@mat3ra/esse 2026.5.18-3 → 2026.5.28-0

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 (388) 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 +3721 -4646
  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 +300 -0
  155. package/dist/js/schema/models_directory/legacy/dft.json +142 -92
  156. package/dist/js/schema/models_directory/legacy/dft_gga.json +61 -0
  157. package/dist/js/schema/models_directory/legacy/dft_hybrid.json +60 -0
  158. package/dist/js/schema/models_directory/legacy/dft_lda.json +61 -0
  159. package/dist/js/schema/models_directory/legacy/ml.json +10 -9
  160. package/dist/js/schema/models_directory/legacy/unknown.json +10 -9
  161. package/dist/js/schema/models_directory/mgga.json +1 -0
  162. package/dist/js/schema/models_directory/re.json +1 -0
  163. package/dist/js/schema/project.json +3 -0
  164. package/dist/js/schema/properties_directory/non_scalar/workflow.json +3482 -4409
  165. package/dist/js/schema/property/holder.json +3480 -4407
  166. package/dist/js/schema/software/application.json +53 -24
  167. package/dist/js/schema/software/application_properties.json +68 -0
  168. package/dist/js/schema/software/application_with_build_config.json +52 -23
  169. package/dist/js/schema/software/executable.json +67 -108
  170. package/dist/js/schema/software/executable_properties.json +24 -0
  171. package/dist/js/schema/software/flavor.json +90 -128
  172. package/dist/js/schema/software/flavor_properties.json +50 -0
  173. package/dist/js/schema/software/template.json +30 -35
  174. package/dist/js/schema/software/template_properties.json +44 -0
  175. package/dist/js/schema/software_directory/modeling/deepmd.json +48 -19
  176. package/dist/js/schema/software_directory/modeling/lammps.json +47 -18
  177. package/dist/js/schema/software_directory/modeling/nwchem.json +48 -19
  178. package/dist/js/schema/software_directory/modeling/unit/execution.json +2019 -455
  179. package/dist/js/schema/software_directory/modeling/vasp.json +48 -19
  180. package/dist/js/schema/software_directory/scripting/jupyter_lab.json +48 -19
  181. package/dist/js/schema/software_directory/scripting/python.json +48 -19
  182. package/dist/js/schema/software_directory/scripting/shell.json +48 -19
  183. package/dist/js/schema/software_directory/scripting/unit/execution.json +2019 -455
  184. package/dist/js/schema/system/bankable.json +4 -0
  185. package/dist/js/schema/system/creator.json +2 -1
  186. package/dist/js/schema/system/creator_account.json +3 -0
  187. package/dist/js/schema/system/in_set.json +3 -0
  188. package/dist/js/schema/system/name.json +3 -0
  189. package/dist/js/schema/system/owner.json +2 -1
  190. package/dist/js/schema/system/path_entity.json +3 -0
  191. package/dist/js/schema/system/runtime_item.json +17 -0
  192. package/dist/js/schema/system/runtime_items.json +94 -0
  193. package/dist/js/schema/workflow/base.json +4403 -39
  194. package/dist/js/schema/workflow/base_flow.json +1 -1
  195. package/dist/js/schema/workflow/subworkflow/mixin.json +3731 -0
  196. package/dist/js/schema/workflow/subworkflow/unit.json +2365 -1560
  197. package/dist/js/schema/workflow/subworkflow.json +2946 -1849
  198. package/dist/js/schema/workflow/unit/assertion.json +96 -140
  199. package/dist/js/schema/workflow/unit/assignment.json +129 -173
  200. package/dist/js/schema/workflow/unit/base.json +90 -133
  201. package/dist/js/schema/workflow/unit/condition.json +132 -175
  202. package/dist/js/schema/workflow/unit/context/_base.json +20 -0
  203. package/dist/js/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  204. package/dist/js/schema/workflow/unit/context/item/boundaryConditions.json +63 -0
  205. package/dist/js/schema/workflow/unit/context/item/collinearMagnetization.json +82 -0
