@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.
Files changed (383) 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/html/index.html +2 -1
  369. package/src/js/esse/JSONSchemasGenerator.ts +2 -1
  370. package/src/js/esse/JSONSchemasInterface.ts +1 -1
  371. package/src/js/esse/schemaUtils.ts +1 -1
  372. package/src/js/esse/server/utils.ts +82 -0
  373. package/src/js/esse/utils.ts +0 -74
  374. package/src/js/scripts/compileTs.ts +1 -1
  375. package/src/js/scripts/setSchemaIds.ts +1 -0
  376. package/src/js/utils/ajv.ts +1 -1
  377. package/dist/js/example/workflow/unit/io/db.json +0 -15
  378. package/dist/js/example/workflow/unit/processing.json +0 -13
  379. package/dist/js/schema/workflow/unit/io/db.json +0 -40
  380. package/dist/js/schema/workflow/unit/processing.json +0 -242
  381. package/example/workflow/unit/io/db.json +0 -15
  382. package/example/workflow/unit/processing.json +0 -13
  383. package/schema/workflow/unit/io/db.json +0 -40
package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json CHANGED
@@ -220,9 +220,36 @@
220
220
  "type": "object",
221
221
  "required": [
222
222
  "basis",
223
- "lattice"
223
+ "lattice",
224
+ "metadata",
225
+ "name"
224
226
  ],
225
227
  "properties": {
228
+ "_id": {
229
+ "description": "entity identity",
230
+ "type": "string"
231
+ },
232
+ "slug": {
233
+ "description": "entity slug",
234
+ "type": "string"
235
+ },
236
+ "systemName": {
237
+ "type": "string"
238
+ },
239
+ "schemaVersion": {
240
+ "description": "entity's schema version. Used to distinct between different schemas.",
241
+ "type": "string",
242
+ "default": "2022.8.16"
243
+ },
244
+ "name": {
245
+ "description": "entity name",
246
+ "type": "string"
247
+ },
248
+ "isDefault": {
249
+ "description": "Identifies that entity is defaultable",
250
+ "type": "boolean",
251
+ "default": false
252
+ },
226
253
  "formula": {
227
254
  "description": "reduced chemical formula",
228
255
  "type": "string"
@@ -946,33 +973,95 @@
946
973
  }
947
974
  }
948
975
  },
949
- "_id": {
950
- "description": "entity identity",
951
- "type": "string"
952
- },
953
- "slug": {
954
- "description": "entity slug",
955
- "type": "string"
956
- },
957
- "systemName": {
958
- "type": "string"
959
- },
960
- "schemaVersion": {
961
- "description": "entity's schema version. Used to distinct between different schemas.",
962
- "type": "string",
963
- "default": "2022.8.16"
964
- },
965
- "name": {
966
- "description": "entity name",
967
- "type": "string"
968
- },
969
- "isDefault": {
970
- "description": "Identifies that entity is defaultable",
971
- "type": "boolean",
972
- "default": false
973
- },
974
976
  "metadata": {
975
- "type": "object"
977
+ "type": "object",
978
+ "default": {},
979
+ "anyOf": [
980
+ {
981
+ "$schema": "http://json-schema.org/draft-07/schema#",
982
+ "title": "material metadata boundary conditions",
983
+ "type": "object",
984
+ "properties": {
985
+ "boundaryConditions": {
986
+ "type": "object",
987
+ "required": [
988
+ "type",
989
+ "offset"
990
+ ],
991
+ "properties": {
992
+ "type": {
993
+ "type": "string",
994
+ "enum": [
995
+ "pbc",
996
+ "bc1",
997
+ "bc2",
998
+ "bc3"
999
+ ],
1000
+ "default": "pbc",
1001
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
1002
+ },
1003
+ "offset": {
1004
+ "type": "number"
1005
+ }
1006
+ }
1007
+ }
1008
+ },
1009
+ "additionalProperties": true
1010
+ },
1011
+ {
1012
