@mat3ra/esse 2026.5.18-2 → 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/html/index.html +2 -1
- 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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1933
|
+
},
|
|
1934
|
+
"thickness": {
|
|
1935
|
+
"description": "Slab thickness in number of layers",
|
|
1936
|
+
"type": "number"
|
|
1937
|
+
},
|
|
1938
|
+
"vacuumRatio": {
|
|
1939
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
1940
|
+
"type": "number"
|
|
1941
|
+
},
|
|
1942
|
+
"vx": {
|
|
1943
|
+
"description": "Termination vector component along a",
|
|
1944
|
+
"type": "number"
|
|
1945
|
+
},
|
|
1946
|
+
"vy": {
|
|
1947
|
+
"description": "Termination vector component along b",
|
|
1948
|
+
"type": "number"
|
|
1949
|
+
}
|
|
1950
|
+
},
|
|
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|
+
"additionalProperties": true
|
|
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|
+
},
|
|
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|
+
{
|
|
1954
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1955
|
+
"title": "material metadata bulk properties",
|
|
1956
|
+
"type": "object",
|
|
1957
|
+
"properties": {
|
|
1958
|
+
"bulkId": {
|
|
1959
|
+
"description": "Source bulk material id used to generate the slab",
|
|
1960
|
+
"type": "string"
|
|
1961
|
+
}
|
|
1962
|
+
},
|
|
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|
+
"additionalProperties": true
|
|
1964
|
+
}
|
|
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|
+
],
|
|
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|
+
"additionalProperties": true
|
|
1789
1967
|
}
|
|
1790
1968
|
}
|
|
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1969
|
}
|
|
@@ -2082,9 +2260,36 @@
|
|
|
2082
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|
"type": "object",
|
|
2083
2261
|
"required": [
|
|
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|
"basis",
|
|
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|
-
"lattice"
|
|
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|
+
"lattice",
|
|
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|
+
"metadata",
|
|
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|
+
"name"
|
|
2086
2266
|
],
|
|
2087
2267
|
"properties": {
|
|
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|
+
"_id": {
|
|
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|
+
"description": "entity identity",
|
|
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|
+
"type": "string"
|
|
2271
|
+
},
|
|
2272
|
+
"slug": {
|
|
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|
+
"description": "entity slug",
|
|
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|
+
"type": "string"
|
|
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|
+
},
|
|
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|
+
"systemName": {
|
|
2277
|
+
"type": "string"
|
|
2278
|
+
},
|
|
2279
|
+
"schemaVersion": {
|
|
2280
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
2281
|
+
"type": "string",
|
|
2282
|
+
"default": "2022.8.16"
|
|
2283
|
+
},
|
|
2284
|
+
"name": {
|
|
2285
|
+
"description": "entity name",
|
|
2286
|
+
"type": "string"
|
|
2287
|
+
},
|
|
2288
|
+
"isDefault": {
|
|
2289
|
+
"description": "Identifies that entity is defaultable",
|
|
2290
|
+
"type": "boolean",
|
|
2291
|
+
"default": false
|
|
2292
|
+
},
|
|
2088
2293
|
"formula": {
|
|
2089
2294
|
"description": "reduced chemical formula",
|
|
2090
2295
|
"type": "string"
|
|
@@ -2808,53 +3013,115 @@
|
|
|
2808
3013
|
}
|
|
2809
3014
|
}
|
|
2810
3015
|
},
|
|
2811
|
-
"_id": {
|
|
2812
|
-
"description": "entity identity",
|
|
2813
|
-
"type": "string"
|
|
2814
|
-
},
|
|
2815
|
-
"slug": {
|
|
2816
|
-
"description": "entity slug",
|
|
2817
|
-
"type": "string"
|
|
2818
|
-
},
|
|
2819
|
-
"systemName": {
|
|
2820
|
-
"type": "string"
|
|
2821
|
-
},
|
|
2822
|
-
"schemaVersion": {
|
|
2823
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
2824
|
-
"type": "string",
|
|
2825
|
-
"default": "2022.8.16"
|
|
2826
|
-
},
|
|
2827
|
-
"name": {
|
|
2828
|
-
"description": "entity name",
|
|
2829
|
-
"type": "string"
|
|
2830
|
-
},
|
|
2831
|
-
"isDefault": {
|
|
2832
|
-
"description": "Identifies that entity is defaultable",
|
|
2833
|
-
"type": "boolean",
|
|
2834
|
-
"default": false
|
|
2835
|
-
},
|
|
2836
3016
|
"metadata": {
|
|
2837
|
-
"type": "object"
|
|
2838
|
-
|
|
2839
|
-
|
|
2840
|
-
|
|
2841
|
-
|
|
2842
|
-
|
|
2843
|
-
|
|
2844
|
-
|
|
2845
|
-
|
|
2846
|
-
|
|
2847
|
-
|
|
2848
|
-
|
|
2849
|
-
|
|
2850
|
-
|
|
2851
|
-
|
|
2852
|
-
|
|
2853
|
-
|
|
2854
|
-
|
|
2855
|
-
|
|
2856
|
-
|
|
2857
|
-
|
|
3017
|
+
"type": "object",
|
|
3018
|
+
"default": {},
|
|
3019
|
+
"anyOf": [
|
|
3020
|
+
{
|
|
3021
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3022
|
+
"title": "material metadata boundary conditions",