  206. package/dist/js/schema/workflow/unit/context/item/cutoffs.json +38 -0
  207. package/dist/js/schema/workflow/unit/context/item/dynamics.json +48 -0
  208. package/dist/js/schema/workflow/unit/context/item/grid.json +100 -0
  209. package/dist/js/schema/workflow/unit/context/item/hubbard_j.json +59 -0
  210. package/dist/js/schema/workflow/unit/context/item/hubbard_legacy.json +49 -0
  211. package/dist/js/schema/workflow/unit/context/item/hubbard_u.json +57 -0
  212. package/dist/js/schema/workflow/unit/context/item/hubbard_v.json +64 -0
  213. package/dist/js/schema/workflow/unit/context/item/input.json +712 -0
  214. package/dist/js/schema/workflow/unit/context/item/mlSettings.json +43 -0
  215. package/dist/js/schema/workflow/unit/context/item/mlTrainTestSplit.json +37 -0
  216. package/dist/js/schema/workflow/unit/context/item/neb.json +35 -0
  217. package/dist/js/schema/workflow/unit/context/item/nonCollinearMagnetization.json +150 -0
  218. package/dist/js/schema/workflow/unit/context/item/path.json +62 -0
  219. package/dist/js/schema/workflow/unit/context/item.json +1594 -0
  220. package/dist/js/schema/workflow/unit/execution.json +1928 -423
  221. package/dist/js/schema/workflow/unit/input/_input.json +74 -12
  222. package/dist/js/schema/workflow/unit/input/_inputItem.json +70 -10
  223. package/dist/js/schema/workflow/unit/input/_inputItemId.json +3 -1
  224. package/dist/js/schema/workflow/unit/io/api.json +5 -1
  225. package/dist/js/schema/workflow/unit/io/db_collection.json +24 -0
  226. package/dist/js/schema/workflow/unit/io/db_ids.json +22 -0
  227. package/dist/js/schema/workflow/unit/io/object_storage.json +5 -1
  228. package/dist/js/schema/workflow/unit/io.json +182 -253
  229. package/dist/js/schema/workflow/unit/map.json +134 -177
  230. package/dist/js/schema/workflow/unit/mixins/assertion.json +23 -0
  231. package/dist/js/schema/workflow/unit/mixins/assignment.json +57 -0
  232. package/dist/js/schema/workflow/unit/mixins/base.json +50 -0
  233. package/dist/js/schema/workflow/unit/mixins/condition.json +61 -0
  234. package/dist/js/schema/workflow/unit/mixins/execution.json +1998 -0
  235. package/dist/js/schema/workflow/unit/mixins/io.json +131 -0
  236. package/dist/js/schema/workflow/unit/mixins/map.json +60 -0
  237. package/dist/js/schema/workflow/unit/mixins/processing.json +27 -0
  238. package/dist/js/schema/workflow/unit/mixins/reduce.json +43 -0
  239. package/dist/js/schema/workflow/unit/mixins/subworkflow.json +11 -0
  240. package/dist/js/schema/workflow/unit/reduce.json +117 -160
  241. package/dist/js/schema/workflow/unit/subworkflow.json +91 -134
  242. package/dist/js/schema/workflow/unit.json +285 -2477
  243. package/dist/js/schema/workflow.json +3498 -4424
  244. package/dist/js/schemas.json +1 -1
  245. package/dist/js/scripts/compileTs.js +1 -1
  246. package/dist/js/scripts/setSchemaIds.js +2 -1
  247. package/dist/js/types.d.ts +27166 -15318
  248. package/dist/js/types.js +5 -5
  249. package/dist/js/utils/ajv.js +5 -4
  250. package/dist/js/utils/common.js +3 -2
  251. package/dist/js/utils/filesystem.js +3 -2
  252. package/example/material.json +7 -1
  253. package/example/model.json +2 -1
  254. package/example/software/application.json +1 -0
  255. package/example/software/executable.json +3 -4
  256. package/example/software/flavor.json +9 -2
  257. package/example/software/template.json +5 -8
  258. package/example/software_directory/modeling/espresso.json +2 -1
  259. package/example/software_directory/modeling/nwchem.json +4 -2
  260. package/example/software_directory/modeling/unit/execution.json +17 -2
  261. package/example/software_directory/modeling/vasp.json +2 -1
  262. package/example/software_directory/scripting/jupyter-lab.json +2 -1
  263. package/example/software_directory/scripting/python.json +2 -1