+ "$schema": "http://json-schema.org/draft-07/schema#",
1013
+ "title": "material metadata slab properties",
1014
+ "type": "object",
1015
+ "properties": {
1016
+ "isSlab": {
1017
+ "description": "Whether the material was created as a surface slab",
1018
+ "type": "boolean"
1019
+ },
1020
+ "h": {
1021
+ "description": "Miller index h used to generate the slab",
1022
+ "type": "number"
1023
+ },
1024
+ "k": {
1025
+ "description": "Miller index k used to generate the slab",
1026
+ "type": "number"
1027
+ },
1028
+ "l": {
1029
+ "description": "Miller index l used to generate the slab",
1030
+ "type": "number"
1031
+ },
1032
+ "thickness": {
1033
+ "description": "Slab thickness in number of layers",
1034
+ "type": "number"
1035
+ },
1036
+ "vacuumRatio": {
1037
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1038
+ "type": "number"
1039
+ },
1040
+ "vx": {
1041
+ "description": "Termination vector component along a",
1042
+ "type": "number"
1043
+ },
1044
+ "vy": {
1045
+ "description": "Termination vector component along b",
1046
+ "type": "number"
1047
+ }
1048
+ },
1049
+ "additionalProperties": true
1050
+ },
1051
+ {
1052
+ "$schema": "http://json-schema.org/draft-07/schema#",
1053
+ "title": "material metadata bulk properties",
1054
+ "type": "object",
1055
+ "properties": {
1056
+ "bulkId": {
1057
+ "description": "Source bulk material id used to generate the slab",
1058
+ "type": "string"
1059
+ }
1060
+ },
1061
+ "additionalProperties": true
1062
+ }
1063
+ ],
1064
+ "additionalProperties": true
976
1065
  }
977
1066
  }
978
1067
  },
@@ -1018,9 +1107,36 @@
1018
1107
  "type": "object",
1019
1108
  "required": [
1020
1109
  "basis",
1021
- "lattice"
1110
+ "lattice",
1111
+ "metadata",
1112
+ "name"
1022
1113
  ],
1023
1114
  "properties": {
1115
+ "_id": {
1116
+ "description": "entity identity",
1117
+ "type": "string"
1118
+ },
1119
+ "slug": {
1120
+ "description": "entity slug",
1121
+ "type": "string"
1122
+ },
1123
+ "systemName": {
1124
+ "type": "string"
1125
+ },
1126
+ "schemaVersion": {
1127
+ "description": "entity's schema version. Used to distinct between different schemas.",
1128
+ "type": "string",
1129
+ "default": "2022.8.16"
1130
+ },
1131
+ "name": {
1132
+ "description": "entity name",
1133
+ "type": "string"
1134
+ },
1135
+ "isDefault": {
1136
+ "description": "Identifies that entity is defaultable",
1137
+ "type": "boolean",
1138
+ "default": false
1139
+ },
1024
1140
  "formula": {
1025
1141
  "description": "reduced chemical formula",
1026
1142
  "type": "string"
@@ -1744,33 +1860,95 @@
1744
1860
  }
1745
1861
  }
1746
1862
  },
1747
- "_id": {
1748
- "description": "entity identity",
1749
- "type": "string"
1750
- },
1751
- "slug": {
1752
- "description": "entity slug",
1753
- "type": "string"
1754
- },
1755
- "systemName": {
1756
- "type": "string"
1757
- },
1758
- "schemaVersion": {
1759
- "description": "entity's schema version. Used to distinct between different schemas.",
1760
- "type": "string",
1761
- "default": "2022.8.16"
1762
- },
1763
- "name": {
1764
- "description": "entity name",
1765
- "type": "string"
1766
- },
1767
- "isDefault": {
1768
- "description": "Identifies that entity is defaultable",
1769
- "type": "boolean",
1770
- "default": false
1771
- },
1772
1863
  "metadata": {
1773
- "type": "object"
1864
+ "type": "object",
1865
+ "default": {},
1866
+ "anyOf": [
1867
+ {
1868
+ "$schema": "http://json-schema.org/draft-07/schema#",
