@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.
Files changed (382) hide show
  1. package/dist/js/esse/JSONSchemasGenerator.d.ts +2 -1
  2. package/dist/js/esse/JSONSchemasGenerator.js +1 -1
  3. package/dist/js/esse/JSONSchemasInterface.d.ts +1 -1
  4. package/dist/js/esse/JSONSchemasInterface.js +1 -1
  5. package/dist/js/esse/JSONSchemasInterfaceServer.js +3 -2
  6. package/dist/js/esse/schemaUtils.d.ts +1 -1
  7. package/dist/js/esse/schemaUtils.js +2 -1
  8. package/dist/js/esse/server/utils.d.ts +12 -0
  9. package/dist/js/esse/server/utils.js +68 -0
  10. package/dist/js/esse/utils.d.ts +0 -11
  11. package/dist/js/esse/utils.js +3 -60
  12. package/dist/js/example/job.json +38 -11
  13. package/dist/js/example/material.json +7 -1
  14. package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +35 -5
  15. package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +28 -4
  16. package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json +28 -4
  17. package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +35 -5
  18. package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json +42 -6
  19. package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json +42 -6
  20. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +14 -2
  21. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +14 -2
  22. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +14 -2
  23. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +7 -1
  24. package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json +21 -3
  25. package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json +14 -2
  26. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +14 -2
  27. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +14 -2
  28. package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json +28 -4
  29. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +7 -1
  30. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +7 -1
  31. package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json +7 -1
  32. package/dist/js/example/materials_category_components/entities/core/two_dimensional/vacuum.json +7 -1
  33. package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +7 -1
  34. package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +7 -1
  35. package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +28 -4
  36. package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +14 -2
  37. package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +14 -2
  38. package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json +7 -1
  39. package/dist/js/example/model.json +2 -1
  40. package/dist/js/example/software/application.json +1 -0
  41. package/dist/js/example/software/executable.json +3 -4
  42. package/dist/js/example/software/flavor.json +9 -2
  43. package/dist/js/example/software/template.json +5 -8
  44. package/dist/js/example/software_directory/modeling/espresso.json +2 -1
  45. package/dist/js/example/software_directory/modeling/nwchem.json +3 -1
  46. package/dist/js/example/software_directory/modeling/unit/execution.json +57 -15
  47. package/dist/js/example/software_directory/modeling/vasp.json +2 -1
  48. package/dist/js/example/software_directory/scripting/jupyter_lab.json +2 -1
  49. package/dist/js/example/software_directory/scripting/python.json +2 -1
  50. package/dist/js/example/software_directory/scripting/shell.json +2 -1
  51. package/dist/js/example/software_directory/scripting/unit/execution.json +57 -15
  52. package/dist/js/example/system/runtime_items.json +14 -0
  53. package/dist/js/example/workflow/subworkflow.json +32 -10
  54. package/dist/js/example/workflow/unit/assignment.json +5 -1
  55. package/dist/js/example/workflow/unit/condition.json +5 -1
  56. package/dist/js/example/workflow/unit/execution.json +29 -9
  57. package/dist/js/example/workflow/unit/io/api.json +1 -0
  58. package/dist/js/example/workflow/unit/io/db_collection.json +5 -0
  59. package/dist/js/example/workflow/unit/io/db_ids.json +6 -0
  60. package/dist/js/example/workflow/unit/io/object_storage.json +2 -1
  61. package/dist/js/example/workflow/unit/io.json +22 -2
  62. package/dist/js/example/workflow/unit/map.json +5 -1
  63. package/dist/js/example/workflow/unit/reduce.json +5 -1
  64. package/dist/js/example/workflow.json +38 -11
  65. package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +5 -0
  66. package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json +5 -0
  67. package/dist/js/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
  68. package/dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json +164 -6
  69. package/dist/js/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json +10 -0
  70. package/dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +17 -1
  71. package/dist/js/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
  72. package/dist/js/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
  73. package/dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json +14 -0
  74. package/dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
  75. package/dist/js/schema/context_providers_directory/points_grid_data_provider.json +23 -6
  76. package/dist/js/schema/context_providers_directory/points_path_data_provider.json +6 -2
  77. package/dist/js/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
