@mat3ra/esse 2024.2.6-0 → 2024.2.19-0

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 (964) hide show
  1. package/.eslintrc.json +9 -1
  2. package/.mocharc.json +5 -0
  3. package/build_schemas.js +7 -32
  4. package/compile_ts.ts +3 -0
  5. package/example/models_directory/re.json +1 -0
  6. package/example/workflow/subworkflow.json +1 -1
  7. package/example/workflow.json +2 -1
  8. package/lib/js/esse/JSONSchemasGenerator.d.ts +20 -0
  9. package/lib/js/esse/JSONSchemasGenerator.js +64 -0
  10. package/lib/js/esse/JSONSchemasInterface.d.ts +31 -0
  11. package/lib/js/esse/JSONSchemasInterface.js +48 -0
  12. package/lib/js/esse/JSONSchemasInterfaceServer.d.ts +9 -0
  13. package/lib/js/esse/JSONSchemasInterfaceServer.js +46 -0
  14. package/lib/js/esse/schemaUtils.d.ts +4 -0
  15. package/lib/js/esse/schemaUtils.js +13 -74
  16. package/lib/js/esse/settings.d.ts +3 -0
  17. package/lib/js/esse/settings.js +9 -21
  18. package/lib/js/esse/types.d.ts +3 -0
  19. package/lib/js/esse/types.js +2 -0
  20. package/lib/js/esse/utils.d.ts +14 -0
  21. package/lib/js/esse/utils.js +42 -62
  22. package/lib/js/example/3pse/file/applications/espresso/7.2/pw.x.json +94 -0
  23. package/lib/js/example/core/abstract/2d_data.json +19 -0
  24. package/lib/js/example/core/abstract/2d_plot.json +26 -0
  25. package/lib/js/example/core/abstract/3d_grid.json +12 -0
  26. package/lib/js/example/core/abstract/3d_tensor.json +17 -0
  27. package/lib/js/example/core/abstract/3d_vector_basis.json +17 -0
  28. package/lib/js/example/core/abstract/point.json +5 -0
  29. package/lib/js/example/core/abstract/vector.json +5 -0
  30. package/lib/js/example/core/primitive/1d_data_series.json +12 -0
  31. package/lib/js/example/core/primitive/3d_lattice.json +8 -0
  32. package/lib/js/example/core/primitive/array_of_3_booleans.json +5 -0
  33. package/lib/js/example/core/primitive/array_of_3_numbers.json +5 -0
  34. package/lib/js/example/core/primitive/array_of_ids.json +8 -0
  35. package/lib/js/example/core/primitive/axis.json +4 -0
  36. package/lib/js/example/core/primitive/scalar.json +3 -0
  37. package/lib/js/example/core/primitive/string.json +3 -0
  38. package/lib/js/example/core/reference/experiment/condition.json +12 -0
  39. package/lib/js/example/core/reference/experiment/location.json +4 -0
  40. package/lib/js/example/core/reference/experiment.json +38 -0
  41. package/lib/js/example/core/reference/literature/name.json +5 -0
  42. package/lib/js/example/core/reference/literature/pages.json +4 -0
  43. package/lib/js/example/core/reference/literature.json +10 -0
  44. package/lib/js/example/core/reference/modeling/exabyte.json +9 -0
  45. package/lib/js/example/core/reference/modeling.json +9 -0
  46. package/lib/js/example/core/reference.json +9 -0
  47. package/lib/js/example/core/reusable/atomic_vectors.json +18 -0
  48. package/lib/js/example/core/reusable/band_gap.json +16 -0
  49. package/lib/js/example/core/reusable/energy.json +5 -0
  50. package/lib/js/example/core/reusable/file_metadata.json +5 -0
  51. package/lib/js/example/core/reusable/object_storage_container_data.json +8 -0
  52. package/lib/js/example/element.json +17 -0
  53. package/lib/js/example/job/compute.json +26 -0
  54. package/lib/js/example/job.json +183 -0
  55. package/lib/js/example/material.json +128 -0
  56. package/lib/js/example/method/categorized_method.json +47 -0
  57. package/lib/js/example/method/method_parameters.json +3 -0
  58. package/lib/js/example/method.json +7 -0
  59. package/lib/js/example/methods_directory/legacy/localorbital.json +4 -0
  60. package/lib/js/example/methods_directory/legacy/pseudopotential.json +4 -0
  61. package/lib/js/example/methods_directory/legacy/regression.json +61 -0
  62. package/lib/js/example/methods_directory/legacy/unknown.json +4 -0
