execution/score.json +18 -0
- package/dist/js/example/software_directory/ml/unit/execution/train.json +29 -0
- package/dist/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +14 -0
- package/dist/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +26 -0
- package/dist/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +13 -0
- package/dist/js/example/software_directory/modeling/espresso/arguments.json +5 -0
- package/dist/js/example/software_directory/modeling/espresso.json +6 -0
- package/dist/js/example/software_directory/modeling/nwchem.json +6 -0
- package/dist/js/example/software_directory/modeling/unit/execution.json +19 -0
- package/dist/js/example/software_directory/modeling/vasp.json +6 -0
- package/dist/js/example/software_directory/scripting/jupyter_lab.json +8 -0
- package/dist/js/example/software_directory/scripting/python.json +8 -0
- package/dist/js/example/software_directory/scripting/shell.json +8 -0
- package/dist/js/example/software_directory/scripting/unit/execution.json +22 -0
- package/dist/js/example/system/_material.json +5 -0
- package/dist/js/example/system/_parent_job.json +5 -0
- package/dist/js/example/system/_project.json +5 -0
- package/dist/js/example/system/consistency_check.json +6 -0
- package/dist/js/example/system/creator.json +5 -0
- package/dist/js/example/system/entity_reference.json +5 -0
- package/dist/js/example/system/file_source.json +6 -0
- package/dist/js/example/system/iframe_message.json +9 -0
- package/dist/js/example/system/message.json +16 -0
- package/dist/js/example/system/owner.json +5 -0
- package/dist/js/example/workflow/subworkflow.json +93 -0
- package/dist/js/example/workflow/unit/assignment.json +19 -0
- package/dist/js/example/workflow/unit/condition.json +22 -0
- package/dist/js/example/workflow/unit/execution.json +66 -0
- package/dist/js/example/workflow/unit/input/_inputItemScope.json +4 -0
- package/dist/js/example/workflow/unit/io/api.json +31 -0
- package/dist/js/example/workflow/unit/io/db.json +15 -0
- package/dist/js/example/workflow/unit/io/object_storage.json +12 -0
- package/dist/js/example/workflow/unit/io.json +41 -0
- package/dist/js/example/workflow/unit/map.json +16 -0
- package/dist/js/example/workflow/unit/processing.json +13 -0
- package/dist/js/example/workflow/unit/reduce.json +16 -0
- package/dist/js/example/workflow/unit/runtime/runtime_items.json +14 -0
- package/dist/js/example/workflow.json +129 -0
- package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json +79 -0
- package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +91 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +72 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +30 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +89 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +54 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +181 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +163 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +219 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +216 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +87 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +652 -0
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +1776 -0
- package/dist/js/schema/core/abstract/2d_data.json +31 -0
- package/dist/js/schema/core/abstract/2d_plot.json +74 -0
- package/dist/js/schema/core/abstract/3d_grid.json +32 -0
- package/dist/js/schema/core/abstract/3d_tensor.json +18 -0
- package/dist/js/schema/core/abstract/3d_vector_basis.json +43 -0
- package/dist/js/schema/core/abstract/point.json +11 -0
- package/dist/js/schema/core/abstract/vector.json +27 -0
- package/dist/js/schema/core/primitive/1d_data_series.json +16 -0
- package/dist/js/schema/core/primitive/3d_lattice.json +40 -0
- package/dist/js/schema/core/primitive/array_of_3_booleans.json +11 -0
- package/dist/js/schema/core/primitive/array_of_3_numbers.json +11 -0
- package/dist/js/schema/core/primitive/array_of_ids.json +16 -0
- package/dist/js/schema/core/primitive/array_of_strings.json +11 -0
- package/dist/js/schema/core/primitive/axis.json +19 -0
- package/dist/js/schema/core/primitive/group_info.json +16 -0
- package/dist/js/schema/core/primitive/integer_one_or_zero.json +8 -0
- package/dist/js/schema/core/primitive/linked_list/base_node.json +36 -0
- package/dist/js/schema/core/primitive/linked_list/named_node.json +40 -0
- package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +48 -0
- package/dist/js/schema/core/primitive/linked_list/node_with_type.json +39 -0
- package/dist/js/schema/core/primitive/linked_list.json +171 -0
- package/dist/js/schema/core/primitive/scalar.json +14 -0
- package/dist/js/schema/core/primitive/slugified_entry.json +21 -0
- package/dist/js/schema/core/primitive/slugified_entry_or_slug.json +31 -0
- package/dist/js/schema/core/primitive/string.json +14 -0
- package/dist/js/schema/core/reference/exabyte.json +19 -0
- package/dist/js/schema/core/reference/experiment/condition.json +31 -0
- package/dist/js/schema/core/reference/experiment/location.json +20 -0
- package/dist/js/schema/core/reference/experiment.json +249 -0