  78. package/dist/js/schema/core/primitive/linked_list/named_node.json +2 -1
  79. package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +2 -1
  80. package/dist/js/schema/core/primitive/linked_list.json +4 -2
  81. package/dist/js/schema/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json +3 -0
  82. package/dist/js/schema/in_memory_entity/named.json +3 -0
  83. package/dist/js/schema/in_memory_entity/named_defaultable.json +3 -0
  84. package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +3 -0
  85. package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +3 -0
  86. package/dist/js/schema/job/base.json +133 -132
  87. package/dist/js/schema/job/compute.json +1 -1
  88. package/dist/js/schema/job/compute_property.json +182 -0
  89. package/dist/js/schema/job.json +3829 -4566
  90. package/dist/js/schema/material/material_properties.json +736 -0
  91. package/dist/js/schema/material/metadata/boundary_conditions.json +32 -0
  92. package/dist/js/schema/material/metadata/bulk_properties.json +13 -0
  93. package/dist/js/schema/material/metadata/slab_properties.json +41 -0
  94. package/dist/js/schema/material/metadata.json +101 -0
  95. package/dist/js/schema/material.json +117 -27
  96. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +1069 -268
  97. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +1069 -268
  98. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +464 -108
  99. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +1069 -268
  100. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +698 -164
  101. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +698 -164
  102. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +116 -27
  103. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +232 -54
  104. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +232 -54
  105. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +116 -27
  106. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +116 -27
  107. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +348 -81
  108. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +232 -54
  109. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +232 -54
  110. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +232 -54
  111. package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +233 -54
  112. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +116 -27
  113. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +116 -27
  114. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +116 -27
  115. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +116 -27
  116. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +116 -27
  117. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +116 -27
  118. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +116 -27
  119. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +116 -27
  120. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +116 -27
  121. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +116 -27
  122. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +116 -27
  123. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +116 -27
  124. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +116 -27
  125. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +116 -27
  126. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +116 -27
  127. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +348 -81
  128. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +117 -27
  129. package/dist/js/schema/method/categorized_method.json +4 -0
  130. package/dist/js/schema/method/unit_method.json +3 -0
  131. package/dist/js/schema/method.json +7 -1
  132. package/dist/js/schema/methods_directory/legacy/localorbital.json +7 -1
  133. package/dist/js/schema/methods_directory/legacy/pseudopotential.json +7 -1
  134. package/dist/js/schema/methods_directory/legacy/regression.json +4 -0
  135. package/dist/js/schema/methods_directory/legacy/unknown.json +7 -1
  136. package/dist/js/schema/methods_directory/mathematical/cg.json +2 -1
  137. package/dist/js/schema/methods_directory/mathematical/davidson.json +2 -1
  138. package/dist/js/schema/methods_directory/mathematical/regression.json +3 -2
  139. package/dist/js/schema/methods_directory/physical/ao/dunning.json +2 -1
  140. package/dist/js/schema/methods_directory/physical/ao/other.json +2 -1
  141. package/dist/js/schema/methods_directory/physical/ao/pople.json +2 -1
  142. package/dist/js/schema/methods_directory/physical/psp.json +2 -1
  143. package/dist/js/schema/methods_directory/physical/pw.json +2 -1
  144. package/dist/js/schema/methods_directory/physical/smearing.json +2 -1
  145. package/dist/js/schema/methods_directory/physical/tetrahedron.json +2 -1
  146. package/dist/js/schema/model/categorized_model.json +5 -0
  147. package/dist/js/schema/model/model_without_method.json +1 -0
  148. package/dist/js/schema/model.json +7 -2
  149. package/dist/js/schema/models_directory/double_hybrid.json +1 -0
  150. package/dist/js/schema/models_directory/gga.json +1 -0
  151. package/dist/js/schema/models_directory/gw.json +1 -0
  152. package/dist/js/schema/models_directory/hybrid.json +1 -0
  153. package/dist/js/schema/models_directory/lda.json +1 -0
  154. package/dist/js/schema/models_directory/legacy/any.json +488 -0
  155. package/dist/js/schema/models_directory/legacy/dft.json +267 -39