|
|
3023
|
+
"type": "object",
|
|
3024
|
+
"properties": {
|
|
3025
|
+
"boundaryConditions": {
|
|
3026
|
+
"type": "object",
|
|
3027
|
+
"required": [
|
|
3028
|
+
"type",
|
|
3029
|
+
"offset"
|
|
3030
|
+
],
|
|
3031
|
+
"properties": {
|
|
3032
|
+
"type": {
|
|
3033
|
+
"type": "string",
|
|
3034
|
+
"enum": [
|
|
3035
|
+
"pbc",
|
|
3036
|
+
"bc1",
|
|
3037
|
+
"bc2",
|
|
3038
|
+
"bc3"
|
|
3039
|
+
],
|
|
3040
|
+
"default": "pbc",
|
|
3041
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
3042
|
+
},
|
|
3043
|
+
"offset": {
|
|
3044
|
+
"type": "number"
|
|
3045
|
+
}
|
|
3046
|
+
}
|
|
3047
|
+
}
|
|
3048
|
+
},
|
|
3049
|
+
"additionalProperties": true
|
|
3050
|
+
},
|
|
3051
|
+
{
|
|
3052
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3053
|
+
"title": "material metadata slab properties",
|
|
3054
|
+
"type": "object",
|
|
3055
|
+
"properties": {
|
|
3056
|
+
"isSlab": {
|
|
3057
|
+
"description": "Whether the material was created as a surface slab",
|
|
3058
|
+
"type": "boolean"
|
|
3059
|
+
},
|
|
3060
|
+
"h": {
|
|
3061
|
+
"description": "Miller index h used to generate the slab",
|
|
3062
|
+
"type": "number"
|
|
3063
|
+
},
|
|
3064
|
+
"k": {
|
|
3065
|
+
"description": "Miller index k used to generate the slab",
|
|
3066
|
+
"type": "number"
|
|
3067
|
+
},
|
|
3068
|
+
"l": {
|
|
3069
|
+
"description": "Miller index l used to generate the slab",
|
|
3070
|
+
"type": "number"
|
|
3071
|
+
},
|
|
3072
|
+
"thickness": {
|
|
3073
|
+
"description": "Slab thickness in number of layers",
|
|
3074
|
+
"type": "number"
|
|
3075
|
+
},
|
|
3076
|
+
"vacuumRatio": {
|
|
3077
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
3078
|
+
"type": "number"
|
|
3079
|
+
},
|
|
3080
|
+
"vx": {
|
|
3081
|
+
"description": "Termination vector component along a",
|
|
3082
|
+
"type": "number"
|
|
3083
|
+
},
|
|
3084
|
+
"vy": {
|
|
3085
|
+
"description": "Termination vector component along b",
|
|
3086
|
+
"type": "number"
|
|
3087
|
+
}
|
|
3088
|
+
},
|
|
3089
|
+
"additionalProperties": true
|
|
3090
|
+
},
|
|
3091
|
+
{
|
|
3092
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3093
|
+
"title": "material metadata bulk properties",
|
|
3094
|
+
"type": "object",
|
|
3095
|
+
"properties": {
|
|
3096
|
+
"bulkId": {
|
|
3097
|
+
"description": "Source bulk material id used to generate the slab",
|
|
3098
|
+
"type": "string"
|
|
3099
|
+
}
|
|
3100
|
+
},
|
|
3101
|
+
"additionalProperties": true
|
|
3102
|
+
}
|
|
3103
|
+
],
|
|
3104
|
+
"additionalProperties": true
|
|
3105
|
+
}
|
|
3106
|
+
}
|
|
3107
|
+
},
|
|
3108
|
+
"use_conventional_cell": {
|
|
3109
|
+
"type": "boolean",
|
|
3110
|
+
"description": "Use the conventional cell for the crystal structure",
|
|
3111
|
+
"default": true
|
|
3112
|
+
}
|
|
3113
|
+
}
|
|
3114
|
+
},
|
|
3115
|
+
{
|
|
3116
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3117
|
+
"title": "Vacuum Configuration Schema",
|
|
3118
|
+
"description": "A vacuum slab that breaks periodicity in a specified direction",
|
|
3119
|
+
"type": "object",
|
|
3120
|
+
"required": [
|
|
3121
|
+
"direction",
|
|
3122
|
+
"size",
|
|
3123
|
+
"crystal"
|
|
3124
|
+
],
|
|
2858
3125
|
"properties": {
|
|
2859
3126
|
"direction": {
|
|
2860
3127
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -2880,9 +3147,36 @@
|
|
|
2880
3147
|
"type": "object",
|
|
2881
3148
|
"required": [
|
|
2882
3149
|
"basis",
|
|
2883
|
-
"lattice"
|
|
3150
|
+
"lattice",
|
|
3151
|
+
"metadata",
|
|
3152
|
+
"name"
|
|
2884
3153
|
],
|
|
2885
3154
|
"properties": {
|
|
3155
|
+
"_id": {
|
|
3156
|
+
"description": "entity identity",
|
|
3157
|
+
"type": "string"
|
|
3158
|
+
},
|
|
3159
|
+
"slug": {
|
|
3160
|
+
"description": "entity slug",
|
|
3161
|
+
"type": "string"
|
|
3162
|
+
},
|
|
3163
|
+
"systemName": {
|
|
3164
|
+
"type": "string"
|
|
3165
|
+
},
|
|
3166
|
+
"schemaVersion": {
|
|
3167
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
3168
|
+
"type": "string",
|
|
3169
|
+
"default": "2022.8.16"
|
|
3170
|
+
},
|
|
3171
|
+
"name": {
|
|
3172
|
+
"description": "entity name",
|
|
3173
|
+
"type": "string"
|
|
3174
|
+
},
|
|
3175
|
+
"isDefault": {
|
|
3176
|
+
"description": "Identifies that entity is defaultable",
|
|
3177
|
+
"type": "boolean",
|
|
3178
|
+
"default": false
|
|
3179
|
+
},
|
|
2886
3180
|
"formula": {
|
|
2887
3181
|
"description": "reduced chemical formula",
|
|
2888
3182
|
"type": "string"
|
|
@@ -3606,33 +3900,95 @@
|
|
|
3606
3900
|
}
|
|
3607
3901
|
}
|
|
3608
3902
|
},
|
|
3609
|
-
"_id": {
|
|
3610
|
-
"description": "entity identity",
|
|
3611
|
-
"type": "string"
|
|
3612
|
-
},
|
|
3613
|
-
"slug": {
|
|
3614
|
-
"description": "entity slug",
|
|
3615
|
-
"type": "string"
|
|
3616
|
-
},
|
|
3617
|
-
"systemName": {
|
|
3618
|
-
"type": "string"
