@mat3ra/esse 2026.5.18-3 → 2026.5.27-0
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/esse/JSONSchemasGenerator.d.ts +2 -1
- package/dist/js/esse/JSONSchemasGenerator.js +1 -1
- package/dist/js/esse/JSONSchemasInterface.d.ts +1 -1
- package/dist/js/esse/JSONSchemasInterface.js +1 -1
- package/dist/js/esse/JSONSchemasInterfaceServer.js +3 -2
- package/dist/js/esse/schemaUtils.d.ts +1 -1
- package/dist/js/esse/schemaUtils.js +2 -1
- package/dist/js/esse/server/utils.d.ts +12 -0
- package/dist/js/esse/server/utils.js +68 -0
- package/dist/js/esse/utils.d.ts +0 -11
- package/dist/js/esse/utils.js +3 -60
- package/dist/js/example/job.json +38 -11
- package/dist/js/example/material.json +7 -1
- package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +35 -5
- package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +28 -4
- package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json +28 -4
- package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +35 -5
- package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json +42 -6
- package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json +42 -6
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +14 -2
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +14 -2
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +14 -2
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +7 -1
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json +21 -3
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json +14 -2
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +14 -2
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +14 -2
- package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json +28 -4
- package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +7 -1
- package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +7 -1
- package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json +7 -1
- package/dist/js/example/materials_category_components/entities/core/two_dimensional/vacuum.json +7 -1
- package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +7 -1
- package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +7 -1
- package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +28 -4
- package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +14 -2
- package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +14 -2
- package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json +7 -1
- package/dist/js/example/model.json +2 -1
- package/dist/js/example/software/application.json +1 -0
- package/dist/js/example/software/executable.json +3 -4
- package/dist/js/example/software/flavor.json +9 -2
- package/dist/js/example/software/template.json +5 -8
- package/dist/js/example/software_directory/modeling/espresso.json +2 -1
- package/dist/js/example/software_directory/modeling/nwchem.json +3 -1
- package/dist/js/example/software_directory/modeling/unit/execution.json +57 -15
- package/dist/js/example/software_directory/modeling/vasp.json +2 -1
- package/dist/js/example/software_directory/scripting/jupyter_lab.json +2 -1
- package/dist/js/example/software_directory/scripting/python.json +2 -1
- package/dist/js/example/software_directory/scripting/shell.json +2 -1
- package/dist/js/example/software_directory/scripting/unit/execution.json +57 -15
- package/dist/js/example/system/runtime_items.json +14 -0
- package/dist/js/example/workflow/subworkflow.json +32 -10
- package/dist/js/example/workflow/unit/assignment.json +5 -1
- package/dist/js/example/workflow/unit/condition.json +5 -1
- package/dist/js/example/workflow/unit/execution.json +29 -9
- package/dist/js/example/workflow/unit/io/api.json +1 -0
- package/dist/js/example/workflow/unit/io/db_collection.json +5 -0
- package/dist/js/example/workflow/unit/io/db_ids.json +6 -0
- package/dist/js/example/workflow/unit/io/object_storage.json +2 -1
- package/dist/js/example/workflow/unit/io.json +22 -2
- package/dist/js/example/workflow/unit/map.json +5 -1
- package/dist/js/example/workflow/unit/reduce.json +5 -1
- package/dist/js/example/workflow.json +38 -11
- package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +5 -0
- package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json +5 -0
- package/dist/js/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
- package/dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json +164 -6
- package/dist/js/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json +10 -0
- package/dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +17 -1
- package/dist/js/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
- package/dist/js/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
- package/dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json +14 -0
- package/dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
- package/dist/js/schema/context_providers_directory/points_grid_data_provider.json +23 -6
- package/dist/js/schema/context_providers_directory/points_path_data_provider.json +6 -2
- package/dist/js/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
- package/dist/js/schema/core/primitive/linked_list/named_node.json +2 -1
- package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +2 -1
- package/dist/js/schema/core/primitive/linked_list.json +4 -2
- package/dist/js/schema/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json +3 -0
- package/dist/js/schema/in_memory_entity/named.json +3 -0
- package/dist/js/schema/in_memory_entity/named_defaultable.json +3 -0
- package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +3 -0
- package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +3 -0
- package/dist/js/schema/job/base.json +133 -132
- package/dist/js/schema/job/compute.json +1 -1
- package/dist/js/schema/job/compute_property.json +182 -0
- package/dist/js/schema/job.json +3829 -4566
- package/dist/js/schema/material/material_properties.json +736 -0
- package/dist/js/schema/material/metadata/boundary_conditions.json +32 -0
- package/dist/js/schema/material/metadata/bulk_properties.json +13 -0
- package/dist/js/schema/material/metadata/slab_properties.json +41 -0
- package/dist/js/schema/material/metadata.json +101 -0
- package/dist/js/schema/material.json +117 -27
- package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +1069 -268
- package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +1069 -268
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +464 -108
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +1069 -268
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +698 -164
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +698 -164
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +116 -27
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +232 -54
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +232 -54
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +116 -27
- package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +116 -27
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +348 -81
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +232 -54
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +232 -54
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +232 -54
- package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +233 -54
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +116 -27
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +116 -27
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +116 -27
- package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +116 -27
- package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +116 -27
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +348 -81
- package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +117 -27
- package/dist/js/schema/method/categorized_method.json +4 -0
- package/dist/js/schema/method/unit_method.json +3 -0
- package/dist/js/schema/method.json +7 -1
- package/dist/js/schema/methods_directory/legacy/localorbital.json +7 -1
- package/dist/js/schema/methods_directory/legacy/pseudopotential.json +7 -1
- package/dist/js/schema/methods_directory/legacy/regression.json +4 -0
- package/dist/js/schema/methods_directory/legacy/unknown.json +7 -1