- package/dist/js/schema/core/reference/literature/name.json +24 -0
- package/dist/js/schema/core/reference/literature/pages.json +17 -0
- package/dist/js/schema/core/reference/literature.json +131 -0
- package/dist/js/schema/core/reference/modeling/exabyte.json +46 -0
- package/dist/js/schema/core/reference/modeling.json +52 -0
- package/dist/js/schema/core/reference.json +436 -0
- package/dist/js/schema/core/reusable/atomic_data/per_orbital.json +22 -0
- package/dist/js/schema/core/reusable/atomic_data/per_orbital_pair.json +39 -0
- package/dist/js/schema/core/reusable/atomic_data/value_number.json +13 -0
- package/dist/js/schema/core/reusable/atomic_data/value_string.json +13 -0
- package/dist/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +26 -0
- package/dist/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +43 -0
- package/dist/js/schema/core/reusable/atomic_orbital.json +32 -0
- package/dist/js/schema/core/reusable/atomic_scalars.json +29 -0
- package/dist/js/schema/core/reusable/atomic_strings.json +19 -0
- package/dist/js/schema/core/reusable/atomic_vectors.json +42 -0
- package/dist/js/schema/core/reusable/band_gap.json +64 -0
- package/dist/js/schema/core/reusable/categories.json +159 -0
- package/dist/js/schema/core/reusable/category_path.json +7 -0
- package/dist/js/schema/core/reusable/dielectric_tensor_component.json +46 -0
- package/dist/js/schema/core/reusable/energy.json +39 -0
- package/dist/js/schema/core/reusable/file_metadata.json +21 -0
- package/dist/js/schema/core/reusable/frequency_function_matrix.json +30 -0
- package/dist/js/schema/core/reusable/object_storage_container_data.json +32 -0
- package/dist/js/schema/definitions/units.json +103 -0
- package/dist/js/schema/element.json +103 -0
- package/dist/js/schema/in_memory_entity/base.json +65 -0
- package/dist/js/schema/in_memory_entity/defaultable.json +70 -0
- package/dist/js/schema/in_memory_entity/named.json +69 -0
- package/dist/js/schema/in_memory_entity/named_defaultable.json +74 -0
- package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +77 -0
- package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +194 -0
- package/dist/js/schema/job/base.json +378 -0
- package/dist/js/schema/job/compute.json +178 -0
- package/dist/js/schema/job.json +6866 -0
- package/dist/js/schema/material/conventional.json +11 -0
- package/dist/js/schema/material.json +645 -0
- package/dist/js/schema/method/categorized_method.json +221 -0
- package/dist/js/schema/method/method_parameters.json +47 -0
- package/dist/js/schema/method/unit_method.json +191 -0
- package/dist/js/schema/method.json +28 -0
- package/dist/js/schema/methods_category/mathematical/diff/enum_options.json +8 -0
- package/dist/js/schema/methods_category/mathematical/diff/fd.json +165 -0
- package/dist/js/schema/methods_category/mathematical/diff.json +162 -0
- package/dist/js/schema/methods_category/mathematical/discr/enum_options.json +8 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh/enum_options.json +18 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh/hybrid.json +168 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh/nstruct.json +168 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +171 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +8 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh/struct.json +168 -0
- package/dist/js/schema/methods_category/mathematical/discr/mesh.json +165 -0
- package/dist/js/schema/methods_category/mathematical/discr.json +162 -0
- package/dist/js/schema/methods_category/mathematical/enum_options.json +45 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/basisexp.json +165 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/enum_options.json +13 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +18 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/lin.json +168 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/poly.json +168 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/spline.json +168 -0
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol.json +165 -0
- package/dist/js/schema/methods_category/mathematical/fapprx.json +162 -0
- package/dist/js/schema/methods_category/mathematical/intgr/analytic/enum_options.json +20 -0
- package/dist/js/schema/methods_category/mathematical/intgr/analytic/volume.json +178 -0
- package/dist/js/schema/methods_category/mathematical/intgr/analytic.json +165 -0
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +13 -0
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq/order1.json +168 -0
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq/order2.json +168 -0
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq.json +165 -0
- package/dist/js/schema/methods_category/mathematical/intgr/enum_options.json +23 -0
- package/dist/js/schema/methods_category/mathematical/intgr/numquad/enum_options.json +13 -0
- package/dist/js/schema/methods_category/mathematical/intgr/numquad/gauss.json +168 -0
- package/dist/js/schema/methods_category/mathematical/intgr/numquad/newcot.json +168 -0
- package/dist/js/schema/methods_category/mathematical/intgr/numquad.json +165 -0
- package/dist/js/schema/methods_category/mathematical/intgr/transf/enum_options.json +8 -0