  63. package/lib/js/example/methods_directory/mathematical/cg.json +10 -0
  64. package/lib/js/example/methods_directory/mathematical/regression.json +65 -0
  65. package/lib/js/example/methods_directory/physical/ao/dunning.json +13 -0
  66. package/lib/js/example/methods_directory/physical/psp/file.json +54 -0
  67. package/lib/js/example/methods_directory/physical/psp.json +67 -0
  68. package/lib/js/example/methods_directory/physical/pw.json +9 -0
  69. package/lib/js/example/methods_directory/physical/smearing.json +10 -0
  70. package/lib/js/example/methods_directory/physical/tetrahedron.json +10 -0
  71. package/lib/js/example/model/categorized_model.json +77 -0
  72. package/lib/js/example/model/model_parameters.json +7 -0
  73. package/lib/js/example/model.json +11 -0
  74. package/lib/js/example/models_category/pb/qm/abin/gw.json +7 -0
  75. package/lib/js/example/models_category/pb/qm/dft/ksdft.json +6 -0
  76. package/lib/js/example/models_category/pb/qm/semp.json +5 -0
  77. package/lib/js/example/models_directory/gga.json +15 -0
  78. package/lib/js/example/models_directory/gw.json +15 -0
  79. package/lib/js/example/models_directory/hybrid.json +15 -0
  80. package/lib/js/example/models_directory/lda.json +15 -0
  81. package/lib/js/example/models_directory/legacy/dft.json +12 -0
  82. package/lib/js/example/models_directory/legacy/ml.json +11 -0
  83. package/lib/js/example/models_directory/legacy/unknown.json +11 -0
  84. package/lib/js/example/models_directory/re.json +10 -0
  85. package/lib/js/example/project.json +25 -0
  86. package/lib/js/example/properties_directory/electronic_configuration.json +4 -0
  87. package/lib/js/example/properties_directory/elemental/atomic_radius.json +4 -0
  88. package/lib/js/example/properties_directory/elemental/electronegativity.json +4 -0
  89. package/lib/js/example/properties_directory/elemental/ionization_potential.json +4 -0
  90. package/lib/js/example/properties_directory/non_scalar/band_gaps.json +25 -0
  91. package/lib/js/example/properties_directory/non_scalar/band_structure.json +47 -0
  92. package/lib/js/example/properties_directory/non_scalar/charge_density_profile.json +22 -0
  93. package/lib/js/example/properties_directory/non_scalar/density_of_states.json +55 -0
  94. package/lib/js/example/properties_directory/non_scalar/dielectric_tensor.json +133 -0
  95. package/lib/js/example/properties_directory/non_scalar/file_content.json +13 -0
  96. package/lib/js/example/properties_directory/non_scalar/hubbard_u.json +24 -0
  97. package/lib/js/example/properties_directory/non_scalar/hubbard_v.json +22 -0
  98. package/lib/js/example/properties_directory/non_scalar/hubbard_v_nn.json +24 -0
  99. package/lib/js/example/properties_directory/non_scalar/phonon_dispersions.json +41 -0
  100. package/lib/js/example/properties_directory/non_scalar/phonon_dos.json +37 -0
  101. package/lib/js/example/properties_directory/non_scalar/potential_profile.json +32 -0
  102. package/lib/js/example/properties_directory/non_scalar/reaction_energy_profile.json +30 -0
  103. package/lib/js/example/properties_directory/non_scalar/stress_tensor.json +21 -0
  104. package/lib/js/example/properties_directory/non_scalar/total_energy_contributions.json +44 -0
  105. package/lib/js/example/properties_directory/non_scalar/vibrational_spectrum.json +25 -0
  106. package/lib/js/example/properties_directory/scalar/electron_affinity.json +5 -0
  107. package/lib/js/example/properties_directory/scalar/fermi_energy.json +5 -0
  108. package/lib/js/example/properties_directory/scalar/formation_energy.json +5 -0
  109. package/lib/js/example/properties_directory/scalar/ionization_potential.json +5 -0
  110. package/lib/js/example/properties_directory/scalar/pressure.json +5 -0