  156. package/dist/js/schema/models_directory/legacy/ml.json +10 -9
  157. package/dist/js/schema/models_directory/legacy/unknown.json +10 -9
  158. package/dist/js/schema/models_directory/mgga.json +1 -0
  159. package/dist/js/schema/models_directory/re.json +1 -0
  160. package/dist/js/schema/project.json +3 -0
  161. package/dist/js/schema/properties_directory/non_scalar/workflow.json +3682 -4421
  162. package/dist/js/schema/property/holder.json +3717 -4456
  163. package/dist/js/schema/software/application.json +53 -24
  164. package/dist/js/schema/software/application_properties.json +68 -0
  165. package/dist/js/schema/software/application_with_build_config.json +52 -23
  166. package/dist/js/schema/software/executable.json +67 -108
  167. package/dist/js/schema/software/executable_properties.json +24 -0
  168. package/dist/js/schema/software/flavor.json +90 -128
  169. package/dist/js/schema/software/flavor_properties.json +50 -0
  170. package/dist/js/schema/software/template.json +30 -35
  171. package/dist/js/schema/software/template_properties.json +44 -0
  172. package/dist/js/schema/software_directory/modeling/deepmd.json +48 -19
  173. package/dist/js/schema/software_directory/modeling/lammps.json +47 -18
  174. package/dist/js/schema/software_directory/modeling/nwchem.json +48 -19
  175. package/dist/js/schema/software_directory/modeling/unit/execution.json +2019 -455
  176. package/dist/js/schema/software_directory/modeling/vasp.json +48 -19
  177. package/dist/js/schema/software_directory/scripting/jupyter_lab.json +48 -19
  178. package/dist/js/schema/software_directory/scripting/python.json +48 -19
  179. package/dist/js/schema/software_directory/scripting/shell.json +48 -19
  180. package/dist/js/schema/software_directory/scripting/unit/execution.json +2019 -455
  181. package/dist/js/schema/system/bankable.json +4 -0
  182. package/dist/js/schema/system/creator.json +2 -1
  183. package/dist/js/schema/system/creator_account.json +3 -0
  184. package/dist/js/schema/system/in_set.json +3 -0
  185. package/dist/js/schema/system/name.json +3 -0
  186. package/dist/js/schema/system/owner.json +2 -1
  187. package/dist/js/schema/system/path_entity.json +3 -0
  188. package/dist/js/schema/system/runtime_item.json +17 -0
  189. package/dist/js/schema/system/runtime_items.json +94 -0
  190. package/dist/js/schema/workflow/base.json +4591 -39
  191. package/dist/js/schema/workflow/base_flow.json +1 -1
  192. package/dist/js/schema/workflow/subworkflow/mixin.json +3919 -0
  193. package/dist/js/schema/workflow/subworkflow/unit.json +2365 -1560
  194. package/dist/js/schema/workflow/subworkflow.json +3137 -1852
  195. package/dist/js/schema/workflow/unit/assertion.json +96 -140
  196. package/dist/js/schema/workflow/unit/assignment.json +129 -173
  197. package/dist/js/schema/workflow/unit/base.json +90 -133
  198. package/dist/js/schema/workflow/unit/condition.json +132 -175
  199. package/dist/js/schema/workflow/unit/context/_base.json +20 -0
  200. package/dist/js/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  201. package/dist/js/schema/workflow/unit/context/item/boundaryConditions.json +63 -0
  202. package/dist/js/schema/workflow/unit/context/item/collinearMagnetization.json +82 -0
  203. package/dist/js/schema/workflow/unit/context/item/cutoffs.json +38 -0
  204. package/dist/js/schema/workflow/unit/context/item/dynamics.json +48 -0
  205. package/dist/js/schema/workflow/unit/context/item/grid.json +100 -0
  206. package/dist/js/schema/workflow/unit/context/item/hubbard_j.json +59 -0
  207. package/dist/js/schema/workflow/unit/context/item/hubbard_legacy.json +49 -0
  208. package/dist/js/schema/workflow/unit/context/item/hubbard_u.json +57 -0
  209. package/dist/js/schema/workflow/unit/context/item/hubbard_v.json +64 -0
  210. package/dist/js/schema/workflow/unit/context/item/input.json +712 -0
  211. package/dist/js/schema/workflow/unit/context/item/mlSettings.json +43 -0
  212. package/dist/js/schema/workflow/unit/context/item/mlTrainTestSplit.json +37 -0
  213. package/dist/js/schema/workflow/unit/context/item/neb.json +35 -0
  214. package/dist/js/schema/workflow/unit/context/item/nonCollinearMagnetization.json +150 -0
  215. package/dist/js/schema/workflow/unit/context/item/path.json +62 -0
  216. package/dist/js/schema/workflow/unit/context/item.json +1594 -0
  217. package/dist/js/schema/workflow/unit/execution.json +1928 -423
  218. package/dist/js/schema/workflow/unit/input/_input.json +74 -12
  219. package/dist/js/schema/workflow/unit/input/_inputItem.json +70 -10
  220. package/dist/js/schema/workflow/unit/input/_inputItemId.json +3 -1
  221. package/dist/js/schema/workflow/unit/io/api.json +5 -1
  222. package/dist/js/schema/workflow/unit/io/db_collection.json +24 -0
  223. package/dist/js/schema/workflow/unit/io/db_ids.json +22 -0
  224. package/dist/js/schema/workflow/unit/io/object_storage.json +5 -1
  225. package/dist/js/schema/workflow/unit/io.json +182 -253
  226. package/dist/js/schema/workflow/unit/map.json +134 -177
  227. package/dist/js/schema/workflow/unit/mixins/assertion.json +23 -0
  228. package/dist/js/schema/workflow/unit/mixins/assignment.json +57 -0
  229. package/dist/js/schema/workflow/unit/mixins/base.json +50 -0
  230. package/dist/js/schema/workflow/unit/mixins/condition.json +61 -0