- package/dist/js/schema/methods_category/mathematical/intgr/transf/fourier.json +168 -0
- package/dist/js/schema/methods_category/mathematical/intgr/transf.json +165 -0
- package/dist/js/schema/methods_category/mathematical/intgr.json +162 -0
- package/dist/js/schema/methods_category/mathematical/linalg/dcomp.json +165 -0
- package/dist/js/schema/methods_category/mathematical/linalg/diag/davidson.json +168 -0
- package/dist/js/schema/methods_category/mathematical/linalg/diag/enum_options.json +8 -0
- package/dist/js/schema/methods_category/mathematical/linalg/diag.json +165 -0
- package/dist/js/schema/methods_category/mathematical/linalg/enum_options.json +23 -0
- package/dist/js/schema/methods_category/mathematical/linalg/lintra.json +165 -0
- package/dist/js/schema/methods_category/mathematical/linalg/matf.json +165 -0
- package/dist/js/schema/methods_category/mathematical/linalg.json +162 -0
- package/dist/js/schema/methods_category/mathematical/opt/diff/bracket.json +168 -0
- package/dist/js/schema/methods_category/mathematical/opt/diff/enum_options.json +28 -0
- package/dist/js/schema/methods_category/mathematical/opt/diff/local.json +168 -0
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55
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"scale"
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56
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],
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57
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"properties": {
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"variance": {
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"description": "variance in original training data",
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"type": "number"
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},
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"mean": {
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"description": "mean value of the original training data",
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"type": "number"
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},
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"scale": {
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"description": "scale multiplier for this feature/property",
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"type": "number"
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},
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"name": {
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"description": "feature/property name in 'flattened' format",
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"type": "string"
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}
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}
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}
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}
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}
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},
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"type": {
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"enum": [
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"processing"
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],
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"description": "type of the unit",
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"type": "string"
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},
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"_id": {
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"type": "string",
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"description": "entity identity"
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},
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"isDraft": {
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"type": "boolean"
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},
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"name": {
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"description": "name of the unit. e.g. pw_scf",
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"type": "string"
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},
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"status": {
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"description": "Status of the unit.",
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"type": "string",
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"enum": [
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"idle",
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"active",
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"warning",
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"error",
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"finished"
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]
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},
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"head": {
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"description": "Whether this unit is the first one to be executed.",
|