- package/dist/js/schema/methods_directory/mathematical/cg.json +2 -1
- package/dist/js/schema/methods_directory/mathematical/davidson.json +2 -1
- package/dist/js/schema/methods_directory/mathematical/regression.json +3 -2
- package/dist/js/schema/methods_directory/physical/ao/dunning.json +2 -1
- package/dist/js/schema/methods_directory/physical/ao/other.json +2 -1
- package/dist/js/schema/methods_directory/physical/ao/pople.json +2 -1
- package/dist/js/schema/methods_directory/physical/psp.json +2 -1
- package/dist/js/schema/methods_directory/physical/pw.json +2 -1
- package/dist/js/schema/methods_directory/physical/smearing.json +2 -1
- package/dist/js/schema/methods_directory/physical/tetrahedron.json +2 -1
- package/dist/js/schema/model/categorized_model.json +5 -0
- package/dist/js/schema/model/model_without_method.json +1 -0
- package/dist/js/schema/model.json +7 -2
- package/dist/js/schema/models_directory/double_hybrid.json +1 -0
- package/dist/js/schema/models_directory/gga.json +1 -0
- package/dist/js/schema/models_directory/gw.json +1 -0
- package/dist/js/schema/models_directory/hybrid.json +1 -0
- package/dist/js/schema/models_directory/lda.json +1 -0
- package/dist/js/schema/models_directory/legacy/any.json +488 -0
- package/dist/js/schema/models_directory/legacy/dft.json +267 -39
- package/dist/js/schema/models_directory/legacy/ml.json +10 -9
- package/dist/js/schema/models_directory/legacy/unknown.json +10 -9
- package/dist/js/schema/models_directory/mgga.json +1 -0
- package/dist/js/schema/models_directory/re.json +1 -0
- package/dist/js/schema/project.json +3 -0
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +3682 -4421
- package/dist/js/schema/property/holder.json +3717 -4456
- package/dist/js/schema/software/application.json +53 -24
- package/dist/js/schema/software/application_properties.json +68 -0
- package/dist/js/schema/software/application_with_build_config.json +52 -23
- package/dist/js/schema/software/executable.json +67 -108
- package/dist/js/schema/software/executable_properties.json +24 -0
- package/dist/js/schema/software/flavor.json +90 -128
- package/dist/js/schema/software/flavor_properties.json +50 -0
- package/dist/js/schema/software/template.json +30 -35
- package/dist/js/schema/software/template_properties.json +44 -0
- package/dist/js/schema/software_directory/modeling/deepmd.json +48 -19
- package/dist/js/schema/software_directory/modeling/lammps.json +47 -18
- package/dist/js/schema/software_directory/modeling/nwchem.json +48 -19
- package/dist/js/schema/software_directory/modeling/unit/execution.json +2019 -455
- package/dist/js/schema/software_directory/modeling/vasp.json +48 -19
- package/dist/js/schema/software_directory/scripting/jupyter_lab.json +48 -19
- package/dist/js/schema/software_directory/scripting/python.json +48 -19
- package/dist/js/schema/software_directory/scripting/shell.json +48 -19
- package/dist/js/schema/software_directory/scripting/unit/execution.json +2019 -455
- package/dist/js/schema/system/bankable.json +4 -0
- package/dist/js/schema/system/creator.json +2 -1
- package/dist/js/schema/system/creator_account.json +3 -0
- package/dist/js/schema/system/in_set.json +3 -0
- package/dist/js/schema/system/name.json +3 -0
- package/dist/js/schema/system/owner.json +2 -1
- package/dist/js/schema/system/path_entity.json +3 -0
- package/dist/js/schema/system/runtime_item.json +17 -0
- package/dist/js/schema/system/runtime_items.json +94 -0
- package/dist/js/schema/workflow/base.json +4591 -39
- package/dist/js/schema/workflow/base_flow.json +1 -1
- package/dist/js/schema/workflow/subworkflow/mixin.json +3919 -0
- package/dist/js/schema/workflow/subworkflow/unit.json +2365 -1560
- package/dist/js/schema/workflow/subworkflow.json +3137 -1852
- package/dist/js/schema/workflow/unit/assertion.json +96 -140
- package/dist/js/schema/workflow/unit/assignment.json +129 -173
- package/dist/js/schema/workflow/unit/base.json +90 -133
- package/dist/js/schema/workflow/unit/condition.json +132 -175
- package/dist/js/schema/workflow/unit/context/_base.json +20 -0
- package/dist/js/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
- package/dist/js/schema/workflow/unit/context/item/boundaryConditions.json +63 -0
- package/dist/js/schema/workflow/unit/context/item/collinearMagnetization.json +82 -0
- package/dist/js/schema/workflow/unit/context/item/cutoffs.json +38 -0
- package/dist/js/schema/workflow/unit/context/item/dynamics.json +48 -0
- package/dist/js/schema/workflow/unit/context/item/grid.json +100 -0
- package/dist/js/schema/workflow/unit/context/item/hubbard_j.json +59 -0
- package/dist/js/schema/workflow/unit/context/item/hubbard_legacy.json +49 -0
- package/dist/js/schema/workflow/unit/context/item/hubbard_u.json +57 -0
- package/dist/js/schema/workflow/unit/context/item/hubbard_v.json +64 -0
- package/dist/js/schema/workflow/unit/context/item/input.json +712 -0
- package/dist/js/schema/workflow/unit/context/item/mlSettings.json +43 -0
- package/dist/js/schema/workflow/unit/context/item/mlTrainTestSplit.json +37 -0
- package/dist/js/schema/workflow/unit/context/item/neb.json +35 -0
- package/dist/js/schema/workflow/unit/context/item/nonCollinearMagnetization.json +150 -0
- package/dist/js/schema/workflow/unit/context/item/path.json +62 -0
- package/dist/js/schema/workflow/unit/context/item.json +1594 -0
- package/dist/js/schema/workflow/unit/execution.json +1928 -423
- package/dist/js/schema/workflow/unit/input/_input.json +74 -12
- package/dist/js/schema/workflow/unit/input/_inputItem.json +70 -10
- package/dist/js/schema/workflow/unit/input/_inputItemId.json +3 -1
- package/dist/js/schema/workflow/unit/io/api.json +5 -1
- package/dist/js/schema/workflow/unit/io/db_collection.json +24 -0
- package/dist/js/schema/workflow/unit/io/db_ids.json +22 -0
- package/dist/js/schema/workflow/unit/io/object_storage.json +5 -1
- package/dist/js/schema/workflow/unit/io.json +182 -253
- package/dist/js/schema/workflow/unit/map.json +134 -177
- package/dist/js/schema/workflow/unit/mixins/assertion.json +23 -0
- package/dist/js/schema/workflow/unit/mixins/assignment.json +57 -0
- package/dist/js/schema/workflow/unit/mixins/base.json +50 -0
- package/dist/js/schema/workflow/unit/mixins/condition.json +61 -0
- package/dist/js/schema/workflow/unit/mixins/execution.json +1998 -0
- package/dist/js/schema/workflow/unit/mixins/io.json +131 -0
- package/dist/js/schema/workflow/unit/mixins/map.json +60 -0
- package/dist/js/schema/workflow/unit/mixins/processing.json +27 -0
- package/dist/js/schema/workflow/unit/mixins/reduce.json +43 -0
- package/dist/js/schema/workflow/unit/mixins/subworkflow.json +11 -0
- package/dist/js/schema/workflow/unit/reduce.json +117 -160
- package/dist/js/schema/workflow/unit/subworkflow.json +91 -134
- package/dist/js/schema/workflow/unit.json +285 -2477
- package/dist/js/schema/workflow.json +3684 -4422
- package/dist/js/schemas.json +1 -1
- package/dist/js/scripts/compileTs.js +1 -1
- package/dist/js/scripts/setSchemaIds.js +2 -1
- package/dist/js/types.d.ts +27163 -15301
- package/dist/js/types.js +5 -5
- package/dist/js/utils/ajv.js +5 -4
- package/dist/js/utils/common.js +3 -2
- package/dist/js/utils/filesystem.js +3 -2
- package/example/material.json +7 -1
- package/example/model.json +2 -1
- package/example/software/application.json +1 -0
- package/example/software/executable.json +3 -4
- package/example/software/flavor.json +9 -2
- package/example/software/template.json +5 -8
- package/example/software_directory/modeling/espresso.json +2 -1
- package/example/software_directory/modeling/nwchem.json +4 -2
- package/example/software_directory/modeling/unit/execution.json +17 -2
- package/example/software_directory/modeling/vasp.json +2 -1
- package/example/software_directory/scripting/jupyter-lab.json +2 -1
- package/example/software_directory/scripting/python.json +2 -1
- package/example/software_directory/scripting/shell.json +2 -1
- package/example/software_directory/scripting/unit/execution.json +17 -2
- package/example/system/runtime_items.json +14 -0
- package/example/workflow/unit/assignment.json +5 -1
