@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/pristine_structures/two_dimensional/nanotape.json CHANGED
@@ -357,9 +357,36 @@
357
357
  "type": "object",
358
358
  "required": [
359
359
  "basis",
360
- "lattice"
360
+ "lattice",
361
+ "metadata",
362
+ "name"
361
363
  ],
362
364
  "properties": {
365
+ "_id": {
366
+ "description": "entity identity",
367
+ "type": "string"
368
+ },
369
+ "slug": {
370
+ "description": "entity slug",
371
+ "type": "string"
372
+ },
373
+ "systemName": {
374
+ "type": "string"
375
+ },
376
+ "schemaVersion": {
377
+ "description": "entity's schema version. Used to distinct between different schemas.",
378
+ "type": "string",
379
+ "default": "2022.8.16"
380
+ },
381
+ "name": {
382
+ "description": "entity name",
383
+ "type": "string"
384
+ },
385
+ "isDefault": {
386
+ "description": "Identifies that entity is defaultable",
387
+ "type": "boolean",
388
+ "default": false
389
+ },
363
390
  "formula": {
364
391
  "description": "reduced chemical formula",
365
392
  "type": "string"
@@ -1083,33 +1110,95 @@
1083
1110
  }
1084
1111
  }
1085
1112
  },
1086
- "_id": {
1087
- "description": "entity identity",
1088
- "type": "string"
1089
- },
1090
- "slug": {
1091
- "description": "entity slug",
1092
- "type": "string"
1093
- },
1094
- "systemName": {
1095
- "type": "string"
1096
- },
1097
- "schemaVersion": {
1098
- "description": "entity's schema version. Used to distinct between different schemas.",
1099
- "type": "string",
1100
- "default": "2022.8.16"
1101
- },
1102
- "name": {
1103
- "description": "entity name",
1104
- "type": "string"
1105
- },
1106
- "isDefault": {
1107
- "description": "Identifies that entity is defaultable",
1108
- "type": "boolean",
1109
- "default": false
1110
- },
1111
1113
  "metadata": {
1112
- "type": "object"
1114
+ "type": "object",
1115
+ "default": {},
1116
+ "anyOf": [
1117
+ {
1118
+ "$schema": "http://json-schema.org/draft-07/schema#",
1119
+ "title": "material metadata boundary conditions",
1120
+ "type": "object",
1121
+ "properties": {
1122
+ "boundaryConditions": {
1123
+ "type": "object",
1124
+ "required": [
1125
+ "type",
1126
+ "offset"
1127
+ ],
1128
+ "properties": {
1129
+ "type": {
1130
+ "type": "string",
1131
+ "enum": [
1132
+ "pbc",
1133
+ "bc1",
1134
+ "bc2",
1135
+ "bc3"
1136
+ ],
1137
+ "default": "pbc",
1138
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
1139
+ },
1140
+ "offset": {
1141
+ "type": "number"
1142
+ }
1143
+ }
1144
+ }
1145
+ },
1146
+ "additionalProperties": true
1147
+ },
1148
+ {
1149
+ "$schema": "http://json-schema.org/draft-07/schema#",
1150
+ "title": "material metadata slab properties",
1151
+ "type": "object",
1152
+ "properties": {
1153
+ "isSlab": {
1154
+ "description": "Whether the material was created as a surface slab",
1155
+ "type": "boolean"
1156
+ },
1157
+ "h": {
1158
+ "description": "Miller index h used to generate the slab",
1159
+ "type": "number"
1160
+ },
1161
+ "k": {
1162
+ "description": "Miller index k used to generate the slab",
1163
+ "type": "number"
1164
+ },
1165
+ "l": {
1166
+ "description": "Miller index l used to generate the slab",
1167
+ "type": "number"
1168
+ },
1169
+ "thickness": {
1170
+ "description": "Slab thickness in number of layers",
1171
+ "type": "number"
1172
+ },
1173
+ "vacuumRatio": {
1174
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1175
+ "type": "number"
1176
+ },
1177
+ "vx": {
1178
+ "description": "Termination vector component along a",
1179
+ "type": "number"
1180
+ },
1181
+ "vy": {
1182
+ "description": "Termination vector component along b",
1183
+ "type": "number"
1184
+ }
1185
+ },
1186
+ "additionalProperties": true
1187
+ },
1188
+ {
1189
+ "$schema": "http://json-schema.org/draft-07/schema#",
1190
+ "title": "material metadata bulk properties",
1191
+ "type": "object",
1192
+ "properties": {
1193
+ "bulkId": {
1194
+ "description": "Source bulk material id used to generate the slab",
1195
+ "type": "string"
1196
+ }
1197
+ },
1198
+ "additionalProperties": true
1199
+ }
1200
+ ],
1201