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"type": "boolean"
|
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},
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"flowchartId": {
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"description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
|
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"type": "string"
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},
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"next": {
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"description": "Next unit's flowchartId. If empty, the current unit is the last.",
|
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"type": "string"
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},
|
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"enableRender": {
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"description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
|
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"type": "boolean"
|
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},
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"context": {
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"type": "object"
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},
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"slug": {
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"description": "entity slug",
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"type": "string"
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},
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131
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"systemName": {
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"type": "string"
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},
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"consistencyChecks": {
|
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135
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"type": "array",
|
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136
|
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"items": {
|
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137
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"$schema": "http://json-schema.org/draft-07/schema#",
|
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138
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"title": "consistency check",
|
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"type": "object",
|
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"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
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"required": [
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"key",
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"name",
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"severity",
|
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"message"
|
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],
|
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"properties": {
|
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"key": {
|
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"type": "string",
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"description": "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": {
|
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"enum": [
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"default",
|
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155
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"atomsTooClose",
|
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"atomsOverlap"
|
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|
+
],
|
|
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|
+
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
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|
+
},
|
|
160
|
+
"severity": {
|
|
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|
+
"enum": [
|
|
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"info",
|
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"warning",
|
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"error"
|
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],
|
|
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|
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"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
167
|
+
},
|
|
168
|
+
"message": {
|
|
169
|
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"type": "string",
|
|
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|
+
"description": "Message generated by the consistency check describing the problem."
|
|
171
|
+
}
|
|
172
|
+
}
|
|
173
|
+
}
|
|
174
|
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},
|
|
175
|
+
"schemaVersion": {
|
|
176
|
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"description": "entity's schema version. Used to distinct between different schemas.",
|
|
177
|
+
"type": "string",
|
|
178
|
+
"default": "2022.8.16"
|
|
179
|
+
},
|
|
180
|
+
"isDefault": {
|
|
181
|
+
"description": "Identifies that entity is defaultable",
|
|
182
|
+
"type": "boolean",