  231. package/dist/js/schema/workflow/unit/mixins/execution.json +1998 -0
  232. package/dist/js/schema/workflow/unit/mixins/io.json +131 -0
  233. package/dist/js/schema/workflow/unit/mixins/map.json +60 -0
  234. package/dist/js/schema/workflow/unit/mixins/processing.json +27 -0
  235. package/dist/js/schema/workflow/unit/mixins/reduce.json +43 -0
  236. package/dist/js/schema/workflow/unit/mixins/subworkflow.json +11 -0
  237. package/dist/js/schema/workflow/unit/reduce.json +117 -160
  238. package/dist/js/schema/workflow/unit/subworkflow.json +91 -134
  239. package/dist/js/schema/workflow/unit.json +285 -2477
  240. package/dist/js/schema/workflow.json +3684 -4422
  241. package/dist/js/schemas.json +1 -1
  242. package/dist/js/scripts/compileTs.js +1 -1
  243. package/dist/js/scripts/setSchemaIds.js +2 -1
  244. package/dist/js/types.d.ts +27163 -15301
  245. package/dist/js/types.js +5 -5
  246. package/dist/js/utils/ajv.js +5 -4
  247. package/dist/js/utils/common.js +3 -2
  248. package/dist/js/utils/filesystem.js +3 -2
  249. package/example/material.json +7 -1
  250. package/example/model.json +2 -1
  251. package/example/software/application.json +1 -0
  252. package/example/software/executable.json +3 -4
  253. package/example/software/flavor.json +9 -2
  254. package/example/software/template.json +5 -8
  255. package/example/software_directory/modeling/espresso.json +2 -1
  256. package/example/software_directory/modeling/nwchem.json +4 -2
  257. package/example/software_directory/modeling/unit/execution.json +17 -2
  258. package/example/software_directory/modeling/vasp.json +2 -1
  259. package/example/software_directory/scripting/jupyter-lab.json +2 -1
  260. package/example/software_directory/scripting/python.json +2 -1
  261. package/example/software_directory/scripting/shell.json +2 -1
  262. package/example/software_directory/scripting/unit/execution.json +17 -2
  263. package/example/system/runtime_items.json +14 -0
  264. package/example/workflow/unit/assignment.json +5 -1
  265. package/example/workflow/unit/condition.json +5 -1
  266. package/example/workflow/unit/execution.json +7 -3
  267. package/example/workflow/unit/io/api.json +1 -0
  268. package/example/workflow/unit/io/db_collection.json +5 -0
  269. package/example/workflow/unit/io/db_ids.json +6 -0
  270. package/example/workflow/unit/io/object_storage.json +2 -1
  271. package/example/workflow/unit/io.json +9 -29
  272. package/example/workflow/unit/map.json +5 -1
  273. package/example/workflow/unit/reduce.json +5 -1
  274. package/example/workflow.json +6 -1
  275. package/package.json +2 -1
  276. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +6 -1
  277. package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
  278. package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +12 -6
  279. package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +10 -1
  280. package/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
  281. package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
  282. package/schema/context_providers_directory/collinear_magnetization_context_provider.json +18 -4
  283. package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
  284. package/schema/context_providers_directory/points_grid_data_provider.json +24 -7
  285. package/schema/context_providers_directory/points_path_data_provider.json +7 -3
  286. package/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
  287. package/schema/job/base.json +4 -5
  288. package/schema/job/compute.json +1 -1
  289. package/schema/job/compute_property.json +15 -0
  290. package/schema/material/material_properties.json +65 -0
  291. package/schema/material/metadata/boundary_conditions.json +24 -0
  292. package/schema/material/metadata/bulk_properties.json +13 -0
  293. package/schema/material/metadata/slab_properties.json +41 -0
  294. package/schema/material/metadata.json +27 -0
  295. package/schema/material.json +5 -57
  296. package/schema/method.json +7 -1
  297. package/schema/model.json +0 -1
  298. package/schema/models_directory/legacy/any.json +20 -0
  299. package/schema/models_directory/legacy/dft.json +63 -12
  300. package/schema/models_directory/legacy/ml.json +10 -7
  301. package/schema/models_directory/legacy/unknown.json +10 -7
  302. package/schema/software/application.json +4 -35
  303. package/schema/software/application_properties.json +68 -0
  304. package/schema/software/executable.json +5 -23
  305. package/schema/software/executable_properties.json +24 -0
  306. package/schema/software/flavor.json +6 -28
  307. package/schema/software/flavor_properties.json +33 -0
  308. package/schema/software/template.json +2 -26
  309. package/schema/software/template_properties.json +44 -0
  310. package/schema/system/bankable.json +5 -1
  311. package/schema/system/creator.json +4 -1
  312. package/schema/system/creator_account.json +4 -1
  313. package/schema/system/in_set.json +4 -1
  314. package/schema/system/name.json +4 -1
  315. package/schema/system/owner.json +4 -1
  316. package/schema/system/runtime_item.json +17 -0
  317. package/schema/system/runtime_items.json +42 -0
  318. package/schema/workflow/base.json +17 -17
  319. package/schema/workflow/subworkflow/mixin.json +48 -0
  320. package/schema/workflow/subworkflow/unit.json +0 -6