|
|
3619
|
-
},
|
|
3620
|
-
"schemaVersion": {
|
|
3621
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
3622
|
-
"type": "string",
|
|
3623
|
-
"default": "2022.8.16"
|
|
3624
|
-
},
|
|
3625
|
-
"name": {
|
|
3626
|
-
"description": "entity name",
|
|
3627
|
-
"type": "string"
|
|
3628
|
-
},
|
|
3629
|
-
"isDefault": {
|
|
3630
|
-
"description": "Identifies that entity is defaultable",
|
|
3631
|
-
"type": "boolean",
|
|
3632
|
-
"default": false
|
|
3633
|
-
},
|
|
3634
3903
|
"metadata": {
|
|
3635
|
-
"type": "object"
|
|
3904
|
+
"type": "object",
|
|
3905
|
+
"default": {},
|
|
3906
|
+
"anyOf": [
|
|
3907
|
+
{
|
|
3908
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3909
|
+
"title": "material metadata boundary conditions",
|
|
3910
|
+
"type": "object",
|
|
3911
|
+
"properties": {
|
|
3912
|
+
"boundaryConditions": {
|
|
3913
|
+
"type": "object",
|
|
3914
|
+
"required": [
|
|
3915
|
+
"type",
|
|
3916
|
+
"offset"
|
|
3917
|
+
],
|
|
3918
|
+
"properties": {
|
|
3919
|
+
"type": {
|
|
3920
|
+
"type": "string",
|
|
3921
|
+
"enum": [
|
|
3922
|
+
"pbc",
|
|
3923
|
+
"bc1",
|
|
3924
|
+
"bc2",
|
|
3925
|
+
"bc3"
|
|
3926
|
+
],
|
|
3927
|
+
"default": "pbc",
|
|
3928
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
3929
|
+
},
|
|
3930
|
+
"offset": {
|
|
3931
|
+
"type": "number"
|
|
3932
|
+
}
|
|
3933
|
+
}
|
|
3934
|
+
}
|
|
3935
|
+
},
|
|
3936
|
+
"additionalProperties": true
|
|
3937
|
+
},
|
|
3938
|
+
{
|
|
3939
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3940
|
+
"title": "material metadata slab properties",
|
|
3941
|
+
"type": "object",
|
|
3942
|
+
"properties": {
|
|
3943
|
+
"isSlab": {
|
|
3944
|
+
"description": "Whether the material was created as a surface slab",
|
|
3945
|
+
"type": "boolean"
|
|
3946
|
+
},
|
|
3947
|
+
"h": {
|
|
3948
|
+
"description": "Miller index h used to generate the slab",
|
|
3949
|
+
"type": "number"
|
|
3950
|
+
},
|
|
3951
|
+
"k": {
|
|
3952
|
+
"description": "Miller index k used to generate the slab",
|
|
3953
|
+
"type": "number"
|
|
3954
|
+
},
|
|
3955
|
+
"l": {
|
|
3956
|
+
"description": "Miller index l used to generate the slab",
|
|
3957
|
+
"type": "number"
|
|
3958
|
+
},
|
|
3959
|
+
"thickness": {
|
|
3960
|
+
"description": "Slab thickness in number of layers",
|
|
3961
|
+
"type": "number"
|
|
3962
|
+
},
|
|
3963
|
+
"vacuumRatio": {
|
|
3964
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
3965
|
+
"type": "number"
|
|
3966
|
+
},
|
|
3967
|
+
"vx": {
|
|
3968
|
+
"description": "Termination vector component along a",
|
|
3969
|
+
"type": "number"
|
|
3970
|
+
},
|
|
3971
|
+
"vy": {
|
|
3972
|
+
"description": "Termination vector component along b",
|
|
3973
|
+
"type": "number"
|
|
3974
|
+
}
|
|
3975
|
+
},
|
|
3976
|
+
"additionalProperties": true
|
|
3977
|
+
},
|
|
3978
|
+
{
|
|
3979
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3980
|
+
"title": "material metadata bulk properties",
|
|
3981
|
+
"type": "object",
|
|
3982
|
+
"properties": {
|
|
3983
|
+
"bulkId": {
|
|
3984
|
+
"description": "Source bulk material id used to generate the slab",
|
|
3985
|
+
"type": "string"
|
|
3986
|
+
}
|
|
3987
|
+
},
|
|
3988
|
+
"additionalProperties": true
|
|
3989
|
+
}
|
|
3990
|
+
],
|
|
3991
|
+
"additionalProperties": true
|
|
3636
3992
|
}
|
|
3637
3993
|
}
|
|
3638
3994
|
}
|
|
@@ -3888,9 +4244,36 @@
|
|
|
3888
4244
|
"type": "object",
|
|
3889
4245
|
"required": [
|
|
3890
4246
|
"basis",
|
|
3891
|
-
"lattice"
|
|
4247
|
+
"lattice",
|
|
4248
|
+
"metadata",
|
|
4249
|
+
"name"
|
|
3892
4250
|
],
|
|
3893
4251
|
"properties": {
|
|
4252
|
+
"_id": {
|
|
4253
|
+
"description": "entity identity",
|
|
4254
|
+
"type": "string"
|
|
4255
|
+
},
|
|
4256
|
+
"slug": {
|
|
4257
|
+
"description": "entity slug",
|
|
4258
|
+
"type": "string"
|
|
4259
|
+
},
|
|
4260
|
+
"systemName": {
|
|
4261
|
+
"type": "string"
|
|
4262
|
+
},
|
|
4263
|
+
"schemaVersion": {
|
|
4264
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
4265
|
+
"type": "string",
|
|
4266
|
+
"default": "2022.8.16"
|
|
4267
|
+
},
|
|
4268
|
+
"name": {
|
|
4269
|
+
"description": "entity name",
|
|
4270
|
+
"type": "string"
|
|
4271
|
+
},
|
|
4272
|
+
"isDefault": {
|
|
4273
|
+
"description": "Identifies that entity is defaultable",
|
|
4274
|
+
"type": "boolean",
|
|
4275
|
+
"default": false
|
|
4276
|
+
},
|
|
3894
4277
|
"formula": {
|
|
3895
4278
|
"description": "reduced chemical formula",
|
|
3896
4279
|
"type": "string"
|
|
@@ -4614,33 +4997,95 @@
|
|
|
4614
4997
|
}
|
|
4615
4998
|
}
|
|
4616
4999
|
},
|
|
4617
|
-
"_id": {
|
|
4618
|
-
"description": "entity identity",
|
|
4619
|
-
"type": "string"
|
|
4620
|
-
},
|
|
4621
|
-
"slug": {
|
|
4622
|
-
"description": "entity slug",
|
|
4623
|
-
"type": "string"
|
|
4624
|
-
},
|
|
4625
|
-
"systemName": {