- package/example/workflow/unit/condition.json +5 -1
- package/example/workflow/unit/execution.json +7 -3
- package/example/workflow/unit/io/api.json +1 -0
- package/example/workflow/unit/io/db_collection.json +5 -0
- package/example/workflow/unit/io/db_ids.json +6 -0
- package/example/workflow/unit/io/object_storage.json +2 -1
- package/example/workflow/unit/io.json +9 -29
- package/example/workflow/unit/map.json +5 -1
- package/example/workflow/unit/reduce.json +5 -1
- package/example/workflow.json +6 -1
- package/package.json +2 -1
- package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +6 -1
- package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
- package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +12 -6
- package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +10 -1
- package/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
- package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
- package/schema/context_providers_directory/collinear_magnetization_context_provider.json +18 -4
- package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
- package/schema/context_providers_directory/points_grid_data_provider.json +24 -7
- package/schema/context_providers_directory/points_path_data_provider.json +7 -3
- package/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
- package/schema/job/base.json +4 -5
- package/schema/job/compute.json +1 -1
- package/schema/job/compute_property.json +15 -0
- package/schema/material/material_properties.json +65 -0
- package/schema/material/metadata/boundary_conditions.json +24 -0
- package/schema/material/metadata/bulk_properties.json +13 -0
- package/schema/material/metadata/slab_properties.json +41 -0
- package/schema/material/metadata.json +27 -0
- package/schema/material.json +5 -57
- package/schema/method.json +7 -1
- package/schema/model.json +0 -1
- package/schema/models_directory/legacy/any.json +20 -0
- package/schema/models_directory/legacy/dft.json +63 -12
- package/schema/models_directory/legacy/ml.json +10 -7
- package/schema/models_directory/legacy/unknown.json +10 -7
- package/schema/software/application.json +4 -35
- package/schema/software/application_properties.json +68 -0
- package/schema/software/executable.json +5 -23
- package/schema/software/executable_properties.json +24 -0
- package/schema/software/flavor.json +6 -28
- package/schema/software/flavor_properties.json +33 -0
- package/schema/software/template.json +2 -26
- package/schema/software/template_properties.json +44 -0
- package/schema/system/bankable.json +5 -1
- package/schema/system/creator.json +4 -1
- package/schema/system/creator_account.json +4 -1
- package/schema/system/in_set.json +4 -1
- package/schema/system/name.json +4 -1
- package/schema/system/owner.json +4 -1
- package/schema/system/runtime_item.json +17 -0
- package/schema/system/runtime_items.json +42 -0
- package/schema/workflow/base.json +17 -17
- package/schema/workflow/subworkflow/mixin.json +48 -0
- package/schema/workflow/subworkflow/unit.json +0 -6
- package/schema/workflow/subworkflow.json +4 -31
- package/schema/workflow/unit/assertion.json +2 -16
- package/schema/workflow/unit/assignment.json +2 -34
- package/schema/workflow/unit/base.json +6 -51
- package/schema/workflow/unit/condition.json +2 -38
- package/schema/workflow/unit/context/_base.json +20 -0
- package/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
- package/schema/workflow/unit/context/item/boundaryConditions.json +27 -0
- package/schema/workflow/unit/context/item/collinearMagnetization.json +27 -0
- package/schema/workflow/unit/context/item/cutoffs.json +20 -0
- package/schema/workflow/unit/context/item/dynamics.json +20 -0
- package/schema/workflow/unit/context/item/grid.json +31 -0
- package/schema/workflow/unit/context/item/hubbard_j.json +20 -0
- package/schema/workflow/unit/context/item/hubbard_legacy.json +20 -0
- package/schema/workflow/unit/context/item/hubbard_u.json +27 -0
- package/schema/workflow/unit/context/item/hubbard_v.json +20 -0
- package/schema/workflow/unit/context/item/input.json +47 -0
- package/schema/workflow/unit/context/item/mlSettings.json +20 -0
- package/schema/workflow/unit/context/item/mlTrainTestSplit.json +20 -0
- package/schema/workflow/unit/context/item/neb.json +20 -0
- package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +27 -0
- package/schema/workflow/unit/context/item/path.json +33 -0
- package/schema/workflow/unit/context/item.json +55 -0
- package/schema/workflow/unit/execution.json +4 -25
- package/schema/workflow/unit/input/_input.json +1 -1
- package/schema/workflow/unit/input/_inputItem.json +9 -9
- package/schema/workflow/unit/input/_inputItemId.json +3 -1
- package/schema/workflow/unit/io/api.json +6 -2
- package/schema/workflow/unit/io/db_collection.json +24 -0
- package/schema/workflow/unit/io/db_ids.json +22 -0
- package/schema/workflow/unit/io/object_storage.json +6 -2
- package/schema/workflow/unit/io.json +2 -39
- package/schema/workflow/unit/map.json +2 -53
- package/schema/workflow/unit/mixins/assertion.json +23 -0
- package/schema/workflow/unit/mixins/assignment.json +42 -0
- package/schema/workflow/unit/mixins/base.json +50 -0
- package/schema/workflow/unit/mixins/condition.json +46 -0
- package/schema/workflow/unit/mixins/execution.json +49 -0
- package/schema/workflow/unit/mixins/io.json +46 -0
- package/schema/workflow/unit/mixins/map.json +61 -0
- package/schema/workflow/unit/{processing.json → mixins/processing.json} +3 -7
- package/schema/workflow/unit/mixins/reduce.json +44 -0
- package/schema/workflow/unit/mixins/subworkflow.json +12 -0
- package/schema/workflow/unit/reduce.json +2 -36
- package/schema/workflow/unit/subworkflow.json +4 -6
- package/schema/workflow/unit.json +1 -19
- package/schema/workflow.json +19 -15
- package/src/js/esse/JSONSchemasGenerator.ts +2 -1
- package/src/js/esse/JSONSchemasInterface.ts +1 -1
- package/src/js/esse/schemaUtils.ts +1 -1
- package/src/js/esse/server/utils.ts +82 -0
- package/src/js/esse/utils.ts +0 -74
- package/src/js/scripts/compileTs.ts +1 -1
- package/src/js/scripts/setSchemaIds.ts +1 -0
- package/src/js/utils/ajv.ts +1 -1
- package/dist/js/example/workflow/unit/io/db.json +0 -15
- package/dist/js/example/workflow/unit/processing.json +0 -13
- package/dist/js/schema/workflow/unit/io/db.json +0 -40
- package/dist/js/schema/workflow/unit/processing.json +0 -242
- package/example/workflow/unit/io/db.json +0 -15
- package/example/workflow/unit/processing.json +0 -13
- package/schema/workflow/unit/io/db.json +0 -40
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1922
|
+
"thickness": {
|
|
1923
|
+
"description": "Slab thickness in number of layers",
|
|
1924
|
+
"type": "number"
|
|
1925
|
+
},
|
|
1926
|
+
"vacuumRatio": {
|
|
1927
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
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|
+
"type": "number"
|
|
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|
+
},
|
|
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|
+
"vx": {
|
|
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|
+
"description": "Termination vector component along a",
|
|
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|
+
"type": "number"
|
|
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|
+
},
|
|
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|
+
"vy": {
|
|
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|
+
"description": "Termination vector component along b",
|
|
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|
+
"type": "number"
|
|
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|
+
}
|
|
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|
+
},
|
|
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"additionalProperties": true
|
|
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|
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},
|
|
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|
+
{
|
|
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|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
+
"title": "material metadata bulk properties",