+ "additionalProperties": true
1113
1202
  }
1114
1203
  }
1115
1204
  },
@@ -1155,9 +1244,36 @@
1155
1244
  "type": "object",
1156
1245
  "required": [
1157
1246
  "basis",
1158
- "lattice"
1247
+ "lattice",
1248
+ "metadata",
1249
+ "name"
1159
1250
  ],
1160
1251
  "properties": {
1252
+ "_id": {
1253
+ "description": "entity identity",
1254
+ "type": "string"
1255
+ },
1256
+ "slug": {
1257
+ "description": "entity slug",
1258
+ "type": "string"
1259
+ },
1260
+ "systemName": {
1261
+ "type": "string"
1262
+ },
1263
+ "schemaVersion": {
1264
+ "description": "entity's schema version. Used to distinct between different schemas.",
1265
+ "type": "string",
1266
+ "default": "2022.8.16"
1267
+ },
1268
+ "name": {
1269
+ "description": "entity name",
1270
+ "type": "string"
1271
+ },
1272
+ "isDefault": {
1273
+ "description": "Identifies that entity is defaultable",
1274
+ "type": "boolean",
1275
+ "default": false
1276
+ },
1161
1277
  "formula": {
1162
1278
  "description": "reduced chemical formula",
1163
1279
  "type": "string"
@@ -1881,33 +1997,95 @@
1881
1997
  }
1882
1998
  }
1883
1999
  },
1884
- "_id": {
1885
- "description": "entity identity",
1886
- "type": "string"
1887
- },
1888
- "slug": {
1889
- "description": "entity slug",
1890
- "type": "string"
1891
- },
1892
- "systemName": {
1893
- "type": "string"
1894
- },
1895
- "schemaVersion": {
1896
- "description": "entity's schema version. Used to distinct between different schemas.",
1897
- "type": "string",
1898
- "default": "2022.8.16"
1899
- },
1900
- "name": {
1901
- "description": "entity name",
1902
- "type": "string"
1903
- },
1904
- "isDefault": {
1905
- "description": "Identifies that entity is defaultable",
1906
- "type": "boolean",
1907
- "default": false
1908
- },
1909
2000
  "metadata": {
1910
- "type": "object"
2001
+ "type": "object",
2002
+ "default": {},
2003
+ "anyOf": [
2004
+ {
2005
+ "$schema": "http://json-schema.org/draft-07/schema#",
2006
+ "title": "material metadata boundary conditions",
2007
+ "type": "object",
2008
+ "properties": {
2009
+ "boundaryConditions": {
2010
+ "type": "object",
2011
+ "required": [
2012
+ "type",
2013
+ "offset"
2014
+ ],
2015
+ "properties": {
2016
+ "type": {
2017
+ "type": "string",
2018
+ "enum": [
2019
+ "pbc",
2020
+ "bc1",
2021
+ "bc2",
2022
+ "bc3"
2023
+ ],
2024
+ "default": "pbc",
2025
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
2026
+ },
2027
+ "offset": {
2028
+ "type": "number"
2029
+ }
2030
+ }
2031
+ }
2032
+ },
2033
+ "additionalProperties": true
2034
+ },
2035
+ {
2036
+ "$schema": "http://json-schema.org/draft-07/schema#",
2037
+ "title": "material metadata slab properties",
2038
+ "type": "object",
2039
+ "properties": {
2040
+ "isSlab": {
2041
+ "description": "Whether the material was created as a surface slab",
2042
+ "type": "boolean"
2043
+ },
2044
+ "h": {
2045
+ "description": "Miller index h used to generate the slab",
2046
+ "type": "number"
2047
+ },
2048
+ "k": {
2049
+ "description": "Miller index k used to generate the slab",
2050
+ "type": "number"
2051
+ },
2052
+ "l": {
2053
+ "description": "Miller index l used to generate the slab",
2054
+ "type": "number"
2055
+ },
2056
+ "thickness": {
2057
+ "description": "Slab thickness in number of layers",
2058
+ "type": "number"
2059
+ },
2060
+ "vacuumRatio": {
2061
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
2062
+ "type": "number"
2063
+ },
2064
+ "vx": {
2065
+ "description": "Termination vector component along a",
2066
+ "type": "number"
2067
+ },
2068
+ "vy": {
2069
+ "description": "Termination vector component along b",
2070
+ "type": "number"
2071
+ }
2072
+ },
2073
+ "additionalProperties": true
2074
+ },
2075
+ {
2076
+ "$schema": "http://json-schema.org/draft-07/schema#",
2077
+ "title": "material metadata bulk properties",
2078
+ "type": "object",
2079
+ "properties": {
2080
+ "bulkId": {
2081
+ "description": "Source bulk material id used to generate the slab",
2082
+ "type": "string"
2083
+ }
2084
+ },
2085
+ "additionalProperties": true
2086
+ }
2087
+ ],
2088
+ "additionalProperties": true