1869
+ "title": "material metadata boundary conditions",
1870
+ "type": "object",
1871
+ "properties": {
1872
+ "boundaryConditions": {
1873
+ "type": "object",
1874
+ "required": [
1875
+ "type",
1876
+ "offset"
1877
+ ],
1878
+ "properties": {
1879
+ "type": {
1880
+ "type": "string",
1881
+ "enum": [
1882
+ "pbc",
1883
+ "bc1",
1884
+ "bc2",
1885
+ "bc3"
1886
+ ],
1887
+ "default": "pbc",
1888
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
1889
+ },
1890
+ "offset": {
1891
+ "type": "number"
1892
+ }
1893
+ }
1894
+ }
1895
+ },
1896
+ "additionalProperties": true
1897
+ },
1898
+ {
1899
+ "$schema": "http://json-schema.org/draft-07/schema#",
1900
+ "title": "material metadata slab properties",
1901
+ "type": "object",
1902
+ "properties": {
1903
+ "isSlab": {
1904
+ "description": "Whether the material was created as a surface slab",
1905
+ "type": "boolean"
1906
+ },
1907
+ "h": {
1908
+ "description": "Miller index h used to generate the slab",
1909
+ "type": "number"
1910
+ },
1911
+ "k": {
1912
+ "description": "Miller index k used to generate the slab",
1913
+ "type": "number"
1914
+ },
1915
+ "l": {
1916
+ "description": "Miller index l used to generate the slab",
1917
+ "type": "number"
1918
+ },
1919
+ "thickness": {
1920
+ "description": "Slab thickness in number of layers",
1921
+ "type": "number"
1922
+ },
1923
+ "vacuumRatio": {
1924
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1925
+ "type": "number"
1926
+ },
1927
+ "vx": {
1928
+ "description": "Termination vector component along a",
1929
+ "type": "number"
1930
+ },
1931
+ "vy": {
1932
+ "description": "Termination vector component along b",
1933
+ "type": "number"
1934
+ }
1935
+ },
1936
+ "additionalProperties": true
1937
+ },
1938
+ {
1939
+ "$schema": "http://json-schema.org/draft-07/schema#",
1940
+ "title": "material metadata bulk properties",
1941
+ "type": "object",
1942
+ "properties": {
1943
+ "bulkId": {
1944
+ "description": "Source bulk material id used to generate the slab",
1945
+ "type": "string"
1946
+ }
1947
+ },
1948
+ "additionalProperties": true
1949
+ }
1950
+ ],
1951
+ "additionalProperties": true
1774
1952
  }
1775
1953
  }
1776
1954
  }
@@ -1834,9 +2012,36 @@
1834
2012
  "type": "object",
1835
2013
  "required": [
1836
2014
  "basis",
1837
- "lattice"
2015
+ "lattice",
2016
+ "metadata",
2017
+ "name"
1838
2018
  ],
1839
2019
  "properties": {
2020
+ "_id": {
2021
+ "description": "entity identity",
2022
+ "type": "string"
2023
+ },
2024
+ "slug": {
2025
+ "description": "entity slug",
2026
+ "type": "string"
2027
+ },
2028
+ "systemName": {
2029
+ "type": "string"
2030
+ },
2031
+ "schemaVersion": {
2032
+ "description": "entity's schema version. Used to distinct between different schemas.",
2033
+ "type": "string",
2034
+ "default": "2022.8.16"
2035
+ },
2036
+ "name": {
2037
+ "description": "entity name",
2038
+ "type": "string"
2039
+ },
2040
+ "isDefault": {
2041
+ "description": "Identifies that entity is defaultable",
2042
+ "type": "boolean",
2043
+ "default": false
2044
+ },
1840
2045
  "formula": {
1841
2046
  "description": "reduced chemical formula",
1842
2047
  "type": "string"
@@ -2560,33 +2765,95 @@
2560
2765
  }
2561
2766
  }
2562
2767
  },
2563
- "_id": {
2564
- "description": "entity identity",
2565
- "type": "string"
2566
- },
2567
- "slug": {
2568
- "description": "entity slug",
2569
- "type": "string"
2570
- },
2571
- "systemName": {
2572