|
|
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|
+
"type": "object",
|
|
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|
+
"properties": {
|
|
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|
+
"bulkId": {
|
|
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|
+
"description": "Source bulk material id used to generate the slab",
|
|
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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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"additionalProperties": true
|
|
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|
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}
|
|
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|
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],
|
|
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|
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"additionalProperties": true
|
|
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|
}
|
|
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|
}
|
|
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|
}
|
|
@@ -2070,9 +2248,36 @@
|
|
|
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|
"type": "object",
|
|
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|
"required": [
|
|
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|
"basis",
|
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|
-
"lattice"
|
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|
+
"lattice",
|
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|
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"metadata",
|
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|
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"name"
|
|
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|
],
|
|
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|
"properties": {
|
|
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|
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"_id": {
|
|
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|
+
"description": "entity identity",
|
|
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|
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"type": "string"
|
|
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|
+
},
|
|
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|
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"slug": {
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|
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|
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"description": "entity slug",
|
|
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|
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"type": "string"
|
|
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|
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},
|
|
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|
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"systemName": {
|
|
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|
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"type": "string"
|
|
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|
+
},
|
|
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|
+
"schemaVersion": {
|
|
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|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
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|
+
"type": "string",
|
|
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|
+
"default": "2022.8.16"
|
|
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|
+
},
|
|
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|
+
"name": {
|
|
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|
+
"description": "entity name",
|
|
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|
+
"type": "string"
|
|
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|
+
},
|
|
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|
+
"isDefault": {
|
|
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|
+
"description": "Identifies that entity is defaultable",
|
|
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|
+
"type": "boolean",
|
|
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|
+
"default": false
|
|
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|
+
},
|
|
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2281
|
"formula": {
|
|
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2282
|
"description": "reduced chemical formula",
|
|
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2283
|
"type": "string"
|
|
@@ -2796,53 +3001,115 @@
|
|
|
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|
}
|
|
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3002
|
}
|
|
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3003
|
},
|
|
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|
-
"_id": {
|
|
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|
-
"description": "entity identity",
|
|
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|
-
"type": "string"
|
|
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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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|
-
"systemName": {
|
|
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|
-
"type": "string"
|
|
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|
-
},
|
|
2810
|
-
"schemaVersion": {
|
|
2811
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
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|
-
"type": "string",
|
|
2813
|
-
"default": "2022.8.16"
|
|
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|
-
},
|
|
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|
-
"name": {
|
|
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|
-
"description": "entity name",
|
|
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|
-
"type": "string"
|
|
2818
|
-
},
|
|
2819
|
-
"isDefault": {
|
|
2820
|
-
"description": "Identifies that entity is defaultable",
|
|
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|
-
"type": "boolean",
|
|
2822
|
-
"default": false
|
|
2823
|
-
},
|
|
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3004
|
"metadata": {
|
|
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|
-
"type": "object"
|
|
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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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|
-
|
|
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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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|
-
|
|
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|
-
|
|
2841
|
-
|
|
2842
|
-
|
|
2843
|
-
|
|
2844
|
-
|
|
2845
|
-
|
|
3005
|
+
"type": "object",
|
|
3006
|
+
"default": {},
|
|
3007
|
+
"anyOf": [
|
|
3008
|
+
{
|
|
3009
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3010
|
+
"title": "material metadata boundary conditions",
|
|
3011
|
+
"type": "object",
|
|
3012
|
+
"properties": {
|
|
3013
|
+
"boundaryConditions": {
|
|
3014
|
+
"type": "object",
|
|
3015
|
+
"required": [
|
|
3016
|
+
"type",
|
|
3017
|
+
"offset"
|
|
3018
|
+
],
|
|
3019
|
+
"properties": {
|
|
3020
|
+
"type": {
|
|
3021
|
+
"type": "string",
|
|
3022
|
+
"enum": [
|
|
3023
|
+
"pbc",
|
|
3024
|
+
"bc1",
|
|
3025
|
+
"bc2",
|
|
3026
|
+
"bc3"
|
|
3027
|
+
],
|
|
3028
|
+
"default": "pbc",
|
|
3029
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
3030
|
+
},
|
|
3031
|
+
"offset": {
|
|
3032
|
+
"type": "number"
|
|
3033
|
+
}
|
|
3034
|
+
}
|
|
3035
|
+
}
|
|
3036
|
+
},
|
|
3037
|
+
"additionalProperties": true
|
|
3038
|
+
},
|
|
3039
|
+
{
|
|
3040
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3041
|
+
"title": "material metadata slab properties",
|
|
3042
|
+
"type": "object",
|
|
3043
|
+
"properties": {
|
|
3044
|
+
"isSlab": {
|
|
3045
|
+
"description": "Whether the material was created as a surface slab",
|
|
3046
|
+
"type": "boolean"
|
|
3047
|
+
},
|
|
3048
|
+
"h": {
|
|
3049
|
+
"description": "Miller index h used to generate the slab",
|
|
3050
|
+
"type": "number"
|
|
3051
|
+
},
|
|
3052
|
+