|
|
4626
|
-
"type": "string"
|
|
4627
|
-
},
|
|
4628
|
-
"schemaVersion": {
|
|
4629
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
4630
|
-
"type": "string",
|
|
4631
|
-
"default": "2022.8.16"
|
|
4632
|
-
},
|
|
4633
|
-
"name": {
|
|
4634
|
-
"description": "entity name",
|
|
4635
|
-
"type": "string"
|
|
4636
|
-
},
|
|
4637
|
-
"isDefault": {
|
|
4638
|
-
"description": "Identifies that entity is defaultable",
|
|
4639
|
-
"type": "boolean",
|
|
4640
|
-
"default": false
|
|
4641
|
-
},
|
|
4642
5000
|
"metadata": {
|
|
4643
|
-
"type": "object"
|
|
5001
|
+
"type": "object",
|
|
5002
|
+
"default": {},
|
|
5003
|
+
"anyOf": [
|
|
5004
|
+
{
|
|
5005
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5006
|
+
"title": "material metadata boundary conditions",
|
|
5007
|
+
"type": "object",
|
|
5008
|
+
"properties": {
|
|
5009
|
+
"boundaryConditions": {
|
|
5010
|
+
"type": "object",
|
|
5011
|
+
"required": [
|
|
5012
|
+
"type",
|
|
5013
|
+
"offset"
|
|
5014
|
+
],
|
|
5015
|
+
"properties": {
|
|
5016
|
+
"type": {
|
|
5017
|
+
"type": "string",
|
|
5018
|
+
"enum": [
|
|
5019
|
+
"pbc",
|
|
5020
|
+
"bc1",
|
|
5021
|
+
"bc2",
|
|
5022
|
+
"bc3"
|
|
5023
|
+
],
|
|
5024
|
+
"default": "pbc",
|
|
5025
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
5026
|
+
},
|
|
5027
|
+
"offset": {
|
|
5028
|
+
"type": "number"
|
|
5029
|
+
}
|
|
5030
|
+
}
|
|
5031
|
+
}
|
|
5032
|
+
},
|
|
5033
|
+
"additionalProperties": true
|
|
5034
|
+
},
|
|
5035
|
+
{
|
|
5036
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5037
|
+
"title": "material metadata slab properties",
|
|
5038
|
+
"type": "object",
|
|
5039
|
+
"properties": {
|
|
5040
|
+
"isSlab": {
|
|
5041
|
+
"description": "Whether the material was created as a surface slab",
|
|
5042
|
+
"type": "boolean"
|
|
5043
|
+
},
|
|
5044
|
+
"h": {
|
|
5045
|
+
"description": "Miller index h used to generate the slab",
|
|
5046
|
+
"type": "number"
|
|
5047
|
+
},
|
|
5048
|
+
"k": {
|
|
5049
|
+
"description": "Miller index k used to generate the slab",
|
|
5050
|
+
"type": "number"
|
|
5051
|
+
},
|
|
5052
|
+
"l": {
|
|
5053
|
+
"description": "Miller index l used to generate the slab",
|
|
5054
|
+
"type": "number"
|
|
5055
|
+
},
|
|
5056
|
+
"thickness": {
|
|
5057
|
+
"description": "Slab thickness in number of layers",
|
|
5058
|
+
"type": "number"
|
|
5059
|
+
},
|
|
5060
|
+
"vacuumRatio": {
|
|
5061
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
5062
|
+
"type": "number"
|
|
5063
|
+
},
|
|
5064
|
+
"vx": {
|
|
5065
|
+
"description": "Termination vector component along a",
|
|
5066
|
+
"type": "number"
|
|
5067
|
+
},
|
|
5068
|
+
"vy": {
|
|
5069
|
+
"description": "Termination vector component along b",
|
|
5070
|
+
"type": "number"
|
|
5071
|
+
}
|
|
5072
|
+
},
|
|
5073
|
+
"additionalProperties": true
|
|
5074
|
+
},
|
|
5075
|
+
{
|
|
5076
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5077
|
+
"title": "material metadata bulk properties",
|
|
5078
|
+
"type": "object",
|
|
5079
|
+
"properties": {
|
|
5080
|
+
"bulkId": {
|
|
5081
|
+
"description": "Source bulk material id used to generate the slab",
|
|
5082
|
+
"type": "string"
|
|
5083
|
+
}
|
|
5084
|
+
},
|
|
5085
|
+
"additionalProperties": true
|
|
5086
|
+
}
|
|
5087
|
+
],
|
|
5088
|
+
"additionalProperties": true
|
|
4644
5089
|
}
|
|
4645
5090
|
}
|
|
4646
5091
|
},
|
|
@@ -4686,16 +5131,43 @@
|
|
|
4686
5131
|
"type": "object",
|
|
4687
5132
|
"required": [
|
|
4688
5133
|
"basis",
|
|
4689
|
-
"lattice"
|
|
5134
|
+
"lattice",
|
|
5135
|
+
"metadata",
|
|
5136
|
+
"name"
|
|
4690
5137
|
],
|
|
4691
5138
|
"properties": {
|
|
4692
|
-
"
|
|
4693
|
-
"description": "
|
|
5139
|
+
"_id": {
|
|
5140
|
+
"description": "entity identity",
|
|
4694
5141
|
"type": "string"
|
|
4695
5142
|
},
|
|
4696
|
-
"
|
|
4697
|
-
"description": "
|
|
4698
|
-
"type": "string"
|
|
5143
|
+
"slug": {
|
|
5144
|
+
"description": "entity slug",
|
|
5145
|
+
"type": "string"
|
|
5146
|
+
},
|
|
5147
|
+
"systemName": {
|
|
5148
|
+
"type": "string"
|
|
5149
|
+
},
|
|
5150
|
+
"schemaVersion": {
|
|
5151
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
5152
|
+
"type": "string",
|
|
5153
|
+
"default": "2022.8.16"
|
|
5154
|
+
},
|
|
5155
|
+
"name": {
|
|
5156
|
+
"description": "entity name",
|
|
5157
|
+
"type": "string"
|
|
5158
|
+
},
|
|
5159
|
+
"isDefault": {
|
|
5160
|
+
"description": "Identifies that entity is defaultable",
|
|
5161
|
+
"type": "boolean",
|
|
5162
|
+
"default": false
|
|
5163
|
+
},
|
|
5164
|
+
"formula": {
|
|
5165
|
+
"description": "reduced chemical formula",
|
|
5166
|
+
"type": "string"
|
|
5167
|
+
},
|
|
5168
|
+
"unitCellFormula": {
|
|
5169
|
+
"description": "chemical formula based on the number of atoms of each element in the supercell",
|
|
5170
|
+