  321. package/schema/workflow/subworkflow.json +4 -31
  322. package/schema/workflow/unit/assertion.json +2 -16
  323. package/schema/workflow/unit/assignment.json +2 -34
  324. package/schema/workflow/unit/base.json +6 -51
  325. package/schema/workflow/unit/condition.json +2 -38
  326. package/schema/workflow/unit/context/_base.json +20 -0
  327. package/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  328. package/schema/workflow/unit/context/item/boundaryConditions.json +27 -0
  329. package/schema/workflow/unit/context/item/collinearMagnetization.json +27 -0
  330. package/schema/workflow/unit/context/item/cutoffs.json +20 -0
  331. package/schema/workflow/unit/context/item/dynamics.json +20 -0
  332. package/schema/workflow/unit/context/item/grid.json +31 -0
  333. package/schema/workflow/unit/context/item/hubbard_j.json +20 -0
  334. package/schema/workflow/unit/context/item/hubbard_legacy.json +20 -0
  335. package/schema/workflow/unit/context/item/hubbard_u.json +27 -0
  336. package/schema/workflow/unit/context/item/hubbard_v.json +20 -0
  337. package/schema/workflow/unit/context/item/input.json +47 -0
  338. package/schema/workflow/unit/context/item/mlSettings.json +20 -0
  339. package/schema/workflow/unit/context/item/mlTrainTestSplit.json +20 -0
  340. package/schema/workflow/unit/context/item/neb.json +20 -0
  341. package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +27 -0
  342. package/schema/workflow/unit/context/item/path.json +33 -0
  343. package/schema/workflow/unit/context/item.json +55 -0
  344. package/schema/workflow/unit/execution.json +4 -25
  345. package/schema/workflow/unit/input/_input.json +1 -1
  346. package/schema/workflow/unit/input/_inputItem.json +9 -9
  347. package/schema/workflow/unit/input/_inputItemId.json +3 -1
  348. package/schema/workflow/unit/io/api.json +6 -2
  349. package/schema/workflow/unit/io/db_collection.json +24 -0
  350. package/schema/workflow/unit/io/db_ids.json +22 -0
  351. package/schema/workflow/unit/io/object_storage.json +6 -2
  352. package/schema/workflow/unit/io.json +2 -39
  353. package/schema/workflow/unit/map.json +2 -53
  354. package/schema/workflow/unit/mixins/assertion.json +23 -0
  355. package/schema/workflow/unit/mixins/assignment.json +42 -0
  356. package/schema/workflow/unit/mixins/base.json +50 -0
  357. package/schema/workflow/unit/mixins/condition.json +46 -0
  358. package/schema/workflow/unit/mixins/execution.json +49 -0
  359. package/schema/workflow/unit/mixins/io.json +46 -0
  360. package/schema/workflow/unit/mixins/map.json +61 -0
  361. package/schema/workflow/unit/{processing.json → mixins/processing.json} +3 -7
  362. package/schema/workflow/unit/mixins/reduce.json +44 -0
  363. package/schema/workflow/unit/mixins/subworkflow.json +12 -0
  364. package/schema/workflow/unit/reduce.json +2 -36
  365. package/schema/workflow/unit/subworkflow.json +4 -6
  366. package/schema/workflow/unit.json +1 -19
  367. package/schema/workflow.json +19 -15
  368. package/src/js/esse/JSONSchemasGenerator.ts +2 -1
  369. package/src/js/esse/JSONSchemasInterface.ts +1 -1
  370. package/src/js/esse/schemaUtils.ts +1 -1
  371. package/src/js/esse/server/utils.ts +82 -0
  372. package/src/js/esse/utils.ts +0 -74
  373. package/src/js/scripts/compileTs.ts +1 -1
  374. package/src/js/scripts/setSchemaIds.ts +1 -0
  375. package/src/js/utils/ajv.ts +1 -1
  376. package/dist/js/example/workflow/unit/io/db.json +0 -15
  377. package/dist/js/example/workflow/unit/processing.json +0 -13
  378. package/dist/js/schema/workflow/unit/io/db.json +0 -40
  379. package/dist/js/schema/workflow/unit/processing.json +0 -242
  380. package/example/workflow/unit/io/db.json +0 -15
  381. package/example/workflow/unit/processing.json +0 -13
  382. package/schema/workflow/unit/io/db.json +0 -40
@@ -16,9 +16,36 @@
16
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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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  "properties": {
24
+ "_id": {
25
+ "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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+ },
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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"
39
+ },
40
+ "name": {
41
+ "description": "entity name",
42
+ "type": "string"
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+ },
44
+ "isDefault": {
45
+ "description": "Identifies that entity is defaultable",
46
+ "type": "boolean",
47
+ "default": false
48
+ },
22
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  "formula": {
23
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  "description": "reduced chemical formula",
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  "type": "string"
@@ -742,33 +769,95 @@
742
769
  }
743
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  }
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  },
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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",
751
- "type": "string"
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- },
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- "systemName": {
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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.",
758
- "type": "string",
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- "default": "2022.8.16"