"k": {
|
|
3053
|
+
"description": "Miller index k used to generate the slab",
|
|
3054
|
+
"type": "number"
|
|
3055
|
+
},
|
|
3056
|
+
"l": {
|
|
3057
|
+
"description": "Miller index l used to generate the slab",
|
|
3058
|
+
"type": "number"
|
|
3059
|
+
},
|
|
3060
|
+
"thickness": {
|
|
3061
|
+
"description": "Slab thickness in number of layers",
|
|
3062
|
+
"type": "number"
|
|
3063
|
+
},
|
|
3064
|
+
"vacuumRatio": {
|
|
3065
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
3066
|
+
"type": "number"
|
|
3067
|
+
},
|
|
3068
|
+
"vx": {
|
|
3069
|
+
"description": "Termination vector component along a",
|
|
3070
|
+
"type": "number"
|
|
3071
|
+
},
|
|
3072
|
+
"vy": {
|
|
3073
|
+
"description": "Termination vector component along b",
|
|
3074
|
+
"type": "number"
|
|
3075
|
+
}
|
|
3076
|
+
},
|
|
3077
|
+
"additionalProperties": true
|
|
3078
|
+
},
|
|
3079
|
+
{
|
|
3080
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3081
|
+
"title": "material metadata bulk properties",
|
|
3082
|
+
"type": "object",
|
|
3083
|
+
"properties": {
|
|
3084
|
+
"bulkId": {
|
|
3085
|
+
"description": "Source bulk material id used to generate the slab",
|
|
3086
|
+
"type": "string"
|
|
3087
|
+
}
|
|
3088
|
+
},
|
|
3089
|
+
"additionalProperties": true
|
|
3090
|
+
}
|
|
3091
|
+
],
|
|
3092
|
+
"additionalProperties": true
|
|
3093
|
+
}
|
|
3094
|
+
}
|
|
3095
|
+
},
|
|
3096
|
+
"use_conventional_cell": {
|
|
3097
|
+
"type": "boolean",
|
|
3098
|
+
"description": "Use the conventional cell for the crystal structure",
|
|
3099
|
+
"default": true
|
|
3100
|
+
}
|
|
3101
|
+
}
|
|
3102
|
+
},
|
|
3103
|
+
{
|
|
3104
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3105
|
+
"title": "Vacuum Configuration Schema",
|
|
3106
|
+
"description": "A vacuum slab that breaks periodicity in a specified direction",
|
|
3107
|
+
"type": "object",
|
|
3108
|
+
"required": [
|
|
3109
|
+
"direction",
|
|
3110
|
+
"size",
|
|
3111
|
+
"crystal"
|
|
3112
|
+
],
|
|
2846
3113
|
"properties": {
|
|
2847
3114
|
"direction": {
|
|
2848
3115
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -2868,9 +3135,36 @@
|
|
|
2868
3135
|
"type": "object",
|
|
2869
3136
|
"required": [
|
|
2870
3137
|
"basis",
|
|
2871
|
-
"lattice"
|
|
3138
|
+
"lattice",
|
|
3139
|
+
"metadata",
|
|
3140
|
+
"name"
|
|
2872
3141
|
],
|
|
2873
3142
|
"properties": {
|
|
3143
|
+
"_id": {
|
|
3144
|
+
"description": "entity identity",
|
|
3145
|
+
"type": "string"
|
|
3146
|
+
},
|
|
3147
|
+
"slug": {
|
|
3148
|
+
"description": "entity slug",
|
|
3149
|
+
"type": "string"
|
|
3150
|
+
},
|
|
3151
|
+
"systemName": {
|
|
3152
|
+
"type": "string"
|
|
3153
|
+
},
|
|
3154
|
+
"schemaVersion": {
|
|
3155
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
3156
|
+
"type": "string",
|
|
3157
|
+
"default": "2022.8.16"
|
|
3158
|
+
},
|
|
3159
|
+
"name": {
|
|
3160
|
+
"description": "entity name",
|
|
3161
|
+
"type": "string"
|
|
3162
|
+
},
|
|
3163
|
+
"isDefault": {
|
|
3164
|
+
"description": "Identifies that entity is defaultable",
|
|
3165
|
+
"type": "boolean",
|
|
3166
|
+
"default": false
|
|
3167
|
+
},
|
|
2874
3168
|
"formula": {
|
|
2875
3169
|
"description": "reduced chemical formula",
|
|
2876
3170
|
"type": "string"
|
|
@@ -3594,33 +3888,95 @@
|
|
|
3594
3888
|
}
|
|
3595
3889
|
}
|
|
3596
3890
|
},
|
|
3597
|
-
"_id": {
|
|
3598
|
-
"description": "entity identity",
|
|
3599
|
-
"type": "string"
|
|
3600
|
-
},
|
|
3601
|
-
"slug": {
|
|
3602
|
-
"description": "entity slug",
|
|
3603
|
-
"type": "string"
|
|
3604
|
-
},
|
|
3605
|
-
"systemName": {
|
|
3606
|
-
"type": "string"
|
|
3607
|
-
},
|
|
3608
|
-
"schemaVersion": {
|
|
3609
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
3610
|
-
"type": "string",
|
|
3611
|
-
"default": "2022.8.16"
|
|
3612
|
-
},
|
|
3613
|
-
"name": {
|
|
3614
|
-
"description": "entity name",
|
|
3615
|
-
"type": "string"
|
|
3616
|
-
},
|
|
3617
|
-
"isDefault": {
|
|
3618
|
-
"description": "Identifies that entity is defaultable",
|
|
3619
|
-
"type": "boolean",
|
|
3620
|
-
"default": false
|
|
3621
|
-
},
|
|
3622
3891
|
"metadata": {
|
|
3623
|
-
"type": "object"
|
|
3892
|
+
"type": "object",
|
|
3893
|
+
"default": {},
|
|
3894
|
+
"anyOf": [
|
|
3895
|
+
{
|
|
3896
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3897
|
+
"title": "material metadata boundary conditions",
|
|
3898
|
+
"type": "object",
|
|
3899
|
+
"properties": {
|
|
3900
|
+
"boundaryConditions": {
|
|
3901
|
+
"type": "object",
|
|
3902
|
+
"required": [
|
|
3903
|
+
"type",
|
|
3904
|
+
"offset"
|
|
3905
|
+
],
|
|
3906
|
+
"properties": {
|
|
3907
|
+
"type": {
|
|
3908
|
+
"type": "string",
|
|
3909
|
+
"enum": [
|
|
3910
|
+
"pbc",
|
|
3911
|
+
"bc1",
|
|
3912
|
+
"bc2",
|
|
3913
|
+
"bc3"
|
|
3914
|
+
],
|
|
3915
|
+
"default": "pbc",
|
|
3916
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
3917
|
+
},
|
|
3918
|
+
"offset": {
|
|
3919
|
+
"type": "number"
|
|
3920
|
+
}
|
|
3921
|
+
}
|
|
3922
|
+
}
|
|
3923
|
+
},
|
|
3924
|
+
"additionalProperties": true
|
|
3925
|
+
},
|
|
3926
|
+
{
|
|
3927
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3928
|
+
"title": "material metadata slab properties",
|
|
3929
|
+
"type": "object",
|
|
3930
|
+
"properties": {
|
|
3931
|
+
"isSlab": {
|
|
3932
|
+
"description": "Whether the material was created as a surface slab",
|
|
3933
|
+
"type": "boolean"
|
|
3934
|
+
},
|
|
3935
|
+
"h": {
|
|
3936
|
+
"description": "Miller index h used to generate the slab",
|
|
3937
|
+
"type": "number"
|
|
3938
|
+
},
|
|
3939
|
+
"k": {
|
|
3940
|
+
"description": "Miller index k used to generate the slab",
|
|
3941
|
+
"type": "number"
|
|
3942
|
+
},
|
|
3943
|
+
"l": {
|
|
3944
|
+
"description": "Miller index l used to generate the slab",
|
|
3945
|
+
"type": "number"
|
|
3946
|
+
},
|
|
3947
|
+
"thickness": {
|
|
3948
|
+
"description": "Slab thickness in number of layers",
|
|
3949
|
+
"type": "number"
|
|
3950
|
+
},
|
|
3951
|
+
"vacuumRatio": {
|
|
3952
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
3953
|
+
"type": "number"
|
|
3954
|
+
},
|
|
3955
|
+
"vx": {
|
|
3956
|
+
"description": "Termination vector component along a",
|
|
3957
|
+
"type": "number"
|
|
3958
|
+
},
|
|
3959
|
+
"vy": {
|
|
3960
|
+
"description": "Termination vector component along b",
|
|
3961
|
+
"type": "number"
|
|
3962
|
+
}
|
|
3963
|
+
},
|
|
3964
|
+
"additionalProperties": true
|
|
3965
|
+
},
|
|
3966
|
+
{
|
|
3967
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3968
|
+
"title": "material metadata bulk properties",
|
|
3969
|
+
"type": "object",
|
|
3970
|
+
"properties": {
|
|
3971
|
+
"bulkId": {
|
|
3972
|
+
"description": "Source bulk material id used to generate the slab",
|
|
3973
|
+
"type": "string"
|
|
3974
|
+
}
|
|
3975
|
+
},
|
|
3976
|
+
"additionalProperties": true
|
|
3977
|
+
}
|
|
3978
|
+
],
|
|
3979
|
+
"additionalProperties": true
|
|
3624
3980
|
}
|
|
3625
3981
|
}
|
|
3626
3982
|
}
|
|
@@ -3876,9 +4232,36 @@
|
|
|
3876
4232
|
"type": "object",
|
|
3877
4233
|
"required": [
|
|
3878
4234
|
"basis",
|
|
3879
|
-
"lattice"
|
|
4235
|
+
"lattice",
|
|
4236
|
+
"metadata",
|
|
4237
|
+
"name"
|
|
3880
4238
|
],
|
|
3881
4239
|
"properties": {
|
|
4240
|
+
"_id": {
|
|
4241
|
+
"description": "entity identity",
|
|
4242
|
+
"type": "string"
|
|
4243
|
+
},
|
|
4244
|
+
"slug": {
|
|
4245
|
+
"description": "entity slug",
|
|
4246
|
+
"type": "string"
|
|
4247
|
+
},
|
|
4248
|
+
"systemName": {
|
|
4249
|
+
"type": "string"
|
|
4250
|
+
},
|
|
4251
|
+
"schemaVersion": {
|
|
4252
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
4253
|
+
"type": "string",
|
|
4254
|
+
"default": "2022.8.16"
|
|
4255
|
+
},
|
|
4256
|
+
"name": {
|
|
4257
|
+
"description": "entity name",
|
|
4258
|
+
"type": "string"
|
|
4259
|
+
},
|
|
4260
|
+
"isDefault": {
|
|
4261
|
+
"description": "Identifies that entity is defaultable",
|
|
4262
|
+
"type": "boolean",
|
|
4263
|
+
"default": false
|
|
4264
|
+
},
|
|
3882
4265
|
"formula": {
|
|
3883
4266
|
"description": "reduced chemical formula",
|
|
3884
4267
|
"type": "string"