  264. package/example/software_directory/scripting/shell.json +2 -1
  265. package/example/software_directory/scripting/unit/execution.json +17 -2
  266. package/example/system/runtime_items.json +14 -0
  267. package/example/workflow/unit/assignment.json +5 -1
  268. package/example/workflow/unit/condition.json +5 -1
  269. package/example/workflow/unit/execution.json +7 -3
  270. package/example/workflow/unit/io/api.json +1 -0
  271. package/example/workflow/unit/io/db_collection.json +5 -0
  272. package/example/workflow/unit/io/db_ids.json +6 -0
  273. package/example/workflow/unit/io/object_storage.json +2 -1
  274. package/example/workflow/unit/io.json +9 -29
  275. package/example/workflow/unit/map.json +5 -1
  276. package/example/workflow/unit/reduce.json +5 -1
  277. package/example/workflow.json +6 -1
  278. package/package.json +2 -1
  279. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +6 -1
  280. package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +7 -1
  281. package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +12 -6
  282. package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +10 -1
  283. package/schema/context_providers_directory/by_application/vasp_context_provider.json +7 -1
  284. package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +7 -1
  285. package/schema/context_providers_directory/collinear_magnetization_context_provider.json +18 -4
  286. package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +7 -0
  287. package/schema/context_providers_directory/points_grid_data_provider.json +24 -7
  288. package/schema/context_providers_directory/points_path_data_provider.json +7 -3
  289. package/schema/context_providers_directory/points_path_data_provider_rendering.json +32 -0
  290. package/schema/job/base.json +4 -5
  291. package/schema/job/compute.json +1 -1
  292. package/schema/job/compute_property.json +15 -0
  293. package/schema/material/material_properties.json +65 -0
  294. package/schema/material/metadata/boundary_conditions.json +24 -0
  295. package/schema/material/metadata/bulk_properties.json +13 -0
  296. package/schema/material/metadata/slab_properties.json +41 -0
  297. package/schema/material/metadata.json +27 -0
  298. package/schema/material.json +5 -57
  299. package/schema/method.json +7 -1
  300. package/schema/model.json +0 -1
  301. package/schema/models_directory/legacy/any.json +26 -0
  302. package/schema/models_directory/legacy/dft.json +9 -63
  303. package/schema/models_directory/legacy/dft_gga.json +31 -0
  304. package/schema/models_directory/legacy/dft_hybrid.json +30 -0
  305. package/schema/models_directory/legacy/dft_lda.json +31 -0
  306. package/schema/models_directory/legacy/ml.json +10 -7
  307. package/schema/models_directory/legacy/unknown.json +10 -7
  308. package/schema/software/application.json +4 -35
  309. package/schema/software/application_properties.json +68 -0
  310. package/schema/software/executable.json +5 -23
  311. package/schema/software/executable_properties.json +24 -0
  312. package/schema/software/flavor.json +6 -28
  313. package/schema/software/flavor_properties.json +33 -0
  314. package/schema/software/template.json +2 -26
  315. package/schema/software/template_properties.json +44 -0
  316. package/schema/system/bankable.json +5 -1
  317. package/schema/system/creator.json +4 -1
  318. package/schema/system/creator_account.json +4 -1
  319. package/schema/system/in_set.json +4 -1
  320. package/schema/system/name.json +4 -1
  321. package/schema/system/owner.json +4 -1
  322. package/schema/system/runtime_item.json +17 -0
  323. package/schema/system/runtime_items.json +42 -0
  324. package/schema/workflow/base.json +17 -17
  325. package/schema/workflow/subworkflow/mixin.json +48 -0
  326. package/schema/workflow/subworkflow/unit.json +0 -6