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- },
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- "name": {
762
- "description": "entity name",
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- "type": "string"
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- },
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- "isDefault": {
766
- "description": "Identifies that entity is defaultable",
767
- "type": "boolean",
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- "default": false
769
- },
770
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  "metadata": {
771
- "type": "object"
773
+ "type": "object",
774
+ "default": {},
775
+ "anyOf": [
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+ {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
778
+ "title": "material metadata boundary conditions",
779
+ "type": "object",
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+ "properties": {
781
+ "boundaryConditions": {
782
+ "type": "object",
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+ "required": [
784
+ "type",
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+ "offset"
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+ ],
787
+ "properties": {
788
+ "type": {
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+ "type": "string",
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+ "enum": [
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+ "pbc",
792
+ "bc1",
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+ "bc2",
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+ "bc3"
795
+ ],
796
+ "default": "pbc",
797
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
798
+ },
799
+ "offset": {
800
+ "type": "number"
801
+ }
802
+ }
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+ }
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+ },
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+ "additionalProperties": true
806
+ },
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+ {
808
+ "$schema": "http://json-schema.org/draft-07/schema#",
809
+ "title": "material metadata slab properties",
810
+ "type": "object",
811
+ "properties": {
812
+ "isSlab": {
813
+ "description": "Whether the material was created as a surface slab",
814
+ "type": "boolean"
815
+ },
816
+ "h": {
817
+ "description": "Miller index h used to generate the slab",
818
+ "type": "number"
819
+ },
820
+ "k": {
821
+ "description": "Miller index k used to generate the slab",
822
+ "type": "number"
823
+ },
824
+ "l": {
825
+ "description": "Miller index l used to generate the slab",
826
+ "type": "number"
827
+ },
828
+ "thickness": {
829
+ "description": "Slab thickness in number of layers",
830
+ "type": "number"
831
+ },
832
+ "vacuumRatio": {
833
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
834
+ "type": "number"
835
+ },
836
+ "vx": {
837
+ "description": "Termination vector component along a",
838
+ "type": "number"
839
+ },
840
+ "vy": {
841
+ "description": "Termination vector component along b",
842
+ "type": "number"
843
+ }
844
+ },
845
+ "additionalProperties": true
846
+ },
847
+ {
848
+ "$schema": "http://json-schema.org/draft-07/schema#",
849
+ "title": "material metadata bulk properties",
850
+ "type": "object",
851
+ "properties": {
852
+ "bulkId": {
853
+ "description": "Source bulk material id used to generate the slab",
854
+ "type": "string"
855
+ }
856
+ },
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+ "additionalProperties": true
858
+ }
859
+ ],
860
+ "additionalProperties": true
772
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  }
773
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  }
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  },
@@ -16,9 +16,36 @@
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  "type": "object",
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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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  ],
21
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  "properties": {
24
+ "_id": {
25
+ "description": "entity identity",
26
+ "type": "string"
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+ },
28
+ "slug": {
29
+ "description": "entity slug",
30
+ "type": "string"
31
+ },
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+ "systemName": {
33
+ "type": "string"
34
+ },
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+ "schemaVersion": {
36
+ "description": "entity's schema version. Used to distinct between different schemas.",
37
+ "type": "string",
38
+ "default": "2022.8.16"
39
+ },
40
+ "name": {
41
+ "description": "entity name",
42
+ "type": "string"
43
+ },
44
+ "isDefault": {
45
+ "description": "Identifies that entity is defaultable",
46
+ "type": "boolean",
47
+ "default": false
48
+ },
22
49
  "formula": {
23
50
  "description": "reduced chemical formula",
24
51
  "type": "string"
@@ -742,33 +769,95 @@
742
769
  }
743
770
  }
744
771
  },
745
- "_id": {
746
- "description": "entity identity",
747
- "type": "string"
748
- },
749
- "slug": {
750
- "description": "entity slug",
751
- "type": "string"
752
- },
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- "systemName": {
754
- "type": "string"
755
- },
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- "schemaVersion": {
757