|
|
@@ -4602,33 +4985,95 @@
|
|
|
4602
4985
|
}
|
|
4603
4986
|
}
|
|
4604
4987
|
},
|
|
4605
|
-
"_id": {
|
|
4606
|
-
"description": "entity identity",
|
|
4607
|
-
"type": "string"
|
|
4608
|
-
},
|
|
4609
|
-
"slug": {
|
|
4610
|
-
"description": "entity slug",
|
|
4611
|
-
"type": "string"
|
|
4612
|
-
},
|
|
4613
|
-
"systemName": {
|
|
4614
|
-
"type": "string"
|
|
4615
|
-
},
|
|
4616
|
-
"schemaVersion": {
|
|
4617
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
4618
|
-
"type": "string",
|
|
4619
|
-
"default": "2022.8.16"
|
|
4620
|
-
},
|
|
4621
|
-
"name": {
|
|
4622
|
-
"description": "entity name",
|
|
4623
|
-
"type": "string"
|
|
4624
|
-
},
|
|
4625
|
-
"isDefault": {
|
|
4626
|
-
"description": "Identifies that entity is defaultable",
|
|
4627
|
-
"type": "boolean",
|
|
4628
|
-
"default": false
|
|
4629
|
-
},
|
|
4630
4988
|
"metadata": {
|
|
4631
|
-
"type": "object"
|
|
4989
|
+
"type": "object",
|
|
4990
|
+
"default": {},
|
|
4991
|
+
"anyOf": [
|
|
4992
|
+
{
|
|
4993
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4994
|
+
"title": "material metadata boundary conditions",
|
|
4995
|
+
"type": "object",
|
|
4996
|
+
"properties": {
|
|
4997
|
+
"boundaryConditions": {
|
|
4998
|
+
"type": "object",
|
|
4999
|
+
"required": [
|
|
5000
|
+
"type",
|
|
5001
|
+
"offset"
|
|
5002
|
+
],
|
|
5003
|
+
"properties": {
|
|
5004
|
+
"type": {
|
|
5005
|
+
"type": "string",
|
|
5006
|
+
"enum": [
|
|
5007
|
+
"pbc",
|
|
5008
|
+
"bc1",
|
|
5009
|
+
"bc2",
|
|
5010
|
+
"bc3"
|
|
5011
|
+
],
|
|
5012
|
+
"default": "pbc",
|
|
5013
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
5014
|
+
},
|
|
5015
|
+
"offset": {
|
|
5016
|
+
"type": "number"
|
|
5017
|
+
}
|
|
5018
|
+
}
|
|
5019
|
+
}
|
|
5020
|
+
},
|
|
5021
|
+
"additionalProperties": true
|
|
5022
|
+
},
|
|
5023
|
+
{
|
|
5024
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5025
|
+
"title": "material metadata slab properties",
|
|
5026
|
+
"type": "object",
|
|
5027
|
+
"properties": {
|
|
5028
|
+
"isSlab": {
|
|
5029
|
+
"description": "Whether the material was created as a surface slab",
|
|
5030
|
+
"type": "boolean"
|
|
5031
|
+
},
|
|
5032
|
+
"h": {
|
|
5033
|
+
"description": "Miller index h used to generate the slab",
|
|
5034
|
+
"type": "number"
|
|
5035
|
+
},
|
|
5036
|
+
"k": {
|
|
5037
|
+
"description": "Miller index k used to generate the slab",
|
|
5038
|
+
"type": "number"
|
|
5039
|
+
},
|
|
5040
|
+
"l": {
|
|
5041
|
+
"description": "Miller index l used to generate the slab",
|
|
5042
|
+
"type": "number"
|
|
5043
|
+
},
|
|
5044
|
+
"thickness": {
|
|
5045
|
+
"description": "Slab thickness in number of layers",
|
|
5046
|
+
"type": "number"
|
|
5047
|
+
},
|
|
5048
|
+
"vacuumRatio": {
|
|
5049
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
5050
|
+
"type": "number"
|
|
5051
|
+
},
|
|
5052
|
+
"vx": {
|
|
5053
|
+
"description": "Termination vector component along a",
|
|
5054
|
+
"type": "number"
|
|
5055
|
+
},
|
|
5056
|
+
"vy": {
|
|
5057
|
+
"description": "Termination vector component along b",
|
|
5058
|
+
"type": "number"
|
|
5059
|
+
}
|
|
5060
|
+
},
|
|
5061
|
+
"additionalProperties": true
|
|
5062
|
+
},
|
|
5063
|
+
{
|
|
5064
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5065
|
+
"title": "material metadata bulk properties",
|
|
5066
|
+
"type": "object",
|
|
5067
|
+
"properties": {
|
|
5068
|
+
"bulkId": {
|
|
5069
|
+
"description": "Source bulk material id used to generate the slab",
|
|
5070
|
+
"type": "string"
|
|
5071
|
+
}
|
|
5072
|
+
},
|
|
5073
|
+
"additionalProperties": true
|
|
5074
|
+
}
|
|
5075
|
+
],
|
|
5076
|
+
"additionalProperties": true
|
|
4632
5077
|
}
|
|
4633
5078
|
}
|
|
4634
5079
|
},
|
|
@@ -4674,16 +5119,43 @@
|
|
|
4674
5119
|
"type": "object",
|
|
4675
5120
|
"required": [
|
|
4676
5121
|
"basis",
|
|
4677
|
-
"lattice"
|
|
5122
|
+
"lattice",
|
|
5123
|
+
"metadata",
|
|
5124
|
+
"name"
|
|
4678
5125
|
],
|
|
4679
5126
|
"properties": {
|
|
4680
|
-
"
|
|
4681
|
-
"description": "
|
|
5127
|
+
"_id": {
|
|
5128
|
+
"description": "entity identity",
|
|
4682
5129
|
"type": "string"
|
|
4683
5130
|
},
|
|
4684
|
-
"
|
|
4685
|
-
"description": "
|
|
4686
|
-
"type": "string"
|
|
5131
|
+
"slug": {
|
|
5132
|
+
"description": "entity slug",
|
|
5133
|
+
"type": "string"
|
|
5134
|
+
},
|
|
5135
|
+
"systemName": {
|
|
5136
|
+
"type": "string"
|
|
5137
|
+
},
|
|
5138
|
+
"schemaVersion": {
|
|
5139
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
5140
|
+
"type": "string",
|
|
5141
|
+
"default": "2022.8.16"
|
|
5142
|
+
},
|
|
5143
|
+
"name": {
|
|
5144
|
+
"description": "entity name",
|
|
5145
|
+
"type": "string"
|
|
5146
|
+
},
|
|
5147
|
+
"isDefault": {
|
|
5148
|
+
"description": "Identifies that entity is defaultable",
|
|
5149
|
+
"type": "boolean",
|
|
5150
|
+
"default": false
|
|
5151
|
+
},
|
|
5152
|
+
"formula": {
|
|
5153
|
+
"description": "reduced chemical formula",
|
|
5154
|
+
"type": "string"
|
|
5155
|
+
},
|
|
5156
|
+
"unitCellFormula": {
|
|
5157
|
+
"description": "chemical formula based on the number of atoms of each element in the supercell",
|
|
5158
|
+
"type": "string"
|
|
4687
5159
|
},
|
|
4688
5160
|
"basis": {
|
|
4689
5161
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -5400,33 +5872,95 @@
|
|
|
5400
5872
|
}
|
|
5401
5873
|
}
|
|
5402
5874
|
},
|
|
5403
|
-
"_id": {
|
|
5404
|
-
"description": "entity identity",
|
|
5405
|
-
"type": "string"
|
|
5406
|
-
},
|
|
5407
|
-
"slug": {
|
|
5408
|
-
"description": "entity slug",
|
|
5409
|
-
"type": "string"
|
|
5410
|
-
},
|
|
5411
|
-
"systemName": {
|
|
5412
|
-
"type": "string"
|
|
5413
|
-
},
|
|
5414
|
-
"schemaVersion": {
|
|
5415
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
5416
|
-
"type": "string",
|
|
5417
|
-
"default": "2022.8.16"
|
|
5418
|
-
},
|
|
5419
|
-
"name": {
|
|
5420
|
-
"description": "entity name",
|
|
5421
|
-
"type": "string"
|
|
5422
|
-
},
|
|
5423
|
-
"isDefault": {
|
|
5424
|
-
"description": "Identifies that entity is defaultable",
|
|
5425
|
-
"type": "boolean",
|
|
5426
|
-
"default": false
|
|
5427
|
-
},
|
|
5428
5875
|
"metadata": {
|
|
5429
|
-
"type": "object"
|
|
5876
|
+
"type": "object",
|
|
5877
|
+
"default": {},
|
|
5878
|
+
"anyOf": [
|
|
5879
|
+
{
|
|
5880
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5881
|
+
"title": "material metadata boundary conditions",
|
|
5882
|
+
"type": "object",
|
|
5883
|
+
"properties": {
|
|
5884
|
+
"boundaryConditions": {
|
|
5885
|
+
"type": "object",
|
|
5886
|
+
"required": [
|
|
5887
|
+
"type",
|
|
5888
|
+
"offset"
|
|
5889
|
+
],
|
|
5890
|
+
"properties": {
|
|
5891
|
+
"type": {
|
|
5892
|
+
"type": "string",
|
|
5893
|
+
"enum": [
|
|
5894
|
+
"pbc",
|
|
5895
|
+
"bc1",
|
|
5896
|
+
"bc2",
|
|
5897
|
+
"bc3"
|
|
5898
|
+
],
|
|
5899
|
+
"default": "pbc",
|
|
5900
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
5901
|
+
},
|
|
5902
|
+
"offset": {
|
|
5903
|
+
"type": "number"
|
|
5904
|
+
}
|
|
5905
|
+
}
|
|
5906
|
+
}
|
|
5907
|
+
},
|
|
5908
|
+
"additionalProperties": true
|
|
5909
|
+
},
|
|
5910
|
+
{
|
|
5911
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5912
|
+
"title": "material metadata slab properties",
|
|
5913
|
+
"type": "object",
|
|
5914
|
+
"properties": {
|
|
5915
|
+
"isSlab": {
|
|
5916
|
+
"description": "Whether the material was created as a surface slab",
|
|
5917
|
+
"type": "boolean"
|
|
5918
|
+
},
|
|
5919
|
+
"h": {
|
|
5920
|
+
"description": "Miller index h used to generate the slab",
|
|
5921
|
+
"type": "number"
|
|
5922
|
+
},
|
|
5923
|
+
"k": {
|
|
5924
|
+
"description": "Miller index k used to generate the slab",
|
|
5925
|
+
"type": "number"
|
|
5926
|
+
},
|
|
5927
|
+
"l": {
|
|
5928
|
+
"description": "Miller index l used to generate the slab",
|
|
5929
|
+
"type": "number"
|
|
5930
|
+
},
|
|
5931
|
+
"thickness": {
|
|
5932
|
+
"description": "Slab thickness in number of layers",
|
|
5933
|
+
"type": "number"
|
|
5934
|
+
},
|
|
5935
|
+
"vacuumRatio": {
|
|
5936
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
5937
|
+
"type": "number"