|
|
183
|
+
"default": false
|
|
184
|
+
},
|
|
185
|
+
"preProcessors": {
|
|
186
|
+
"description": "names of the pre-processors for this calculation",
|
|
187
|
+
"type": "array",
|
|
188
|
+
"items": {
|
|
189
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
190
|
+
"title": "runtime item schema",
|
|
191
|
+
"oneOf": [
|
|
192
|
+
{
|
|
193
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
194
|
+
"title": "name result schema",
|
|
195
|
+
"type": "object",
|
|
196
|
+
"properties": {
|
|
197
|
+
"name": {
|
|
198
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
199
|
+
"type": "string"
|
|
200
|
+
}
|
|
201
|
+
},
|
|
202
|
+
"required": [
|
|
203
|
+
"name"
|
|
204
|
+
]
|
|
205
|
+
},
|
|
206
|
+
{
|
|
207
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
208
|
+
"title": "RuntimeItemString",
|
|
209
|
+
"description": "name of runtime item in shortened notation",
|
|
210
|
+
"type": "string"
|
|
211
|
+
}
|
|
212
|
+
]
|
|
213
|
+
}
|
|
214
|
+
},
|
|
215
|
+
"postProcessors": {
|
|
216
|
+
"description": "names of the post-processors for this calculation",
|
|
217
|
+
"type": "array",
|
|
218
|
+
"items": {
|
|
219
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
220
|
+
"title": "runtime item schema",
|
|
221
|
+
"oneOf": [
|
|
222
|
+
{
|
|
223
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
224
|
+
"title": "name result schema",
|
|
225
|
+
"type": "object",
|
|
226
|
+
"properties": {
|
|
227
|
+
"name": {
|
|
228
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
229
|
+
"type": "string"
|
|
230
|
+
}
|
|
231
|
+
},
|
|
232
|
+
"required": [
|
|
233
|
+
"name"
|
|
234
|
+
]
|
|
235
|
+
},
|
|
236
|
+
{
|
|
237
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
238
|
+
"title": "RuntimeItemString",
|
|
239
|
+
"description": "name of runtime item in shortened notation",
|
|
240
|
+
"type": "string"
|
|
241
|
+
}
|
|
242
|
+
]
|
|
243
|
+
}
|
|
244
|
+
},
|
|
245
|
+
"monitors": {
|
|
246
|
+
"description": "names of the monitors for this calculation",
|
|
247
|
+
"type": "array",
|
|
248
|
+
"items": {
|
|
249
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
250
|
+
"title": "runtime item schema",
|
|
251
|
+
"oneOf": [
|
|
252
|
+
{
|
|
253
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
254
|
+
"title": "name result schema",
|
|
255
|
+
"type": "object",
|
|
256
|
+
"properties": {
|
|
257
|
+
"name": {
|
|
258
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
259
|
+
"type": "string"
|
|
260
|
+
}
|
|
261
|
+
},
|
|
262
|
+
"required": [
|
|
263
|
+
"name"
|
|
264
|
+
]
|
|
265
|
+
},
|
|
266
|
+
{
|
|
267
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
268
|
+
"title": "RuntimeItemString",
|
|
269
|
+
"description": "name of runtime item in shortened notation",
|
|
270
|
+
"type": "string"
|
|
271
|
+
}
|
|
272
|
+
]
|
|
273
|
+
}
|
|
274
|
+
},
|
|
275
|
+
"results": {
|
|
276
|
+
"description": "names of the results for this calculation",
|
|
277
|
+
"type": "array",
|
|
278
|
+
"items": {
|
|
279
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
280
|
+
"title": "runtime item schema",
|
|
281
|
+
"oneOf": [
|
|
282
|
+
{
|
|
283
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
284
|
+
"title": "name result schema",
|
|
285
|
+
"type": "object",
|
|
286
|
+
"properties": {
|
|
287
|
+
"name": {
|
|
288
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
289
|
+
"type": "string"
|
|
290
|
+
}
|
|
291
|
+
},
|
|
292
|
+
"required": [
|
|
293
|
+
"name"
|
|
294
|
+
]
|
|
295
|
+
},
|
|
296
|
+
{
|
|
297
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
298
|
+
"title": "RuntimeItemString",
|
|
299
|
+
"description": "name of runtime item in shortened notation",
|
|
300
|
+
"type": "string"
|
|
301
|
+
}
|
|
302
|
+
]
|
|
303
|
+
}
|
|
304
|
+
},
|
|
305
|
+
"tags": {
|
|
306
|
+
"description": "entity tags",
|
|
307
|
+
"type": "array",
|
|
308
|
+
"items": {
|
|
309
|
+
"type": "string"
|
|
310
|
+
}
|
|
311
|
+
},
|
|
312
|
+
"statusTrack": {
|
|
313
|
+
"type": "array",
|
|
314
|
+
"items": {
|
|
315
|
+
"type": "object",
|
|
316
|
+
"required": [
|
|
317
|
+
"trackedAt",
|
|
318
|
+
"status"
|
|
319
|
+
],
|
|
320
|
+
"properties": {
|
|
321
|
+
"trackedAt": {
|
|
322
|
+
"type": "number"
|
|
323
|
+
},
|
|
324
|
+
"status": {
|
|
325
|
+
"type": "string"
|
|
326
|
+
},
|
|
327
|
+
"repetition": {
|
|
328
|
+
"type": "number"
|
|
329
|
+
}
|
|
330
|
+
}
|
|
331
|
+
}
|
|
332
|
+
}
|
|
333
|
+
}
|
|
334
|
+
}
|
|
335
|
+
]
|
|
336
|
+
},
|
|
337
|
+
{
|
|
338
|
+
"oneOf": [
|
|
339
|
+
{
|
|
340
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
341
|
+
"title": "filter-based feature selection unit schema",
|
|
342
|
+
"type": "object",
|
|
343
|
+
"required": [
|
|
344
|
+
"flowchartId",
|
|
345
|
+
"inputData",
|
|
346
|
+
"operation",
|
|
347
|
+
"operationType",
|
|
348
|
+
"type"
|
|
349
|
+
],
|
|
350
|
+
"additionalProperties": true,
|
|
351
|
+
"properties": {
|
|
352
|
+
"operation": {
|
|
353
|
+
"type": "string",
|
|
354
|
+
"enum": [
|
|
355
|
+
"feature_selection"
|
|
356
|
+
],
|
|
357
|
+
"description": "Contains information about the operation used."