- "description": "entity's schema version. Used to distinct between different schemas.",
758
- "type": "string",
759
- "default": "2022.8.16"
760
- },
761
- "name": {
762
- "description": "entity name",
763
- "type": "string"
764
- },
765
- "isDefault": {
766
- "description": "Identifies that entity is defaultable",
767
- "type": "boolean",
768
- "default": false
769
- },
770
772
  "metadata": {
771
- "type": "object"
773
+ "type": "object",
774
+ "default": {},
775
+ "anyOf": [
776
+ {
777
+ "$schema": "http://json-schema.org/draft-07/schema#",
778
+ "title": "material metadata boundary conditions",
779
+ "type": "object",
780
+ "properties": {
781
+ "boundaryConditions": {
782
+ "type": "object",
783
+ "required": [
784
+ "type",
785
+ "offset"
786
+ ],
787
+ "properties": {
788
+ "type": {
789
+ "type": "string",
790
+ "enum": [
791
+ "pbc",
792
+ "bc1",
793
+ "bc2",
794
+ "bc3"
795
+ ],
796
+ "default": "pbc",
797
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
798
+ },
799
+ "offset": {
800
+ "type": "number"
801
+ }
802
+ }
803
+ }
804
+ },
805
+ "additionalProperties": true
806
+ },
807
+ {
808
+ "$schema": "http://json-schema.org/draft-07/schema#",
809
+ "title": "material metadata slab properties",
810
+ "type": "object",
811
+ "properties": {
812
+ "isSlab": {
813
+ "description": "Whether the material was created as a surface slab",
814
+ "type": "boolean"
815
+ },
816
+ "h": {
817
+ "description": "Miller index h used to generate the slab",
818
+ "type": "number"
819
+ },
820
+ "k": {
821
+ "description": "Miller index k used to generate the slab",
822
+ "type": "number"
823
+ },
824
+ "l": {
825
+ "description": "Miller index l used to generate the slab",
826
+ "type": "number"
827
+ },
828
+ "thickness": {
829
+ "description": "Slab thickness in number of layers",
830
+ "type": "number"
831
+ },
832
+ "vacuumRatio": {
833
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
834
+ "type": "number"
835
+ },
836
+ "vx": {
837
+ "description": "Termination vector component along a",
838
+ "type": "number"
839
+ },
840
+ "vy": {
841
+ "description": "Termination vector component along b",
842
+ "type": "number"
843
+ }
844
+ },
845
+ "additionalProperties": true
846
+ },
847
+ {
848
+ "$schema": "http://json-schema.org/draft-07/schema#",
849
+ "title": "material metadata bulk properties",
850
+ "type": "object",
851
+ "properties": {
852
+ "bulkId": {
853
+ "description": "Source bulk material id used to generate the slab",
854
+ "type": "string"
855
+ }
856
+ },
857
+ "additionalProperties": true
858
+ }
859
+ ],
860
+ "additionalProperties": true
772
861
  }
773
862
  }
774
863
  },
@@ -16,9 +16,36 @@
16
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  "type": "object",
17
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18
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  "basis",
19
- "lattice"
19
+ "lattice",
20
+ "metadata",
21
+ "name"
20
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  ],
21
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  "properties": {
24
+ "_id": {
25
+ "description": "entity identity",
26
+ "type": "string"
27
+ },
28
+ "slug": {
29
+ "description": "entity slug",
30
+ "type": "string"
31
+ },
32
+ "systemName": {
33
+ "type": "string"
34
+ },
35
+ "schemaVersion": {
36
+ "description": "entity's schema version. Used to distinct between different schemas.",
37
+ "type": "string",
38
+ "default": "2022.8.16"
39
+ },
40
+ "name": {
41
+ "description": "entity name",
42
+ "type": "string"
43
+ },
44
+ "isDefault": {
45
+ "description": "Identifies that entity is defaultable",
46
+ "type": "boolean",
47
+ "default": false
48
+ },
22
49
  "formula": {
23
50
  "description": "reduced chemical formula",
24
51
  "type": "string"
@@ -742,33 +769,95 @@
742
769
  }
743
770
  }
744
771
  },
745
- "_id": {
746
- "description": "entity identity",
747
- "type": "string"
748
- },
749
- "slug": {
750
- "description": "entity slug",
751
- "type": "string"
752
- },
753
- "systemName": {
754
- "type": "string"
755
- },
756
- "schemaVersion": {
757
- "description": "entity's schema version. Used to distinct between different schemas.",
758
- "type": "string",
759
- "default": "2022.8.16"
760
- },
761
- "name": {
762
- "description": "entity name",
763
- "type": "string"
764
- },
765
- "isDefault": {
766
- "description": "Identifies that entity is defaultable",
767
- "type": "boolean",
768
- "default": false
769
- },
770
772
  "metadata": {
771
- "type": "object"
773
+ "type": "object",
774
+ "default": {},
775
+ "anyOf": [
776
+ {
777
+ "$schema": "http://json-schema.org/draft-07/schema#",
778
+ "title": "material metadata boundary conditions",
779
+ "type": "object",
780
+ "properties": {
781
+ "boundaryConditions": {
782
+ "type": "object",
783
+ "required": [
784
+ "type",
785
+ "offset"
786
+ ],
787
+ "properties": {
788
+ "type": {
789
+ "type": "string",
790
+ "enum": [
791
+ "pbc",
792
+ "bc1",
793
+ "bc2",
794
+ "bc3"
795
+ ],
796
+ "default": "pbc",
797
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
798
+ },
799
+ "offset": {
800
+ "type": "number"
801
+ }
802
+ }
803
+ }
804
+ },
805
+ "additionalProperties": true
806
+ },
807
+ {
808
+ "$schema": "http://json-schema.org/draft-07/schema#",
809
+ "title": "material metadata slab properties",
810
+ "type": "object",
811
+ "properties": {
812
+ "isSlab": {
813