1911
2089
  }
1912
2090
  }
1913
2091
  }
package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json CHANGED
@@ -205,9 +205,36 @@
205
205
  "type": "object",
206
206
  "required": [
207
207
  "basis",
208
- "lattice"
208
+ "lattice",
209
+ "metadata",
210
+ "name"
209
211
  ],
210
212
  "properties": {
213
+ "_id": {
214
+ "description": "entity identity",
215
+ "type": "string"
216
+ },
217
+ "slug": {
218
+ "description": "entity slug",
219
+ "type": "string"
220
+ },
221
+ "systemName": {
222
+ "type": "string"
223
+ },
224
+ "schemaVersion": {
225
+ "description": "entity's schema version. Used to distinct between different schemas.",
226
+ "type": "string",
227
+ "default": "2022.8.16"
228
+ },
229
+ "name": {
230
+ "description": "entity name",
231
+ "type": "string"
232
+ },
233
+ "isDefault": {
234
+ "description": "Identifies that entity is defaultable",
235
+ "type": "boolean",
236
+ "default": false
237
+ },
211
238
  "formula": {
212
239
  "description": "reduced chemical formula",
213
240
  "type": "string"
@@ -931,33 +958,95 @@
931
958
  }
932
959
  }
933
960
  },
934
- "_id": {
935
- "description": "entity identity",
936
- "type": "string"
937
- },
938
- "slug": {
939
- "description": "entity slug",
940
- "type": "string"
941
- },
942
- "systemName": {
943
- "type": "string"
944
- },
945
- "schemaVersion": {
946
- "description": "entity's schema version. Used to distinct between different schemas.",
947
- "type": "string",
948
- "default": "2022.8.16"
949
- },
950
- "name": {
951
- "description": "entity name",
952
- "type": "string"
953
- },
954
- "isDefault": {
955
- "description": "Identifies that entity is defaultable",
956
- "type": "boolean",
957
- "default": false
958
- },
959
961
  "metadata": {
960
- "type": "object"
962
+ "type": "object",
963
+ "default": {},
964
+ "anyOf": [
965
+ {
966
+ "$schema": "http://json-schema.org/draft-07/schema#",
967
+ "title": "material metadata boundary conditions",
968
+ "type": "object",
969
+ "properties": {
970
+ "boundaryConditions": {
971
+ "type": "object",
972
+ "required": [
973
+ "type",
974
+ "offset"
975
+ ],
976
+ "properties": {
977
+ "type": {
978
+ "type": "string",
979
+ "enum": [
980
+ "pbc",
981
+ "bc1",
982
+ "bc2",
983
+ "bc3"
984
+ ],
985
+ "default": "pbc",
986
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
987
+ },
988
+ "offset": {
989
+ "type": "number"
990
+ }
991
+ }
992
+ }
993
+ },
994
+ "additionalProperties": true
995
+ },
996
+ {
997
+ "$schema": "http://json-schema.org/draft-07/schema#",
998
+ "title": "material metadata slab properties",
999
+ "type": "object",
1000
+ "properties": {
1001
+ "isSlab": {
1002
+ "description": "Whether the material was created as a surface slab",
1003
+ "type": "boolean"
1004
+ },
1005
+ "h": {
1006
+ "description": "Miller index h used to generate the slab",
1007
+ "type": "number"
1008
+ },
1009
+ "k": {
1010
+ "description": "Miller index k used to generate the slab",
1011
+ "type": "number"
1012
+ },
1013
+ "l": {
1014
+ "description": "Miller index l used to generate the slab",
1015
+ "type": "number"
1016
+ },
1017
+ "thickness": {
1018
+ "description": "Slab thickness in number of layers",
1019
+ "type": "number"
1020
+ },
1021
+ "vacuumRatio": {
1022
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1023
+ "type": "number"
1024
+ },
1025
+ "vx": {
1026
+ "description": "Termination vector component along a",
1027
+ "type": "number"
1028
+ },
1029
+ "vy": {
1030
+ "description": "Termination vector component along b",
1031
+ "type": "number"
1032
+ }
1033
+ },
1034
+ "additionalProperties": true
1035
+ },
1036
+ {
1037
+ "$schema": "http://json-schema.org/draft-07/schema#",
1038
+ "title": "material metadata bulk properties",
1039
+ "type": "object",
1040
+ "properties": {
1041
+ "bulkId": {
1042
+ "description": "Source bulk material id used to generate the slab",
1043
+ "type": "string"
1044
+ }
1045
+ },
1046
+ "additionalProperties": true
1047
+ }
1048
+ ],
1049
+ "additionalProperties": true
961
1050
  }
962
1051
  }
963
1052
  },