|
|
358
|
+
},
|
|
359
|
+
"operationType": {
|
|
360
|
+
"type": "string",
|
|
361
|
+
"enum": [
|
|
362
|
+
"filter_based"
|
|
363
|
+
],
|
|
364
|
+
"description": "Contains information about the specific type of the operation used."
|
|
365
|
+
},
|
|
366
|
+
"inputData": {
|
|
367
|
+
"type": "object",
|
|
368
|
+
"required": [
|
|
369
|
+
"nFeatures",
|
|
370
|
+
"algorithm"
|
|
371
|
+
],
|
|
372
|
+
"description": "unit input (type to be specified by the child units)",
|
|
373
|
+
"properties": {
|
|
374
|
+
"nFeatures": {
|
|
375
|
+
"description": "number of features to select for model training. If equal to 0, will use all available features",
|
|
376
|
+
"type": "number"
|
|
377
|
+
},
|
|
378
|
+
"algorithm": {
|
|
379
|
+
"description": "feature selection algorithm following sklearn.feature_selection",
|
|
380
|
+
"type": "string",
|
|
381
|
+
"enum": [
|
|
382
|
+
"f_regression"
|
|
383
|
+
]
|
|
384
|
+
}
|
|
385
|
+
}
|
|
386
|
+
},
|
|
387
|
+
"type": {
|
|
388
|
+
"enum": [
|
|
389
|
+
"processing"
|
|
390
|
+
],
|
|
391
|
+
"description": "type of the unit",
|
|
392
|
+
"type": "string"
|
|
393
|
+
},
|
|
394
|
+
"_id": {
|
|
395
|
+
"type": "string",
|
|
396
|
+
"description": "entity identity"
|
|
397
|
+
},
|
|
398
|
+
"isDraft": {
|
|
399
|
+
"type": "boolean"
|
|
400
|
+
},
|
|
401
|
+
"name": {
|
|
402
|
+
"description": "name of the unit. e.g. pw_scf",
|
|
403
|
+
"type": "string"
|
|
404
|
+
},
|
|
405
|
+
"status": {
|
|
406
|
+
"description": "Status of the unit.",
|
|
407
|
+
"type": "string",
|
|
408
|
+
"enum": [
|
|
409
|
+
"idle",
|
|
410
|
+
"active",
|
|
411
|
+
"warning",
|
|
412
|
+
"error",
|
|
413
|
+
"finished"
|
|
414
|
+
]
|
|
415
|
+
},
|
|
416
|
+
"head": {
|
|
417
|
+
"description": "Whether this unit is the first one to be executed.",
|
|
418
|
+
"type": "boolean"
|
|
419
|
+
},
|
|
420
|
+
"flowchartId": {
|
|
421
|
+
"description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
|
|
422
|
+
"type": "string"
|
|
423
|
+
},
|
|
424
|
+
"next": {
|
|
425
|
+
"description": "Next unit's flowchartId. If empty, the current unit is the last.",
|
|
426
|
+
"type": "string"
|
|
427
|
+
},
|
|
428
|
+
"enableRender": {
|
|
429
|
+
"description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
|
|
430
|
+
"type": "boolean"
|
|
431
|
+
},
|
|
432
|
+
"context": {
|
|
433
|
+
"type": "object"
|
|
434
|
+
},
|
|
435
|
+
"slug": {
|
|
436
|
+
"description": "entity slug",
|
|
437
|
+
"type": "string"
|
|
438
|
+
},
|
|
439
|
+
"systemName": {
|
|
440
|
+
"type": "string"
|
|
441
|
+
},
|
|
442
|
+
"consistencyChecks": {
|
|
443
|
+
"type": "array",
|
|
444
|
+
"items": {
|
|
445
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
446
|
+
"title": "consistency check",
|
|
447
|
+
"type": "object",
|
|
448
|
+
"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
|
449
|
+