|
|
5938
|
+
},
|
|
5939
|
+
"vx": {
|
|
5940
|
+
"description": "Termination vector component along a",
|
|
5941
|
+
"type": "number"
|
|
5942
|
+
},
|
|
5943
|
+
"vy": {
|
|
5944
|
+
"description": "Termination vector component along b",
|
|
5945
|
+
"type": "number"
|
|
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|
+
}
|
|
5947
|
+
},
|
|
5948
|
+
"additionalProperties": true
|
|
5949
|
+
},
|
|
5950
|
+
{
|
|
5951
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5952
|
+
"title": "material metadata bulk properties",
|
|
5953
|
+
"type": "object",
|
|
5954
|
+
"properties": {
|
|
5955
|
+
"bulkId": {
|
|
5956
|
+
"description": "Source bulk material id used to generate the slab",
|
|
5957
|
+
"type": "string"
|
|
5958
|
+
}
|
|
5959
|
+
},
|
|
5960
|
+
"additionalProperties": true
|
|
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|
+
}
|
|
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|
+
],
|
|
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|
+
"additionalProperties": true
|
|
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5964
|
}
|
|
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|
}
|
|
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|
}
|
|
@@ -5723,9 +6257,36 @@
|
|
|
5723
6257
|
"type": "object",
|
|
5724
6258
|
"required": [
|
|
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6259
|
"basis",
|
|
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|
-
"lattice"
|
|
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|
+
"lattice",
|
|
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|
+
"metadata",
|
|
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|
+
"name"
|
|
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|
],
|
|
5728
6264
|
"properties": {
|
|
6265
|
+
"_id": {
|
|
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|
+
"description": "entity identity",
|
|
6267
|
+
"type": "string"
|
|
6268
|
+
},
|
|
6269
|
+
"slug": {
|
|
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|
+
"description": "entity slug",
|
|
6271
|
+
"type": "string"
|
|
6272
|
+
},
|
|
6273
|
+
"systemName": {
|
|
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|
+
"type": "string"
|
|
6275
|
+
},
|
|
6276
|
+
"schemaVersion": {
|
|
6277
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
6278
|
+
"type": "string",
|
|
6279
|
+
"default": "2022.8.16"
|
|
6280
|
+
},
|
|
6281
|
+
"name": {
|
|
6282
|
+
"description": "entity name",
|
|
6283
|
+
"type": "string"
|
|
6284
|
+
},
|
|
6285
|
+
"isDefault": {
|
|
6286
|
+
"description": "Identifies that entity is defaultable",
|
|
6287
|
+
"type": "boolean",
|
|
6288
|
+
"default": false
|
|
6289
|
+
},
|
|
5729
6290
|
"formula": {
|
|
5730
6291
|
"description": "reduced chemical formula",
|
|
5731
6292
|
"type": "string"
|
|
@@ -6449,33 +7010,95 @@
|
|
|
6449
7010
|
}
|
|
6450
7011
|
}
|
|
6451
7012
|
},
|
|
6452
|
-
"_id": {
|
|
6453
|
-
"description": "entity identity",
|
|
6454
|
-
"type": "string"
|
|
6455
|
-
},
|
|
6456
|
-
"slug": {
|
|
6457
|
-
"description": "entity slug",
|
|
6458
|
-
"type": "string"
|
|
6459
|
-
},
|
|
6460
|
-
"systemName": {
|
|
6461
|
-
"type": "string"
|
|
6462
|
-
},
|
|
6463
|
-
"schemaVersion": {
|
|
6464
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
6465
|
-
"type": "string",
|
|
6466
|
-
"default": "2022.8.16"
|
|
6467
|
-
},
|
|
6468
|
-
"name": {
|
|
6469
|
-
"description": "entity name",
|
|
6470
|
-
"type": "string"
|
|
6471
|
-
},
|
|
6472
|
-
"isDefault": {
|
|
6473
|
-
"description": "Identifies that entity is defaultable",
|
|
6474
|
-
"type": "boolean",
|
|
6475
|
-
"default": false
|
|
6476
|
-
},
|
|
6477
7013
|
"metadata": {
|
|
6478
|
-
"type": "object"
|
|
7014
|
+
"type": "object",
|
|
7015
|
+
"default": {},
|
|
7016
|
+
"anyOf": [
|
|
7017
|
+
{
|
|
7018
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7019
|
+
"title": "material metadata boundary conditions",
|
|
7020
|
+
"type": "object",
|
|
7021
|
+
"properties": {
|
|
7022
|
+
"boundaryConditions": {
|
|
7023
|
+
"type": "object",
|
|
7024
|
+
"required": [
|
|
7025
|
+
"type",
|
|
7026
|
+
"offset"
|
|
7027
|
+
],
|
|
7028
|
+
"properties": {
|
|
7029
|
+
"type": {
|
|
7030
|
+
"type": "string",
|
|
7031
|
+
"enum": [
|
|
7032
|
+
"pbc",
|
|
7033
|
+
"bc1",
|
|
7034
|
+
"bc2",
|
|
7035
|
+
"bc3"
|
|
7036
|
+
],
|
|
7037
|
+
"default": "pbc",
|
|
7038
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
7039
|
+
},
|
|
7040
|
+
"offset": {
|
|
7041
|
+
"type": "number"
|
|
7042
|
+
}
|
|
7043
|
+
}
|
|
7044
|
+
}
|
|
7045
|
+
},
|
|
7046
|
+
"additionalProperties": true
|
|
7047
|
+
},
|
|
7048
|
+
{
|
|
7049
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7050
|
+
"title": "material metadata slab properties",
|
|
7051
|
+
"type": "object",
|
|
7052
|
+
"properties": {
|
|
7053
|
+
"isSlab": {
|
|
7054
|
+
"description": "Whether the material was created as a surface slab",
|
|
7055
|
+
"type": "boolean"
|
|
7056
|
+
},
|
|
7057
|
+
"h": {
|
|
7058
|
+
"description": "Miller index h used to generate the slab",
|
|
7059
|
+
"type": "number"
|
|
7060
|
+
},
|
|
7061
|
+
"k": {
|
|
7062
|
+
"description": "Miller index k used to generate the slab",
|
|
7063
|
+
"type": "number"
|
|
7064
|
+
},
|
|
7065
|
+
"l": {
|
|
7066
|
+
"description": "Miller index l used to generate the slab",
|
|
7067
|
+
"type": "number"
|
|
7068
|
+
},
|
|
7069
|
+
"thickness": {
|
|
7070
|
+
"description": "Slab thickness in number of layers",
|
|
7071
|
+
"type": "number"
|
|
7072
|
+
},
|
|
7073
|
+
"vacuumRatio": {
|
|
7074
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
7075
|
+
"type": "number"
|
|
7076
|
+
},
|
|
7077
|
+
"vx": {
|
|
7078
|
+
"description": "Termination vector component along a",
|
|
7079
|
+
"type": "number"
|
|
7080
|
+
},
|
|
7081
|
+
"vy": {
|
|
7082
|
+
"description": "Termination vector component along b",
|
|
7083
|
+
"type": "number"
|
|
7084
|
+
}
|
|
7085
|
+
},
|
|
7086
|
+
"additionalProperties": true
|
|
7087
|
+
},
|
|
7088
|
+
{
|
|
7089
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7090
|
+
"title": "material metadata bulk properties",
|
|
7091
|
+
"type": "object",
|
|
7092
|
+
"properties": {
|
|
7093
|
+
"bulkId": {
|
|
7094
|
+
"description": "Source bulk material id used to generate the slab",
|
|
7095
|
+
"type": "string"
|
|
7096
|
+
}
|
|
7097
|
+
},
|
|
7098
|
+
"additionalProperties": true
|
|
7099
|
+
}
|
|
7100
|
+
],
|
|
7101
|
+
"additionalProperties": true
|
|
6479
7102
|
}
|
|
6480
7103
|
}
|
|
6481
7104
|
},
|
|
@@ -6521,9 +7144,36 @@
|
|
|
6521
7144
|
"type": "object",
|
|
6522
7145
|
"required": [
|
|
6523
7146
|
"basis",
|
|
6524
|
-
"lattice"
|
|
7147
|
+
"lattice",
|
|
7148
|
+
"metadata",
|
|
7149
|
+
"name"
|
|
6525
7150
|
],
|
|
6526
7151
|
"properties": {
|
|
7152
|
+
"_id": {
|
|
7153
|
+
"description": "entity identity",
|
|
7154
|
+
"type": "string"
|
|
7155
|
+
},
|
|
7156
|
+
"slug": {
|
|
7157
|
+
"description": "entity slug",
|
|
7158
|
+
"type": "string"
|
|
7159
|
+
},
|
|
7160
|
+
"systemName": {
|
|
7161
|
+
"type": "string"
|
|
7162
|
+
},
|
|
7163
|
+
"schemaVersion": {
|
|
7164
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
7165
|
+
"type": "string",
|
|
7166
|
+
"default": "2022.8.16"
|
|
7167
|
+
},
|
|
7168
|
+
"name": {
|
|
7169
|
+
"description": "entity name",
|
|
7170
|
+
"type": "string"
|
|
7171
|
+
},
|
|
7172
|
+
"isDefault": {
|
|
7173
|
+
"description": "Identifies that entity is defaultable",
|
|
7174
|
+
"type": "boolean",
|
|
7175
|
+
"default": false
|
|
7176
|
+
},
|
|
6527
7177
|
"formula": {
|
|
6528
7178
|
"description": "reduced chemical formula",
|
|
6529
7179
|
"type": "string"
|
|
@@ -7247,33 +7897,95 @@
|
|
|
7247
7897
|
}
|
|
7248
7898
|
}
|
|
7249
7899
|
},
|
|
7250
|
-
"_id": {
|
|
7251
|
-
"description": "entity identity",
|
|
7252
|
-
"type": "string"
|
|
7253
|
-
},
|
|
7254
|
-
"slug": {
|
|
7255
|
-
"description": "entity slug",
|
|
7256
|
-
"type": "string"
|
|
7257
|
-
},
|
|
7258
|
-
"systemName": {
|
|
7259
|
-
"type": "string"
|
|
7260
|
-
},
|
|
7261
|
-
"schemaVersion": {
|
|
7262
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