  327. package/schema/workflow/subworkflow.json +4 -31
  328. package/schema/workflow/unit/assertion.json +2 -16
  329. package/schema/workflow/unit/assignment.json +2 -34
  330. package/schema/workflow/unit/base.json +6 -51
  331. package/schema/workflow/unit/condition.json +2 -38
  332. package/schema/workflow/unit/context/_base.json +20 -0
  333. package/schema/workflow/unit/context/_extra_data_material_hash.json +14 -0
  334. package/schema/workflow/unit/context/item/boundaryConditions.json +27 -0
  335. package/schema/workflow/unit/context/item/collinearMagnetization.json +27 -0
  336. package/schema/workflow/unit/context/item/cutoffs.json +20 -0
  337. package/schema/workflow/unit/context/item/dynamics.json +20 -0
  338. package/schema/workflow/unit/context/item/grid.json +31 -0
  339. package/schema/workflow/unit/context/item/hubbard_j.json +20 -0
  340. package/schema/workflow/unit/context/item/hubbard_legacy.json +20 -0
  341. package/schema/workflow/unit/context/item/hubbard_u.json +27 -0
  342. package/schema/workflow/unit/context/item/hubbard_v.json +20 -0
  343. package/schema/workflow/unit/context/item/input.json +47 -0
  344. package/schema/workflow/unit/context/item/mlSettings.json +20 -0
  345. package/schema/workflow/unit/context/item/mlTrainTestSplit.json +20 -0
  346. package/schema/workflow/unit/context/item/neb.json +20 -0
  347. package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +27 -0
  348. package/schema/workflow/unit/context/item/path.json +33 -0
  349. package/schema/workflow/unit/context/item.json +55 -0
  350. package/schema/workflow/unit/execution.json +4 -25
  351. package/schema/workflow/unit/input/_input.json +1 -1
  352. package/schema/workflow/unit/input/_inputItem.json +9 -9
  353. package/schema/workflow/unit/input/_inputItemId.json +3 -1
  354. package/schema/workflow/unit/io/api.json +6 -2
  355. package/schema/workflow/unit/io/db_collection.json +24 -0
  356. package/schema/workflow/unit/io/db_ids.json +22 -0
  357. package/schema/workflow/unit/io/object_storage.json +6 -2
  358. package/schema/workflow/unit/io.json +2 -39
  359. package/schema/workflow/unit/map.json +2 -53
  360. package/schema/workflow/unit/mixins/assertion.json +23 -0
  361. package/schema/workflow/unit/mixins/assignment.json +42 -0
  362. package/schema/workflow/unit/mixins/base.json +50 -0
  363. package/schema/workflow/unit/mixins/condition.json +46 -0
  364. package/schema/workflow/unit/mixins/execution.json +49 -0
  365. package/schema/workflow/unit/mixins/io.json +46 -0
  366. package/schema/workflow/unit/mixins/map.json +61 -0
  367. package/schema/workflow/unit/{processing.json → mixins/processing.json} +3 -7
  368. package/schema/workflow/unit/mixins/reduce.json +44 -0
  369. package/schema/workflow/unit/mixins/subworkflow.json +12 -0
  370. package/schema/workflow/unit/reduce.json +2 -36
  371. package/schema/workflow/unit/subworkflow.json +4 -6
  372. package/schema/workflow/unit.json +1 -19
  373. package/schema/workflow.json +19 -15
  374. package/src/js/esse/JSONSchemasGenerator.ts +2 -1
  375. package/src/js/esse/JSONSchemasInterface.ts +1 -1
  376. package/src/js/esse/schemaUtils.ts +1 -1
  377. package/src/js/esse/server/utils.ts +82 -0
  378. package/src/js/esse/utils.ts +0 -74
  379. package/src/js/scripts/compileTs.ts +1 -1
  380. package/src/js/scripts/setSchemaIds.ts +1 -0
  381. package/src/js/utils/ajv.ts +1 -1
  382. package/dist/js/example/workflow/unit/io/db.json +0 -15
  383. package/dist/js/example/workflow/unit/processing.json +0 -13
  384. package/dist/js/schema/workflow/unit/io/db.json +0 -40
  385. package/dist/js/schema/workflow/unit/processing.json +0 -242
  386. package/example/workflow/unit/io/db.json +0 -15
  387. package/example/workflow/unit/processing.json +0 -13