"required": [
|
|
450
|
+
"key",
|
|
451
|
+
"name",
|
|
452
|
+
"severity",
|
|
453
|
+
"message"
|
|
454
|
+
],
|
|
455
|
+
"properties": {
|
|
456
|
+
"key": {
|
|
457
|
+
"type": "string",
|
|
458
|
+
"description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
|
|
459
|
+
},
|
|
460
|
+
"name": {
|
|
461
|
+
"enum": [
|
|
462
|
+
"default",
|
|
463
|
+
"atomsTooClose",
|
|
464
|
+
"atomsOverlap"
|
|
465
|
+
],
|
|
466
|
+
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
467
|
+
},
|
|
468
|
+
"severity": {
|
|
469
|
+
"enum": [
|
|
470
|
+
"info",
|
|
471
|
+
"warning",
|
|
472
|
+
"error"
|
|
473
|
+
],
|
|
474
|
+
"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
475
|
+
},
|
|
476
|
+
"message": {
|
|
477
|
+
"type": "string",
|
|
478
|
+
"description": "Message generated by the consistency check describing the problem."
|
|
479
|
+
}
|
|
480
|
+
}
|
|
481
|
+
}
|
|
482
|
+
},
|
|
483
|
+
"schemaVersion": {
|
|
484
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
485
|
+
"type": "string",
|
|
486
|
+
"default": "2022.8.16"
|
|
487
|
+
},
|
|
488
|
+
"isDefault": {
|
|
489
|
+
"description": "Identifies that entity is defaultable",
|
|
490
|
+
"type": "boolean",
|
|
491
|
+
"default": false
|
|
492
|
+
},
|
|
493
|
+
"preProcessors": {
|
|
494
|
+
"description": "names of the pre-processors for this calculation",
|
|
495
|
+
"type": "array",
|
|
496
|
+
"items": {
|
|
497
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
498
|
+
"title": "runtime item schema",
|
|
499
|
+
"oneOf": [
|
|
500
|
+
{
|
|
501
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
502
|
+
"title": "name result schema",
|
|
503
|
+
"type": "object",
|
|
504
|
+
"properties": {
|
|
505
|
+
"name": {
|
|
506
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
507
|
+
"type": "string"
|
|
508
|
+
}
|
|
509
|
+
},
|
|
510
|
+
"required": [
|
|
511
|
+
"name"
|
|
512
|
+
]
|
|
513
|
+
},
|
|
514
|
+
{
|
|
515
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
516
|
+
"title": "RuntimeItemString",
|
|
517
|
+
"description": "name of runtime item in shortened notation",
|
|
518
|
+
"type": "string"
|
|
519
|
+
}
|
|
520
|
+
]
|
|
521
|
+
}
|
|
522
|
+
},
|
|
523
|
+
"postProcessors": {
|
|
524
|
+
"description": "names of the post-processors for this calculation",
|
|
525
|
+
"type": "array",
|
|
526
|
+
"items": {
|
|
527
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
528
|
+
"title": "runtime item schema",
|
|
529
|
+
"oneOf": [
|
|
530
|
+
{
|
|
531
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
532
|
+
"title": "name result schema",
|
|
533
|
+
"type": "object",
|
|
534
|
+
"properties": {
|
|
535
|
+
"name": {
|
|
536
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
537
|
+
"type": "string"
|
|
538
|
+
}
|
|
539
|
+
},
|
|
540
|
+
"required": [
|
|
541
|
+
"name"
|
|
542
|
+
]
|
|
543
|
+
},
|
|