- "type": "string"
2573
- },
2574
- "schemaVersion": {
2575
- "description": "entity's schema version. Used to distinct between different schemas.",
2576
- "type": "string",
2577
- "default": "2022.8.16"
2578
- },
2579
- "name": {
2580
- "description": "entity name",
2581
- "type": "string"
2582
- },
2583
- "isDefault": {
2584
- "description": "Identifies that entity is defaultable",
2585
- "type": "boolean",
2586
- "default": false
2587
- },
2588
2768
  "metadata": {
2589
- "type": "object"
2769
+ "type": "object",
2770
+ "default": {},
2771
+ "anyOf": [
2772
+ {
2773
+ "$schema": "http://json-schema.org/draft-07/schema#",
2774
+ "title": "material metadata boundary conditions",
2775
+ "type": "object",
2776
+ "properties": {
2777
+ "boundaryConditions": {
2778
+ "type": "object",
2779
+ "required": [
2780
+ "type",
2781
+ "offset"
2782
+ ],
2783
+ "properties": {
2784
+ "type": {
2785
+ "type": "string",
2786
+ "enum": [
2787
+ "pbc",
2788
+ "bc1",
2789
+ "bc2",
2790
+ "bc3"
2791
+ ],
2792
+ "default": "pbc",
2793
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
2794
+ },
2795
+ "offset": {
2796
+ "type": "number"
2797
+ }
2798
+ }
2799
+ }
2800
+ },
2801
+ "additionalProperties": true
2802
+ },
2803
+ {
2804
+ "$schema": "http://json-schema.org/draft-07/schema#",
2805
+ "title": "material metadata slab properties",
2806
+ "type": "object",
2807
+ "properties": {
2808
+ "isSlab": {
2809
+ "description": "Whether the material was created as a surface slab",
2810
+ "type": "boolean"
2811
+ },
2812
+ "h": {
2813
+ "description": "Miller index h used to generate the slab",
2814
+ "type": "number"
2815
+ },
2816
+ "k": {
2817
+ "description": "Miller index k used to generate the slab",
2818
+ "type": "number"
2819
+ },
2820
+ "l": {
2821
+ "description": "Miller index l used to generate the slab",
2822
+ "type": "number"
2823
+ },
2824
+ "thickness": {
2825
+ "description": "Slab thickness in number of layers",
2826
+ "type": "number"
2827
+ },
2828
+ "vacuumRatio": {
2829
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
2830
+ "type": "number"
2831
+ },
2832
+ "vx": {
2833
+ "description": "Termination vector component along a",
2834
+ "type": "number"
2835
+ },
2836
+ "vy": {
2837
+ "description": "Termination vector component along b",
2838
+ "type": "number"
2839
+ }
2840
+ },
2841
+ "additionalProperties": true
2842
+ },
2843
+ {
2844
+ "$schema": "http://json-schema.org/draft-07/schema#",
2845
+ "title": "material metadata bulk properties",
2846
+ "type": "object",
2847
+ "properties": {
2848
+ "bulkId": {
2849
+ "description": "Source bulk material id used to generate the slab",
2850
+ "type": "string"
2851
+ }
2852
+ },
2853
+ "additionalProperties": true
2854
+ }
2855
+ ],
2856
+ "additionalProperties": true
2590
2857
  }
2591
2858
  }
2592
2859
  },
@@ -2793,9 +3060,36 @@
2793
3060
  "type": "object",
2794
3061
  "required": [
2795
3062
  "basis",
2796
- "lattice"
3063
+ "lattice",
3064
+ "metadata",
3065
+ "name"
2797
3066
  ],
2798
3067
  "properties": {
3068
+ "_id": {
3069
+ "description": "entity identity",
3070
+ "type": "string"
3071
+ },
3072
+ "slug": {
3073
+ "description": "entity slug",
3074
+ "type": "string"
3075
+ },
3076
+ "systemName": {
3077
+ "type": "string"
3078
+ },
3079
+ "schemaVersion": {
3080
+ "description": "entity's schema version. Used to distinct between different schemas.",
3081
+ "type": "string",
3082
+ "default": "2022.8.16"