  388. package/schema/workflow/unit/io/db.json +0 -40
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "workflow/unit/input/-input",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "execution unit input schema for physics-based simulation engines",
4
+ "title": "execution unit input schema",
5
5
  "type": "object",
6
6
  "properties": {
7
7
  "input": {
@@ -11,25 +11,85 @@
11
11
  "oneOf": [
12
12
  {
13
13
  "$schema": "http://json-schema.org/draft-07/schema#",
14
- "title": "execution unit input item schema for physics-based simulation engines",
14
+ "title": "execution unit input item schema",
15
15
  "type": "object",
16
16
  "properties": {
17
- "name": {
18
- "description": "Input file name. e.g. pw_scf.in",
19
- "type": "string"
20
- },
21
- "content": {
22
- "description": "Content of the input file. e.g. &CONTROL calculation='scf' ...",
23
- "type": "string"
17
+ "template": {
18
+ "$schema": "http://json-schema.org/draft-07/schema#",
19
+ "title": "template schema",
20
+ "type": "object",
21
+ "required": [
22
+ "applicationName",
23
+ "applicationVersion",
24
+ "content",
25
+ "contextProviders",
26
+ "executableName",
27
+ "name"
28
+ ],
29
+ "properties": {
30
+ "_id": {
31
+ "description": "entity identity",
32
+ "type": "string"
33
+ },
34
+ "slug": {
35
+ "description": "entity slug",
36
+ "type": "string"
37
+ },
38
+ "systemName": {
39
+ "type": "string"
40
+ },
41
+ "schemaVersion": {
42
+ "description": "entity's schema version. Used to distinct between different schemas.",
43
+ "type": "string",
44
+ "default": "2022.8.16"
45
+ },
46
+ "name": {
47
+ "description": "entity name",
48
+ "type": "string"
49
+ },
50
+ "executableName": {
51
+ "type": "string"
52
+ },
53
+ "applicationName": {
54
+ "type": "string"
55
+ },
56
+ "applicationVersion": {
57
+ "type": "string"
58
+ },
59
+ "contextProviders": {
60
+ "type": "array",
61
+ "items": {
62
+ "description": "render context provider names",
63
+ "type": "object",
64
+ "required": [
65
+ "name"
66
+ ],
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+ "properties": {
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+ "name": {
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+ "type": "string",
70
+ "tsType": "ContextProviderNameEnum"
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+ }
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+ }
73
+ }
74
+ },
75
+ "content": {
76
+ "description": "Content of the template. e.g. &CONTROL calculation='scf' ...",
77
+ "type": "string"
78
+ }
79
+ }
24
80
  },
25
81
  "rendered": {
26
82
  "description": "Rendered content of the input file. e.g. &CONTROL calculation='scf' ...",
27
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  "type": "string"
84
+ },
85
+ "isManuallyChanged": {
86
+ "type": "boolean",
87
+ "default": false
28
88
  }
29
89
  },
30
90
  "required": [
31
- "name",
32
- "content"
91
+ "isManuallyChanged",
92
+ "template"
33
93
  ]
34
94
  },
35
95
  {
@@ -48,7 +108,9 @@
48
108
  "type": "string"
49
109
  }
50
110
  },
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- "additionalProperties": false
111
+ "required": [
112
+ "name"
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+ ]
52
114
  }
53
115
  ]
54
116
  }
@@ -1,24 +1,84 @@
1
1
  {
2
2
  "$id": "workflow/unit/input/-inputItem",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "execution unit input item schema for physics-based simulation engines",
4
+ "title": "execution unit input item schema",
5
5
  "type": "object",
6
6
  "required": [
7
- "name",
8
- "content"
7
+ "isManuallyChanged",
8
+ "template"
9
9
  ],
10
10
  "properties": {
11
- "name": {
12
- "description": "Input file name. e.g. pw_scf.in",
13
- "type": "string"
14
- },
15
- "content": {
16
- "description": "Content of the input file. e.g. &CONTROL calculation='scf' ...",
17
- "type": "string"