"type": "string"
|
|
4699
5171
|
},
|
|
4700
5172
|
"basis": {
|
|
4701
5173
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -5412,33 +5884,95 @@
|
|
|
5412
5884
|
}
|
|
5413
5885
|
}
|
|
5414
5886
|
},
|
|
5415
|
-
"_id": {
|
|
5416
|
-
"description": "entity identity",
|
|
5417
|
-
"type": "string"
|
|
5418
|
-
},
|
|
5419
|
-
"slug": {
|
|
5420
|
-
"description": "entity slug",
|
|
5421
|
-
"type": "string"
|
|
5422
|
-
},
|
|
5423
|
-
"systemName": {
|
|
5424
|
-
"type": "string"
|
|
5425
|
-
},
|
|
5426
|
-
"schemaVersion": {
|
|
5427
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
5428
|
-
"type": "string",
|
|
5429
|
-
"default": "2022.8.16"
|
|
5430
|
-
},
|
|
5431
|
-
"name": {
|
|
5432
|
-
"description": "entity name",
|
|
5433
|
-
"type": "string"
|
|
5434
|
-
},
|
|
5435
|
-
"isDefault": {
|
|
5436
|
-
"description": "Identifies that entity is defaultable",
|
|
5437
|
-
"type": "boolean",
|
|
5438
|
-
"default": false
|
|
5439
|
-
},
|
|
5440
5887
|
"metadata": {
|
|
5441
|
-
"type": "object"
|
|
5888
|
+
"type": "object",
|
|
5889
|
+
"default": {},
|
|
5890
|
+
"anyOf": [
|
|
5891
|
+
{
|
|
5892
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5893
|
+
"title": "material metadata boundary conditions",
|
|
5894
|
+
"type": "object",
|
|
5895
|
+
"properties": {
|
|
5896
|
+
"boundaryConditions": {
|
|
5897
|
+
"type": "object",
|
|
5898
|
+
"required": [
|
|
5899
|
+
"type",
|
|
5900
|
+
"offset"
|
|
5901
|
+
],
|
|
5902
|
+
"properties": {
|
|
5903
|
+
"type": {
|
|
5904
|
+
"type": "string",
|
|
5905
|
+
"enum": [
|
|
5906
|
+
"pbc",
|
|
5907
|
+
"bc1",
|
|
5908
|
+
"bc2",
|
|
5909
|
+
"bc3"
|
|
5910
|
+
],
|
|
5911
|
+
"default": "pbc",
|
|
5912
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
5913
|
+
},
|
|
5914
|
+
"offset": {
|
|
5915
|
+
"type": "number"
|
|
5916
|
+
}
|
|
5917
|
+
}
|
|
5918
|
+
}
|
|
5919
|
+
},
|
|
5920
|
+
"additionalProperties": true
|
|
5921
|
+
},
|
|
5922
|
+
{
|
|
5923
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5924
|
+
"title": "material metadata slab properties",
|
|
5925
|
+
"type": "object",
|
|
5926
|
+
"properties": {
|
|
5927
|
+
"isSlab": {
|
|
5928
|
+
"description": "Whether the material was created as a surface slab",
|
|
5929
|
+
"type": "boolean"
|
|
5930
|
+
},
|
|
5931
|
+
"h": {
|
|
5932
|
+
"description": "Miller index h used to generate the slab",
|
|
5933
|
+
"type": "number"
|
|
5934
|
+
},
|
|
5935
|
+
"k": {
|
|
5936
|
+
"description": "Miller index k used to generate the slab",
|
|
5937
|
+
"type": "number"
|
|
5938
|
+
},
|
|
5939
|
+
"l": {
|
|
5940
|
+
"description": "Miller index l used to generate the slab",
|
|
5941
|
+
"type": "number"
|
|
5942
|
+
},
|
|
5943
|
+
"thickness": {
|
|
5944
|
+
"description": "Slab thickness in number of layers",
|
|
5945
|
+
"type": "number"
|
|
5946
|
+
},
|
|
5947
|
+
"vacuumRatio": {
|
|
5948
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
5949
|
+
"type": "number"
|
|
5950
|
+
},
|
|
5951
|
+
"vx": {
|
|
5952
|
+
"description": "Termination vector component along a",
|
|
5953
|
+
"type": "number"
|
|
5954
|
+
},
|
|
5955
|
+
"vy": {
|
|
5956
|
+
"description": "Termination vector component along b",
|
|
5957
|
+
"type": "number"
|
|
5958
|
+
}
|
|
5959
|
+
},
|
|
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|
+
"additionalProperties": true
|
|
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|
+
},
|
|
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|
+
{
|
|
5963
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5964
|
+
"title": "material metadata bulk properties",
|
|
5965
|
+
"type": "object",
|
|
5966
|
+
"properties": {
|
|
5967
|
+
"bulkId": {
|
|
5968
|
+
"description": "Source bulk material id used to generate the slab",
|
|
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|
+
"type": "string"
|
|
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|
+
}
|
|
5971
|
+
},
|
|
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|
+
"additionalProperties": true
|
|
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|
+
}
|
|
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|
+
],
|
|
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|
+
"additionalProperties": true
|
|
5442
5976
|
}
|
|
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5977
|
}
|
|
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|
}
|
|
@@ -5735,9 +6269,36 @@
|
|
|
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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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|
+
"metadata",
|
|
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|
+
"name"
|
|
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|
],
|
|
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6276
|
"properties": {
|
|