@@ -1003,9 +1092,36 @@
1003
1092
  "type": "object",
1004
1093
  "required": [
1005
1094
  "basis",
1006
- "lattice"
1095
+ "lattice",
1096
+ "metadata",
1097
+ "name"
1007
1098
  ],
1008
1099
  "properties": {
1100
+ "_id": {
1101
+ "description": "entity identity",
1102
+ "type": "string"
1103
+ },
1104
+ "slug": {
1105
+ "description": "entity slug",
1106
+ "type": "string"
1107
+ },
1108
+ "systemName": {
1109
+ "type": "string"
1110
+ },
1111
+ "schemaVersion": {
1112
+ "description": "entity's schema version. Used to distinct between different schemas.",
1113
+ "type": "string",
1114
+ "default": "2022.8.16"
1115
+ },
1116
+ "name": {
1117
+ "description": "entity name",
1118
+ "type": "string"
1119
+ },
1120
+ "isDefault": {
1121
+ "description": "Identifies that entity is defaultable",
1122
+ "type": "boolean",
1123
+ "default": false
1124
+ },
1009
1125
  "formula": {
1010
1126
  "description": "reduced chemical formula",
1011
1127
  "type": "string"
@@ -1729,33 +1845,95 @@
1729
1845
  }
1730
1846
  }
1731
1847
  },
1732
- "_id": {
1733
- "description": "entity identity",
1734
- "type": "string"
1735
- },
1736
- "slug": {
1737
- "description": "entity slug",
1738
- "type": "string"
1739
- },
1740
- "systemName": {
1741
- "type": "string"
1742
- },
1743
- "schemaVersion": {
1744
- "description": "entity's schema version. Used to distinct between different schemas.",
1745
- "type": "string",
1746
- "default": "2022.8.16"
1747
- },
1748
- "name": {
1749
- "description": "entity name",
1750
- "type": "string"
1751
- },
1752
- "isDefault": {
1753
- "description": "Identifies that entity is defaultable",
1754
- "type": "boolean",
1755
- "default": false
1756
- },
1757
1848
  "metadata": {
1758
- "type": "object"
1849
+ "type": "object",
1850
+ "default": {},
1851
+ "anyOf": [
1852
+ {
1853
+ "$schema": "http://json-schema.org/draft-07/schema#",
1854
+ "title": "material metadata boundary conditions",
1855
+ "type": "object",
1856
+ "properties": {
1857
+ "boundaryConditions": {
1858
+ "type": "object",
1859
+ "required": [
1860
+ "type",
1861
+ "offset"
1862
+ ],
1863
+ "properties": {
1864
+ "type": {
1865
+ "type": "string",
1866
+ "enum": [
1867
+ "pbc",
1868
+ "bc1",
1869
+ "bc2",
1870
+ "bc3"
1871
+ ],
1872
+ "default": "pbc",
1873
+ "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
1874
+ },
1875
+ "offset": {
1876
+ "type": "number"
1877
+ }
1878
+ }
1879
+ }
1880
+ },
1881
+ "additionalProperties": true
1882
+ },
1883
+ {
1884
+ "$schema": "http://json-schema.org/draft-07/schema#",
1885
+ "title": "material metadata slab properties",
1886
+ "type": "object",
1887
+ "properties": {
1888
+ "isSlab": {
1889
+ "description": "Whether the material was created as a surface slab",
1890
+ "type": "boolean"
1891
+ },
1892
+ "h": {
1893
+ "description": "Miller index h used to generate the slab",
1894
+ "type": "number"
1895
+ },
1896
+ "k": {
1897
+ "description": "Miller index k used to generate the slab",
1898
+ "type": "number"
1899
+ },
1900
+ "l": {
1901
+ "description": "Miller index l used to generate the slab",
1902
+ "type": "number"
1903
+ },
1904
+ "thickness": {
1905
+ "description": "Slab thickness in number of layers",
1906
+ "type": "number"
1907
+ },
1908
+ "vacuumRatio": {
1909
+ "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
1910
+ "type": "number"
1911
+ },
1912
+ "vx": {
1913
+ "description": "Termination vector component along a",
1914
+ "type": "number"
1915
+ },
1916
+ "vy": {
1917
+ "description": "Termination vector component along b",
1918
+ "type": "number"
1919
+ }
1920
+ },
1921
+ "additionalProperties": true
1922
+ },
1923
+ {
1924
+ "$schema": "http://json-schema.org/draft-07/schema#",
1925
+ "title": "material metadata bulk properties",
1926
+ "type": "object",
1927
+ "properties": {
1928
+ "bulkId": {
1929
+ "description": "Source bulk material id used to generate the slab",
1930
+ "type": "string"
1931
+ }
1932
+ },
1933
+ "additionalProperties": true
1934
+ }
1935
+ ],
1936
+ "additionalProperties": true
1759
1937
  }
1760
1938
  }
1761
1939
  }