544
|
+
{
|
|
545
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
546
|
+
"title": "RuntimeItemString",
|
|
547
|
+
"description": "name of runtime item in shortened notation",
|
|
548
|
+
"type": "string"
|
|
549
|
+
}
|
|
550
|
+
]
|
|
551
|
+
}
|
|
552
|
+
},
|
|
553
|
+
"monitors": {
|
|
554
|
+
"description": "names of the monitors for this calculation",
|
|
555
|
+
"type": "array",
|
|
556
|
+
"items": {
|
|
557
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
558
|
+
"title": "runtime item schema",
|
|
559
|
+
"oneOf": [
|
|
560
|
+
{
|
|
561
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
562
|
+
"title": "name result schema",
|
|
563
|
+
"type": "object",
|
|
564
|
+
"properties": {
|
|
565
|
+
"name": {
|
|
566
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
567
|
+
"type": "string"
|
|
568
|
+
}
|
|
569
|
+
},
|
|
570
|
+
"required": [
|
|
571
|
+
"name"
|
|
572
|
+
]
|
|
573
|
+
},
|
|
574
|
+
{
|
|
575
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
576
|
+
"title": "RuntimeItemString",
|
|
577
|
+
"description": "name of runtime item in shortened notation",
|
|
578
|
+
"type": "string"
|
|
579
|
+
}
|
|
580
|
+
]
|
|
581
|
+
}
|
|
582
|
+
},
|
|
583
|
+
"results": {
|
|
584
|
+
"description": "names of the results for this calculation",
|
|
585
|
+
"type": "array",
|
|
586
|
+
"items": {
|
|
587
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
588
|
+
"title": "runtime item schema",
|
|
589
|
+
"oneOf": [
|
|
590
|
+
{
|
|
591
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
592
|
+
"title": "name result schema",
|
|
593
|
+
"type": "object",
|
|
594
|
+
"properties": {
|
|
595
|
+
"name": {
|
|
596
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
597
|
+
"type": "string"
|
|
598
|
+
}
|
|
599
|
+
},
|
|
600
|
+
"required": [
|
|
601
|
+
"name"
|
|
602
|
+
]
|
|
603
|
+
},
|
|
604
|
+
{
|
|
605
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
606
|
+
"title": "RuntimeItemString",
|
|
607
|
+
"description": "name of runtime item in shortened notation",
|
|
608
|
+
"type": "string"
|
|
609
|
+
}
|
|
610
|
+
]
|
|
611
|
+
}
|
|
612
|
+
},
|
|
613
|
+
"tags": {
|
|
614
|
+
"description": "entity tags",
|
|
615
|
+
"type": "array",
|
|
616
|
+
"items": {
|
|
617
|
+
"type": "string"
|
|
618
|
+
}
|
|
619
|
+
},
|
|
620
|
+
"statusTrack": {
|
|
621
|
+
"type": "array",
|
|
622
|
+
"items": {
|
|
623
|
+
"type": "object",
|
|
624
|
+
"required": [
|
|
625
|
+
"trackedAt",
|
|
626
|
+
"status"
|
|
627
|
+
],
|
|
628
|
+
"properties": {
|
|
629
|
+
"trackedAt": {
|
|
630
|
+
"type": "number"
|
|
631
|
+
},
|
|
632
|
+
"status": {
|
|
633
|
+
"type": "string"
|
|
634
|
+
},
|
|
635
|
+
"repetition": {
|
|
636
|
+
"type": "number"
|
|
637
|
+
}
|
|
638
|
+
}
|
|
639
|
+
}
|
|
640
|
+
}
|
|
641
|
+
}
|
|
642
|
+
}
|
|
643
|
+
]
|
|
644
|
+
}
|
|
645
|
+
]
|
|
646
|
+
}
|