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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",
|
|
6283
|
+
"type": "string"
|
|
6284
|
+
},
|
|
6285
|
+
"systemName": {
|
|
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|
+
"type": "string"
|
|
6287
|
+
},
|
|
6288
|
+
"schemaVersion": {
|
|
6289
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
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|
+
"type": "string",
|
|
6291
|
+
"default": "2022.8.16"
|
|
6292
|
+
},
|
|
6293
|
+
"name": {
|
|
6294
|
+
"description": "entity name",
|
|
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|
+
"type": "string"
|
|
6296
|
+
},
|
|
6297
|
+
"isDefault": {
|
|
6298
|
+
"description": "Identifies that entity is defaultable",
|
|
6299
|
+
"type": "boolean",
|
|
6300
|
+
"default": false
|
|
6301
|
+
},
|
|
5741
6302
|
"formula": {
|
|
5742
6303
|
"description": "reduced chemical formula",
|
|
5743
6304
|
"type": "string"
|
|
@@ -6461,33 +7022,95 @@
|
|
|
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|
}
|
|
6462
7023
|
}
|
|
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|
},
|
|
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|
-
"_id": {
|
|
6465
|
-
"description": "entity identity",
|
|
6466
|
-
"type": "string"
|
|
6467
|
-
},
|
|
6468
|
-
"slug": {
|
|
6469
|
-
"description": "entity slug",
|
|
6470
|
-
"type": "string"
|
|
6471
|
-
},
|
|
6472
|
-
"systemName": {
|
|
6473
|
-
"type": "string"
|
|
6474
|
-
},
|
|
6475
|
-
"schemaVersion": {
|
|
6476
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
6477
|
-
"type": "string",
|
|
6478
|
-
"default": "2022.8.16"
|
|
6479
|
-
},
|
|
6480
|
-
"name": {
|
|
6481
|
-
"description": "entity name",
|
|
6482
|
-
"type": "string"
|
|
6483
|
-
},
|
|
6484
|
-
"isDefault": {
|
|
6485
|
-
"description": "Identifies that entity is defaultable",
|
|
6486
|
-
"type": "boolean",
|
|
6487
|
-
"default": false
|
|
6488
|
-
},
|
|
6489
7025
|
"metadata": {
|
|
6490
|
-
"type": "object"
|
|
7026
|
+
"type": "object",
|
|
7027
|
+
"default": {},
|
|
7028
|
+
"anyOf": [
|
|
7029
|
+
{
|
|
7030
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7031
|
+
"title": "material metadata boundary conditions",
|
|
7032
|
+
"type": "object",
|
|
7033
|
+
"properties": {
|
|
7034
|
+
"boundaryConditions": {
|
|
7035
|
+
"type": "object",
|
|
7036
|
+
"required": [
|
|
7037
|
+
"type",
|
|
7038
|
+
"offset"
|
|
7039
|
+
],
|
|
7040
|
+
"properties": {
|
|
7041
|
+
"type": {
|
|
7042
|
+
"type": "string",
|
|
7043
|
+
"enum": [
|
|
7044
|
+
"pbc",
|
|
7045
|
+
"bc1",
|
|
7046
|
+
"bc2",
|
|
7047
|
+
"bc3"
|
|
7048
|
+
],
|
|
7049
|
+
"default": "pbc",
|
|
7050
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
7051
|
+
},
|
|
7052
|
+
"offset": {
|
|
7053
|
+
"type": "number"
|
|
7054
|
+
}
|
|
7055
|
+
}
|
|
7056
|
+
}
|
|
7057
|
+
},
|
|
7058
|
+
"additionalProperties": true
|
|
7059
|
+
},
|
|
7060
|
+
{
|
|
7061
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7062
|
+
"title": "material metadata slab properties",
|
|
7063
|
+
"type": "object",
|
|
7064
|
+
"properties": {
|
|
7065
|
+
"isSlab": {
|
|
7066
|
+
"description": "Whether the material was created as a surface slab",
|
|
7067
|
+
"type": "boolean"
|
|
7068
|
+
},
|
|
7069
|
+
"h": {
|
|
7070
|
+
"description": "Miller index h used to generate the slab",
|
|
7071
|
+
"type": "number"
|
|
7072
|
+
},
|
|
7073
|
+
"k": {
|
|
7074
|
+
"description": "Miller index k used to generate the slab",
|
|
7075
|
+
"type": "number"
|
|
7076
|
+
},
|
|
7077
|
+
"l": {
|
|
7078
|
+
"description": "Miller index l used to generate the slab",
|
|
7079
|
+
"type": "number"
|
|
7080
|
+
},
|
|
7081
|
+
"thickness": {
|
|
7082
|
+
"description": "Slab thickness in number of layers",
|
|
7083
|
+
"type": "number"
|
|
7084
|
+
},
|
|
7085
|
+
"vacuumRatio": {
|
|
7086
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
7087
|
+
"type": "number"
|
|
7088
|
+
},
|
|
7089
|
+
"vx": {
|
|
7090
|
+
"description": "Termination vector component along a",
|
|
7091
|
+
"type": "number"
|
|
7092
|
+
},
|
|
7093
|
+
"vy": {
|
|
7094
|
+
"description": "Termination vector component along b",
|
|
7095
|
+
"type": "number"
|
|
7096
|
+
}
|
|
7097
|
+
},
|
|
7098
|
+
"additionalProperties": true
|
|
7099
|
+
},
|
|
7100
|
+
{
|
|
7101
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7102
|
+
"title": "material metadata bulk properties",
|
|
7103
|
+
"type": "object",
|
|
7104
|
+
"properties": {
|
|
7105
|
+
"bulkId": {
|
|
7106
|
+
"description": "Source bulk material id used to generate the slab",
|
|
7107
|
+
"type": "string"
|
|
7108
|
+
}
|
|
7109
|
+
},
|
|
7110
|
+
"additionalProperties": true
|
|
7111
|
+
}
|
|
7112
|
+
],
|
|
7113
|
+
"additionalProperties": true
|
|
6491
7114
|
}
|
|
6492
7115
|
}
|
|
6493
7116
|
},
|
|
@@ -6533,9 +7156,36 @@
|
|
|
6533
7156
|
"type": "object",
|
|
6534