7263
|
-
"type": "string",
|
|
7264
|
-
"default": "2022.8.16"
|
|
7265
|
-
},
|
|
7266
|
-
"name": {
|
|
7267
|
-
"description": "entity name",
|
|
7268
|
-
"type": "string"
|
|
7269
|
-
},
|
|
7270
|
-
"isDefault": {
|
|
7271
|
-
"description": "Identifies that entity is defaultable",
|
|
7272
|
-
"type": "boolean",
|
|
7273
|
-
"default": false
|
|
7274
|
-
},
|
|
7275
7900
|
"metadata": {
|
|
7276
|
-
"type": "object"
|
|
7901
|
+
"type": "object",
|
|
7902
|
+
"default": {},
|
|
7903
|
+
"anyOf": [
|
|
7904
|
+
{
|
|
7905
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7906
|
+
"title": "material metadata boundary conditions",
|
|
7907
|
+
"type": "object",
|
|
7908
|
+
"properties": {
|
|
7909
|
+
"boundaryConditions": {
|
|
7910
|
+
"type": "object",
|
|
7911
|
+
"required": [
|
|
7912
|
+
"type",
|
|
7913
|
+
"offset"
|
|
7914
|
+
],
|
|
7915
|
+
"properties": {
|
|
7916
|
+
"type": {
|
|
7917
|
+
"type": "string",
|
|
7918
|
+
"enum": [
|
|
7919
|
+
"pbc",
|
|
7920
|
+
"bc1",
|
|
7921
|
+
"bc2",
|
|
7922
|
+
"bc3"
|
|
7923
|
+
],
|
|
7924
|
+
"default": "pbc",
|
|
7925
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
7926
|
+
},
|
|
7927
|
+
"offset": {
|
|
7928
|
+
"type": "number"
|
|
7929
|
+
}
|
|
7930
|
+
}
|
|
7931
|
+
}
|
|
7932
|
+
},
|
|
7933
|
+
"additionalProperties": true
|
|
7934
|
+
},
|
|
7935
|
+
{
|
|
7936
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7937
|
+
"title": "material metadata slab properties",
|
|
7938
|
+
"type": "object",
|
|
7939
|
+
"properties": {
|
|
7940
|
+
"isSlab": {
|
|
7941
|
+
"description": "Whether the material was created as a surface slab",
|
|
7942
|
+
"type": "boolean"
|
|
7943
|
+
},
|
|
7944
|
+
"h": {
|
|
7945
|
+
"description": "Miller index h used to generate the slab",
|
|
7946
|
+
"type": "number"
|
|
7947
|
+
},
|
|
7948
|
+
"k": {
|
|
7949
|
+
"description": "Miller index k used to generate the slab",
|
|
7950
|
+
"type": "number"
|
|
7951
|
+
},
|
|
7952
|
+
"l": {
|
|
7953
|
+
"description": "Miller index l used to generate the slab",
|
|
7954
|
+
"type": "number"
|
|
7955
|
+
},
|
|
7956
|
+
"thickness": {
|
|
7957
|
+
"description": "Slab thickness in number of layers",
|
|
7958
|
+
"type": "number"
|
|
7959
|
+
},
|
|
7960
|
+
"vacuumRatio": {
|
|
7961
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
7962
|
+
"type": "number"
|
|
7963
|
+
},
|
|
7964
|
+
"vx": {
|
|
7965
|
+
"description": "Termination vector component along a",
|
|
7966
|
+
"type": "number"
|
|
7967
|
+
},
|
|
7968
|
+
"vy": {
|
|
7969
|
+
"description": "Termination vector component along b",
|
|
7970
|
+
"type": "number"
|
|
7971
|
+
}
|
|
7972
|
+
},
|
|
7973
|
+
"additionalProperties": true
|
|
7974
|
+
},
|
|
7975
|
+
{
|
|
7976
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7977
|
+
"title": "material metadata bulk properties",
|
|
7978
|
+
"type": "object",
|
|
7979
|
+
"properties": {
|
|
7980
|
+
"bulkId": {
|
|
7981
|
+
"description": "Source bulk material id used to generate the slab",
|
|
7982
|
+
"type": "string"
|
|
7983
|
+
}
|
|
7984
|
+
},
|
|
7985
|
+
"additionalProperties": true
|
|
7986
|
+
}
|
|
7987
|
+
],
|
|
7988
|
+
"additionalProperties": true
|
|
7277
7989
|
}
|
|
7278
7990
|
}
|
|
7279
7991
|
}
|
|
@@ -7356,9 +8068,36 @@
|
|
|
7356
8068
|
"type": "object",
|
|
7357
8069
|
"required": [
|
|
7358
8070
|
"basis",
|
|
7359
|
-
"lattice"
|
|
8071
|
+
"lattice",
|
|
8072
|
+
"metadata",
|
|
8073
|
+
"name"
|
|
7360
8074
|
],
|
|
7361
8075
|
"properties": {
|
|
8076
|
+
"_id": {
|
|
8077
|
+
"description": "entity identity",
|
|
8078
|
+
"type": "string"
|
|
8079
|
+
},
|
|
8080
|
+
"slug": {
|
|
8081
|
+
"description": "entity slug",
|
|
8082
|
+
"type": "string"
|
|
8083
|
+
},
|
|
8084
|
+
"systemName": {
|
|
8085
|
+
"type": "string"
|
|
8086
|
+
},
|
|
8087
|
+
"schemaVersion": {
|
|
8088
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
8089
|
+
"type": "string",
|
|
8090
|
+
"default": "2022.8.16"
|
|
8091
|
+
},
|
|
8092
|
+
"name": {
|
|
8093
|
+
"description": "entity name",
|
|
8094
|
+
"type": "string"
|
|
8095
|
+
},
|
|
8096
|
+
"isDefault": {
|
|
8097
|
+
"description": "Identifies that entity is defaultable",
|
|
8098
|
+
"type": "boolean",
|
|
8099
|
+
"default": false
|
|
8100
|
+
},
|
|
7362
8101
|
"formula": {
|
|
7363
8102
|
"description": "reduced chemical formula",
|
|
7364
8103
|
"type": "string"
|
|
@@ -8082,33 +8821,95 @@
|
|
|
8082
8821
|
}
|
|
8083
8822
|
}
|
|
8084
8823
|
},
|
|
8085
|
-
"_id": {
|
|
8086
|
-
"description": "entity identity",
|
|
8087
|
-
"type": "string"
|
|
8088
|
-
},
|
|
8089
|
-
"slug": {
|
|
8090
|
-
"description": "entity slug",
|
|
8091
|
-
"type": "string"
|
|
8092
|
-
},
|
|
8093
|
-
"systemName": {
|
|
8094
|
-
"type": "string"
|
|
8095
|
-
},
|
|
8096
|
-
"schemaVersion": {
|
|
8097
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
8098
|
-
"type": "string",
|
|
8099
|
-
"default": "2022.8.16"
|
|
8100
|
-
},
|
|
8101
|
-
"name": {
|
|
8102
|
-
"description": "entity name",
|
|
8103
|
-
"type": "string"
|
|
8104
|
-
},
|
|
8105
|
-
"isDefault": {
|
|
8106
|
-
"description": "Identifies that entity is defaultable",
|
|
8107
|
-
"type": "boolean",
|
|
8108
|
-
"default": false
|
|
8109
|
-
},
|
|
8110
8824
|
"metadata": {
|
|
8111
|
-
"type": "object"
|
|
8825
|
+
"type": "object",
|
|
8826
|
+
"default": {},
|
|
8827
|
+
"anyOf": [
|
|
8828
|
+
{
|
|
8829
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
8830
|
+
"title": "material metadata boundary conditions",
|
|
8831
|
+
"type": "object",
|
|
8832
|
+
"properties": {
|
|
8833
|
+
"boundaryConditions": {
|
|
8834
|
+
"type": "object",
|
|
8835
|
+
"required": [
|
|
8836
|
+
"type",
|
|
8837
|
+
"offset"
|
|
8838
|
+
],
|
|
8839
|
+
"properties": {
|
|
8840
|
+
"type": {
|
|
8841
|
+
"type": "string",
|
|
8842
|
+
"enum": [
|
|
8843
|
+
"pbc",
|
|
8844
|
+
"bc1",
|
|
8845
|
+
"bc2",
|
|
8846
|
+
"bc3"
|
|
8847
|
+
],
|
|
8848
|
+
"default": "pbc",
|
|
8849
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
8850
|
+
},
|
|
8851
|
+
"offset": {
|
|
8852
|
+
"type": "number"
|
|
8853
|
+
}
|
|
8854
|
+
}
|
|
8855
|
+
}
|
|
8856
|
+
},
|
|
8857
|
+
"additionalProperties": true
|
|
8858
|
+
},
|
|
8859
|
+
{
|
|
8860
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
8861
|
+
"title": "material metadata slab properties",
|
|
8862
|
+
"type": "object",
|
|
8863
|
+
"properties": {
|
|
8864
|
+
"isSlab": {
|
|
8865
|
+
"description": "Whether the material was created as a surface slab",
|
|
8866
|
+
"type": "boolean"
|
|
8867
|
+
},
|
|
8868
|
+
"h": {
|
|
8869
|
+
"description": "Miller index h used to generate the slab",
|
|
8870
|
+
"type": "number"
|
|
8871
|
+
},
|
|
8872
|
+
"k": {
|
|
8873
|
+
"description": "Miller index k used to generate the slab",
|
|
8874
|
+
"type": "number"
|
|
8875
|
+
},
|
|
8876
|
+
"l": {
|
|
8877
|
+
"description": "Miller index l used to generate the slab",
|
|
8878
|
+
"type": "number"
|
|
8879
|
+
},
|
|
8880
|
+
"thickness": {
|
|
8881
|
+
"description": "Slab thickness in number of layers",
|
|
8882
|
+
"type": "number"
|
|
8883
|
+
},
|
|
8884
|
+
"vacuumRatio": {
|
|
8885
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
8886
|
+
"type": "number"
|
|
8887
|
+
},
|
|
8888
|
+
"vx": {
|
|
8889
|
+
"description": "Termination vector component along a",
|
|
8890
|
+
"type": "number"
|
|
8891
|
+
},
|
|
8892
|
+
"vy": {
|
|
8893
|
+
"description": "Termination vector component along b",
|
|
8894
|
+
"type": "number"
|
|
8895
|
+
}
|
|
8896
|
+
},
|
|
8897
|
+
"additionalProperties": true
|
|
8898
|
+
},
|
|
8899
|
+
{
|
|
8900
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
8901
|
+
"title": "material metadata bulk properties",
|
|
8902
|
+
"type": "object",
|
|
8903
|
+
"properties": {
|
|
8904
|
+
"bulkId": {
|
|
8905
|
+
"description": "Source bulk material id used to generate the slab",
|
|
8906
|
+
"type": "string"
|
|
8907
|
+
}
|
|
8908
|
+
},
|
|
8909
|
+
"additionalProperties": true
|
|
8910
|
+
}
|
|
8911
|
+
],
|
|
8912
|
+
"additionalProperties": true
|
|
8112
8913
|
}
|
|
8113
8914
|
}
|
|
8114
8915
|
}
|