11
+ "template": {
12
+ "$schema": "http://json-schema.org/draft-07/schema#",
13
+ "title": "template schema",
14
+ "type": "object",
15
+ "required": [
16
+ "applicationName",
17
+ "applicationVersion",
18
+ "content",
19
+ "contextProviders",
20
+ "executableName",
21
+ "name"
22
+ ],
23
+ "properties": {
24
+ "_id": {
25
+ "description": "entity identity",
26
+ "type": "string"
27
+ },
28
+ "slug": {
29
+ "description": "entity slug",
30
+ "type": "string"
31
+ },
32
+ "systemName": {
33
+ "type": "string"
34
+ },
35
+ "schemaVersion": {
36
+ "description": "entity's schema version. Used to distinct between different schemas.",
37
+ "type": "string",
38
+ "default": "2022.8.16"
39
+ },
40
+ "name": {
41
+ "description": "entity name",
42
+ "type": "string"
43
+ },
44
+ "executableName": {
45
+ "type": "string"
46
+ },
47
+ "applicationName": {
48
+ "type": "string"
49
+ },
50
+ "applicationVersion": {
51
+ "type": "string"
52
+ },
53
+ "contextProviders": {
54
+ "type": "array",
55
+ "items": {
56
+ "description": "render context provider names",
57
+ "type": "object",
58
+ "required": [
59
+ "name"
60
+ ],
61
+ "properties": {
62
+ "name": {
63
+ "type": "string",
64
+ "tsType": "ContextProviderNameEnum"
65
+ }
66
+ }
67
+ }
68
+ },
69
+ "content": {
70
+ "description": "Content of the template. e.g. &CONTROL calculation='scf' ...",
71
+ "type": "string"
72
+ }
73
+ }
18
74
  },
19
75
  "rendered": {
20
76
  "description": "Rendered content of the input file. e.g. &CONTROL calculation='scf' ...",
21
77
  "type": "string"
78
+ },
79
+ "isManuallyChanged": {
80
+ "type": "boolean",
81
+ "default": false
22
82
  }
23
83
  }
24
84
  }
@@ -3,7 +3,9 @@
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
4
  "title": "execution unit input id item schema for physics-based simulation engines",
5
5
  "type": "object",
6
- "additionalProperties": false,
6
+ "required": [
7
+ "name"
8
+ ],
7
9
  "properties": {
8
10
  "templateId": {
9
11
  "type": "string"
@@ -4,11 +4,15 @@
4
4
  "title": "data IO rest API input schema",
5
5
  "type": "object",
6
6
  "required": [
7
+ "type",
7
8
  "endpoint",
8
9
  "endpoint_options"
9
10
  ],
10
- "additionalProperties": true,
11
11
  "properties": {
12
+ "type": {
13
+ "type": "string",
14
+ "const": "api"
15
+ },
12
16
  "endpoint": {
13
17
  "description": "rest API endpoint",
14
18
  "type": "string"
@@ -0,0 +1,24 @@
1
+ {
2
+ "$id": "workflow/unit/io/db-collection",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "data IO database collection input/output schema (not used)",
5
+ "type": "object",
6
+ "required": [
7
+ "type",
8
+ "collection",
9
+ "draft"
10
+ ],
11
+ "properties": {
12
+ "type": {
13
+ "const": "db_collection"
14
+ },
15
+ "collection": {
16
+ "description": "db collection name",
17
+ "type": "string"
18
+ },
19
+ "draft": {
20
+ "description": "whether the result should be saved as draft",
21
+ "type": "boolean"
22
+ }
23
+ }
24
+ }
@@ -0,0 +1,22 @@
1
+ {
2
+ "$id": "workflow/unit/io/db-ids",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "data IO database ids input/output schema (not used)",
5
+ "type": "object",
6
+ "required": [
7
+ "type",
8
+ "ids"
9
+ ],
10
+ "properties": {
11
+ "type": {
12
+ "const": "db_ids"
13
+ },
14
+ "ids": {
15
+ "description": "IDs of item to retrieve from db",
16
+ "type": "array",
17
+ "items": {
18
+ "type": "string"
19
+ }
20
+ }
21
+ }
22
+ }
@@ -4,10 +4,14 @@
4
4
  "title": "object_storage io schema",
5
5
  "type": "object",
6
6
  "required": [
7
+ "type",
7
8
  "objectData"
8
9
  ],
9
- "additionalProperties": true,
10
10
  "properties": {
11
+ "type": {
12
+ "type": "string",
13
+ "const": "object_storage"
14
+ },
11
15
  "objectData": {
12
16
  "$schema": "http://json-schema.org/draft-07/schema#",
13
17
  "title": "Object Storage Container Data",