7157
|
"required": [
|
|
6535
7158
|
"basis",
|
|
6536
|
-
"lattice"
|
|
7159
|
+
"lattice",
|
|
7160
|
+
"metadata",
|
|
7161
|
+
"name"
|
|
6537
7162
|
],
|
|
6538
7163
|
"properties": {
|
|
7164
|
+
"_id": {
|
|
7165
|
+
"description": "entity identity",
|
|
7166
|
+
"type": "string"
|
|
7167
|
+
},
|
|
7168
|
+
"slug": {
|
|
7169
|
+
"description": "entity slug",
|
|
7170
|
+
"type": "string"
|
|
7171
|
+
},
|
|
7172
|
+
"systemName": {
|
|
7173
|
+
"type": "string"
|
|
7174
|
+
},
|
|
7175
|
+
"schemaVersion": {
|
|
7176
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
7177
|
+
"type": "string",
|
|
7178
|
+
"default": "2022.8.16"
|
|
7179
|
+
},
|
|
7180
|
+
"name": {
|
|
7181
|
+
"description": "entity name",
|
|
7182
|
+
"type": "string"
|
|
7183
|
+
},
|
|
7184
|
+
"isDefault": {
|
|
7185
|
+
"description": "Identifies that entity is defaultable",
|
|
7186
|
+
"type": "boolean",
|
|
7187
|
+
"default": false
|
|
7188
|
+
},
|
|
6539
7189
|
"formula": {
|
|
6540
7190
|
"description": "reduced chemical formula",
|
|
6541
7191
|
"type": "string"
|
|
@@ -7259,33 +7909,95 @@
|
|
|
7259
7909
|
}
|
|
7260
7910
|
}
|
|
7261
7911
|
},
|
|
7262
|
-
"_id": {
|
|
7263
|
-
"description": "entity identity",
|
|
7264
|
-
"type": "string"
|
|
7265
|
-
},
|
|
7266
|
-
"slug": {
|
|
7267
|
-
"description": "entity slug",
|
|
7268
|
-
"type": "string"
|
|
7269
|
-
},
|
|
7270
|
-
"systemName": {
|
|
7271
|
-
"type": "string"
|
|
7272
|
-
},
|
|
7273
|
-
"schemaVersion": {
|
|
7274
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
7275
|
-
"type": "string",
|
|
7276
|
-
"default": "2022.8.16"
|
|
7277
|
-
},
|
|
7278
|
-
"name": {
|
|
7279
|
-
"description": "entity name",
|
|
7280
|
-
"type": "string"
|
|
7281
|
-
},
|
|
7282
|
-
"isDefault": {
|
|
7283
|
-
"description": "Identifies that entity is defaultable",
|
|
7284
|
-
"type": "boolean",
|
|
7285
|
-
"default": false
|
|
7286
|
-
},
|
|
7287
7912
|
"metadata": {
|
|
7288
|
-
"type": "object"
|
|
7913
|
+
"type": "object",
|
|
7914
|
+
"default": {},
|
|
7915
|
+
"anyOf": [
|
|
7916
|
+
{
|
|
7917
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7918
|
+
"title": "material metadata boundary conditions",
|
|
7919
|
+
"type": "object",
|
|
7920
|
+
"properties": {
|
|
7921
|
+
"boundaryConditions": {
|
|
7922
|
+
"type": "object",
|
|
7923
|
+
"required": [
|
|
7924
|
+
"type",
|
|
7925
|
+
"offset"
|
|
7926
|
+
],
|
|
7927
|
+
"properties": {
|
|
7928
|
+
"type": {
|
|
7929
|
+
"type": "string",
|
|
7930
|
+
"enum": [
|
|
7931
|
+
"pbc",
|
|
7932
|
+
"bc1",
|
|
7933
|
+
"bc2",
|
|
7934
|
+
"bc3"
|
|
7935
|
+
],
|
|
7936
|
+
"default": "pbc",
|
|
7937
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
7938
|
+
},
|
|
7939
|
+
"offset": {
|
|
7940
|
+
"type": "number"
|
|
7941
|
+
}
|
|
7942
|
+
}
|
|
7943
|
+
}
|
|
7944
|
+
},
|
|
7945
|
+
"additionalProperties": true
|
|
7946
|
+
},
|
|
7947
|
+
{
|
|
7948
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7949
|
+
"title": "material metadata slab properties",
|
|
7950
|
+
"type": "object",
|
|
7951
|
+
"properties": {
|
|
7952
|
+
"isSlab": {
|
|
7953
|
+
"description": "Whether the material was created as a surface slab",
|
|
7954
|
+
"type": "boolean"
|
|
7955
|
+
},
|
|
7956
|
+
"h": {
|
|
7957
|
+
"description": "Miller index h used to generate the slab",
|
|
7958
|
+
"type": "number"
|
|
7959
|
+
},
|
|
7960
|
+
"k": {
|
|
7961
|
+
"description": "Miller index k used to generate the slab",
|
|
7962
|
+
"type": "number"
|
|
7963
|
+
},
|
|
7964
|
+
"l": {
|
|
7965
|
+
"description": "Miller index l used to generate the slab",
|
|
7966
|
+
"type": "number"
|
|
7967
|
+
},
|
|
7968
|
+
"thickness": {
|
|
7969
|
+
"description": "Slab thickness in number of layers",
|
|
7970
|
+
"type": "number"
|
|
7971
|
+
},
|
|
7972
|
+
"vacuumRatio": {
|
|
7973
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
7974
|
+
"type": "number"
|
|
7975
|
+
},
|
|
7976
|
+
"vx": {
|
|
7977
|
+
"description": "Termination vector component along a",
|
|
7978
|
+
"type": "number"
|
|
7979
|
+
},
|
|
7980
|
+
"vy": {
|
|
7981
|
+
"description": "Termination vector component along b",
|
|
7982
|
+
"type": "number"
|
|
7983
|
+
}
|
|
7984
|
+
},
|
|
7985
|
+
"additionalProperties": true
|
|
7986
|
+
},
|
|
7987
|
+
{
|
|
7988
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
7989
|
+
"title": "material metadata bulk properties",
|
|
7990
|
+
"type": "object",
|
|
7991
|
+
"properties": {
|
|
7992
|
+
"bulkId": {
|
|
7993
|
+
"description": "Source bulk material id used to generate the slab",
|
|
7994
|
+
"type": "string"
|
|
7995
|
+
}
|
|
7996
|
+
},
|
|
7997
|
+
"additionalProperties": true
|
|
7998
|
+
}
|
|
7999
|
+
],
|
|
8000
|
+
"additionalProperties": true
|
|
7289
8001
|
}
|
|
7290
8002
|
}
|
|
7291
8003
|
}
|
|
@@ -7368,9 +8080,36 @@
|
|
|
7368