3083
+ },
3084
+ "name": {
3085
+ "description": "entity name",
3086
+ "type": "string"
3087
+ },
3088
+ "isDefault": {
3089
+ "description": "Identifies that entity is defaultable",
3090
+ "type": "boolean",
3091
+ "default": false
3092
+ },
2799
3093
  "formula": {
2800
3094
  "description": "reduced chemical formula",
2801
3095
  "type": "string"
@@ -3519,33 +3813,95 @@
3519
3813
  }
3520
3814
  }
3521
3815
  },
3522
- "_id": {
3523
- "description": "entity identity",
3524
- "type": "string"
3525
- },
3526
- "slug": {
3527
- "description": "entity slug",
3528
- "type": "string"
3529
- },
3530
- "systemName": {
3531
- "type": "string"
3532
- },
3533
- "schemaVersion": {
3534
- "description": "entity's schema version. Used to distinct between different schemas.",
3535
- "type": "string",
3536
- "default": "2022.8.16"
3537
- },
3538
- "name": {
3539
- "description": "entity name",
3540
- "type": "string"
3541
- },
3542
- "isDefault": {
3543
- "description": "Identifies that entity is defaultable",
3544
- "type": "boolean",
3545
- "default": false
3546
- },
3547
3816
  "metadata": {
3548
- "type": "object"
3817
+ "type": "object",
3818
+ "default": {},
3819
+ "anyOf": [
3820
+ {
3821
+ "$schema": "http://json-schema.org/draft-07/schema#",
3822
+ "title": "material metadata boundary conditions",
3823
+ "type": "object",
3824
+ "properties": {
3825
+ "boundaryConditions": {
3826
+ "type": "object",
3827
+ "required": [
3828
+ "type",
3829
+ "offset"
3830
+ ],
3831
+ "properties": {
3832
+ "type": {
3833
+ "type": "string",
3834
+ "enum": [
3835
+ "pbc",
3836
+ "bc1",
3837
+ "bc2",
3838
+ "bc3"
3839
+ ],
3840
+ "default": "pbc",
3841
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
3842
+ },
3843
+ "offset": {
3844
+ "type": "number"
3845
+ }
3846
+ }
3847
+ }
3848
+ },
3849
+ "additionalProperties": true
3850
+ },
3851
+ {
3852
+ "$schema": "http://json-schema.org/draft-07/schema#",
3853
+ "title": "material metadata slab properties",
3854
+ "type": "object",
3855
+ "properties": {
3856
+ "isSlab": {
3857
+ "description": "Whether the material was created as a surface slab",
3858
+ "type": "boolean"
3859
+ },
3860
+ "h": {
3861
+ "description": "Miller index h used to generate the slab",
3862
+ "type": "number"
3863
+ },
3864
+ "k": {
3865
+ "description": "Miller index k used to generate the slab",
3866
+ "type": "number"
3867
+ },
3868
+ "l": {
3869
+ "description": "Miller index l used to generate the slab",
3870
+ "type": "number"
3871
+ },
3872
+ "thickness": {
3873
+ "description": "Slab thickness in number of layers",
3874
+ "type": "number"
3875
+ },
3876
+ "vacuumRatio": {
3877
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
3878
+ "type": "number"
3879
+ },
3880
+ "vx": {
3881
+ "description": "Termination vector component along a",
3882
+ "type": "number"
3883
+ },
3884
+ "vy": {
3885
+ "description": "Termination vector component along b",
3886
+ "type": "number"
3887
+ }
3888
+ },
3889
+ "additionalProperties": true
3890
+ },
3891
+ {
3892
+ "$schema": "http://json-schema.org/draft-07/schema#",
3893
+ "title": "material metadata bulk properties",
3894
+ "type": "object",
3895
+ "properties": {
3896
+ "bulkId": {
3897
+ "description": "Source bulk material id used to generate the slab",
3898
+ "type": "string"
3899
+ }
3900
+ },
3901
+ "additionalProperties": true
3902
+ }
3903
+ ],
3904
+ "additionalProperties": true
3549
3905
  }
3550
3906
  }
3551
3907
  }