+ "description": "Whether the material was created as a surface slab",
814
+ "type": "boolean"
815
+ },
816
+ "h": {
817
+ "description": "Miller index h used to generate the slab",
818
+ "type": "number"
819
+ },
820
+ "k": {
821
+ "description": "Miller index k used to generate the slab",
822
+ "type": "number"
823
+ },
824
+ "l": {
825
+ "description": "Miller index l used to generate the slab",
826
+ "type": "number"
827
+ },
828
+ "thickness": {
829
+ "description": "Slab thickness in number of layers",
830
+ "type": "number"
831
+ },
832
+ "vacuumRatio": {
833
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
834
+ "type": "number"
835
+ },
836
+ "vx": {
837
+ "description": "Termination vector component along a",
838
+ "type": "number"
839
+ },
840
+ "vy": {
841
+ "description": "Termination vector component along b",
842
+ "type": "number"
843
+ }
844
+ },
845
+ "additionalProperties": true
846
+ },
847
+ {
848
+ "$schema": "http://json-schema.org/draft-07/schema#",
849
+ "title": "material metadata bulk properties",
850
+ "type": "object",
851
+ "properties": {
852
+ "bulkId": {
853
+ "description": "Source bulk material id used to generate the slab",
854
+ "type": "string"
855
+ }
856
+ },
857
+ "additionalProperties": true
858
+ }
859
+ ],
860
+ "additionalProperties": true
772
861
  }
773
862
  }
774
863
  },
@@ -189,9 +189,36 @@
189
189
  "type": "object",
190
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  "required": [
191
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  "basis",
192
- "lattice"
192
+ "lattice",
193
+ "metadata",
194
+ "name"
193
195
  ],
194
196
  "properties": {
197
+ "_id": {
198
+ "description": "entity identity",
199
+ "type": "string"
200
+ },
201
+ "slug": {
202
+ "description": "entity slug",
203
+ "type": "string"
204
+ },
205
+ "systemName": {
206
+ "type": "string"
207
+ },
208
+ "schemaVersion": {
209
+ "description": "entity's schema version. Used to distinct between different schemas.",
210
+ "type": "string",
211
+ "default": "2022.8.16"
212
+ },
213
+ "name": {
214
+ "description": "entity name",
215
+ "type": "string"
216
+ },
217
+ "isDefault": {
218
+ "description": "Identifies that entity is defaultable",
219
+ "type": "boolean",
220
+ "default": false
221
+ },
195
222
  "formula": {
196
223
  "description": "reduced chemical formula",
197
224
  "type": "string"
@@ -915,33 +942,95 @@
915
942
  }
916
943
  }
917
944
  },
918
- "_id": {
919
- "description": "entity identity",
920
- "type": "string"
921
- },
922
- "slug": {
923
- "description": "entity slug",
924
- "type": "string"
925
- },
926
- "systemName": {
927
- "type": "string"
928
- },
929
- "schemaVersion": {
930
- "description": "entity's schema version. Used to distinct between different schemas.",
931
- "type": "string",
932
- "default": "2022.8.16"
933
- },
934
- "name": {
935
- "description": "entity name",
936
- "type": "string"
937
- },
938
- "isDefault": {
939
- "description": "Identifies that entity is defaultable",
940
- "type": "boolean",
941
- "default": false
942
- },
943
945
  "metadata": {
944
- "type": "object"
946
+ "type": "object",
947
+ "default": {},
948
+ "anyOf": [
949
+ {
950
+ "$schema": "http://json-schema.org/draft-07/schema#",
951
+ "title": "material metadata boundary conditions",
952
+ "type": "object",
953
+ "properties": {
954
+ "boundaryConditions": {
955
+ "type": "object",
956
+ "required": [
957
+ "type",
958
+ "offset"
959
+ ],
960
+ "properties": {
961
+ "type": {
962
+ "type": "string",
963
+ "enum": [
964
+ "pbc",
965
+ "bc1",
966
+ "bc2",
967
+ "bc3"
968
+ ],
969
+ "default": "pbc",
970
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
971
+ },
972
+ "offset": {
973
+ "type": "number"
974
+ }
975
+ }
976
+ }
977
+ },
978
+ "additionalProperties": true
979
+ },
980
+ {
981
+ "$schema": "http://json-schema.org/draft-07/schema#",
982
+ "title": "material metadata slab properties",
983
+ "type": "object",
984
+ "properties": {
985
+ "isSlab": {
986
+ "description": "Whether the material was created as a surface slab",
987
+ "type": "boolean"
988
+ },
989
+ "h": {
990
+ "description": "Miller index h used to generate the slab",
991
+ "type": "number"
992
+ },
993
+ "k": {
994
+ "description": "Miller index k used to generate the slab",
995
+ "type": "number"
996
+ },
997
+ "l": {
998
+ "description": "Miller index l used to generate the slab",
999
+ "type": "number"
1000
+ },
1001
+ "thickness": {
1002
+ "description": "Slab thickness in number of layers",
1003
+ "type": "number"
1004
+ },
1005
+ "vacuumRatio": {
1006
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1007
+ "type": "number"
1008
+ },
1009
+ "vx": {
1010
+ "description": "Termination vector component along a",
1011
+ "type": "number"
1012
+ },
1013
+ "vy": {
1014
+ "description": "Termination vector component along b",
1015
+ "type": "number"
1016
+ }
1017
+ },
1018
+ "additionalProperties": true
1019
+ },
1020
+ {
1021
+ "$schema": "http://json-schema.org/draft-07/schema#",
1022
+ "title": "material metadata bulk properties",
1023
+ "type": "object",
1024
+ "properties": {
1025
+ "bulkId": {
1026
+ "description": "Source bulk material id used to generate the slab",
1027
+ "type": "string"
1028
+ }
1029
+ },
1030
+ "additionalProperties": true
1031
+ }
1032
+ ],
1033
+ "additionalProperties": true
945
1034
  }
946
1035
  }
947
1036
  },