8080
|
"type": "object",
|
|
7369
8081
|
"required": [
|
|
7370
8082
|
"basis",
|
|
7371
|
-
"lattice"
|
|
8083
|
+
"lattice",
|
|
8084
|
+
"metadata",
|
|
8085
|
+
"name"
|
|
7372
8086
|
],
|
|
7373
8087
|
"properties": {
|
|
8088
|
+
"_id": {
|
|
8089
|
+
"description": "entity identity",
|
|
8090
|
+
"type": "string"
|
|
8091
|
+
},
|
|
8092
|
+
"slug": {
|
|
8093
|
+
"description": "entity slug",
|
|
8094
|
+
"type": "string"
|
|
8095
|
+
},
|
|
8096
|
+
"systemName": {
|
|
8097
|
+
"type": "string"
|
|
8098
|
+
},
|
|
8099
|
+
"schemaVersion": {
|
|
8100
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
8101
|
+
"type": "string",
|
|
8102
|
+
"default": "2022.8.16"
|
|
8103
|
+
},
|
|
8104
|
+
"name": {
|
|
8105
|
+
"description": "entity name",
|
|
8106
|
+
"type": "string"
|
|
8107
|
+
},
|
|
8108
|
+
"isDefault": {
|
|
8109
|
+
"description": "Identifies that entity is defaultable",
|
|
8110
|
+
"type": "boolean",
|
|
8111
|
+
"default": false
|
|
8112
|
+
},
|
|
7374
8113
|
"formula": {
|
|
7375
8114
|
"description": "reduced chemical formula",
|
|
7376
8115
|
"type": "string"
|
|
@@ -8094,33 +8833,95 @@
|
|
|
8094
8833
|
}
|
|
8095
8834
|
}
|
|
8096
8835
|
},
|
|
8097
|
-
"_id": {
|
|
8098
|
-
"description": "entity identity",
|
|
8099
|
-
"type": "string"
|
|
8100
|
-
},
|
|
8101
|
-
"slug": {
|
|
8102
|
-
"description": "entity slug",
|
|
8103
|
-
"type": "string"
|
|
8104
|
-
},
|
|
8105
|
-
"systemName": {
|
|
8106
|
-
"type": "string"
|
|
8107
|
-
},
|
|
8108
|
-
"schemaVersion": {
|
|
8109
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
8110
|
-
"type": "string",
|
|
8111
|
-
"default": "2022.8.16"
|
|
8112
|
-
},
|
|
8113
|
-
"name": {
|
|
8114
|
-
"description": "entity name",
|
|
8115
|
-
"type": "string"
|
|
8116
|
-
},
|
|
8117
|
-
"isDefault": {
|
|
8118
|
-
"description": "Identifies that entity is defaultable",
|
|
8119
|
-
"type": "boolean",
|
|
8120
|
-
"default": false
|
|
8121
|
-
},
|
|
8122
8836
|
"metadata": {
|
|
8123
|
-
"type": "object"
|
|
8837
|
+
"type": "object",
|
|
8838
|
+
"default": {},
|
|
8839
|
+
"anyOf": [
|
|
8840
|
+
{
|
|
8841
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
8842
|
+
"title": "material metadata boundary conditions",
|
|
8843
|
+
"type": "object",
|
|
8844
|
+
"properties": {
|
|
8845
|
+
"boundaryConditions": {
|
|
8846
|
+
"type": "object",
|
|
8847
|
+
"required": [
|
|
8848
|
+
"type",
|
|
8849
|
+
"offset"
|
|
8850
|
+
],
|
|
8851
|
+
"properties": {
|
|
8852
|
+
"type": {
|
|
8853
|
+
"type": "string",
|
|
8854
|
+
"enum": [
|
|
8855
|
+
"pbc",
|
|
8856
|
+
"bc1",
|
|
8857
|
+
"bc2",
|
|
8858
|
+
"bc3"
|
|
8859
|
+
],
|
|
8860
|
+
"default": "pbc",
|
|
8861
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
8862
|
+
},
|
|
8863
|
+
"offset": {
|
|
8864
|
+
"type": "number"
|
|
8865
|
+
}
|
|
8866
|
+
}
|
|
8867
|
+
}
|
|
8868
|
+
},
|
|
8869
|
+
"additionalProperties": true
|
|
8870
|
+
},
|
|
8871
|
+
{
|
|
8872
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
8873
|
+
"title": "material metadata slab properties",
|
|
8874
|
+
"type": "object",
|
|
8875
|
+
"properties": {
|
|
8876
|
+
"isSlab": {
|
|
8877
|
+
"description": "Whether the material was created as a surface slab",
|
|
8878
|
+
"type": "boolean"
|
|
8879
|
+
},
|
|
8880
|
+
"h": {
|
|
8881
|
+
"description": "Miller index h used to generate the slab",
|
|
8882
|
+
"type": "number"
|
|
8883
|
+
},
|
|
8884
|
+
"k": {
|
|
8885
|
+
"description": "Miller index k used to generate the slab",
|
|
8886
|
+
"type": "number"
|
|
8887
|
+
},
|
|
8888
|
+
"l": {
|
|
8889
|
+
"description": "Miller index l used to generate the slab",
|
|
8890
|
+
"type": "number"
|
|
8891
|
+
},
|
|
8892
|
+
"thickness": {
|
|
8893
|
+
"description": "Slab thickness in number of layers",
|
|
8894
|
+
"type": "number"
|
|
8895
|
+
},
|
|
8896
|
+
"vacuumRatio": {
|
|
8897
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
8898
|
+
"type": "number"
|
|
8899
|
+
},
|
|
8900
|
+
"vx": {
|
|
8901
|
+
"description": "Termination vector component along a",
|
|
8902
|
+
"type": "number"
|
|
8903
|
+
},
|
|
8904
|
+
"vy": {
|
|
8905
|
+
"description": "Termination vector component along b",
|
|
8906
|
+
"type": "number"
|
|
8907
|
+
}
|
|
8908
|
+
},
|
|
8909
|
+
"additionalProperties": true
|
|
8910
|
+
},
|
|
8911
|
+
{
|
|
8912
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
8913
|
+
"title": "material metadata bulk properties",
|
|
8914
|
+
"type": "object",
|
|
8915
|
+
"properties": {
|
|
8916
|
+
"bulkId": {
|
|
8917
|
+
"description": "Source bulk material id used to generate the slab",
|
|
8918
|
+
"type": "string"
|
|
8919
|
+
}
|
|
8920
|
+
},
|
|
8921
|
+
"additionalProperties": true
|
|
8922
|
+
}
|
|
8923
|
+
],
|
|
8924
|
+
"additionalProperties": true
|
|
8124
8925
|
}
|
|
8125
8926
|
}
|
|
8126
8927
|
}
|