  111. package/lib/js/example/properties_directory/scalar/reaction_energy_barrier.json +5 -0
  112. package/lib/js/example/properties_directory/scalar/surface_energy.json +5 -0
  113. package/lib/js/example/properties_directory/scalar/total_energy.json +5 -0
  114. package/lib/js/example/properties_directory/scalar/total_force.json +5 -0
  115. package/lib/js/example/properties_directory/scalar/valence_band_offset.json +5 -0
  116. package/lib/js/example/properties_directory/scalar/zero_point_energy.json +5 -0
  117. package/lib/js/example/properties_directory/structural/atomic_forces.json +22 -0
  118. package/lib/js/example/properties_directory/structural/basis/atomic_constraints.json +21 -0
  119. package/lib/js/example/properties_directory/structural/basis/atomic_coordinate.json +8 -0
  120. package/lib/js/example/properties_directory/structural/basis/atomic_coordinates.json +21 -0
  121. package/lib/js/example/properties_directory/structural/basis/atomic_element.json +4 -0
  122. package/lib/js/example/properties_directory/structural/basis/bonds.json +24 -0
  123. package/lib/js/example/properties_directory/structural/basis.json +46 -0
  124. package/lib/js/example/properties_directory/structural/density.json +5 -0
  125. package/lib/js/example/properties_directory/structural/elemental_ratio.json +5 -0
  126. package/lib/js/example/properties_directory/structural/inchi.json +4 -0
  127. package/lib/js/example/properties_directory/structural/inchi_key.json +4 -0
  128. package/lib/js/example/properties_directory/structural/lattice/lattice_bravais.json +13 -0
  129. package/lib/js/example/properties_directory/structural/lattice/lattice_vectors.json +19 -0
  130. package/lib/js/example/properties_directory/structural/lattice.json +33 -0
  131. package/lib/js/example/properties_directory/structural/magnetic_moments.json +22 -0
  132. package/lib/js/example/properties_directory/structural/molecular_pattern.json +71 -0
  133. package/lib/js/example/properties_directory/structural/p_norm.json +5 -0
  134. package/lib/js/example/properties_directory/structural/symmetry.json +9 -0
  135. package/lib/js/example/properties_directory/structural/volume.json +5 -0
  136. package/lib/js/example/properties_directory/workflow/convergence/electronic.json +15 -0
  137. package/lib/js/example/properties_directory/workflow/convergence/ionic.json +20 -0
  138. package/lib/js/example/properties_directory/workflow/convergence/kpoint.json +22 -0
  139. package/lib/js/example/property/base.json +31 -0
  140. package/lib/js/example/software/application.json +7 -0
  141. package/lib/js/example/software/executable.json +20 -0
  142. package/lib/js/example/software/flavor.json +9 -0
  143. package/lib/js/example/software/template.json +14 -0
  144. package/lib/js/example/software_directory/ml/exabyteml.json +6 -0
  145. package/lib/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +20 -0
  146. package/lib/js/example/software_directory/ml/unit/execution/initialize.json +23 -0
  147. package/lib/js/example/software_directory/ml/unit/execution/score.json +18 -0
  148. package/lib/js/example/software_directory/ml/unit/execution/train.json +29 -0
  149. package/lib/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +14 -0
  150. package/lib/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +26 -0
  151. package/lib/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +13 -0
  152. package/lib/js/example/software_directory/modeling/espresso/arguments.json +5 -0
  153. package/lib/js/example/software_directory/modeling/espresso.json +6 -0
  154. package/lib/js/example/software_directory/modeling/nwchem.json +6 -0
  155. package/lib/js/example/software_directory/modeling/unit/execution.json +19 -0
  156. package/lib/js/example/software_directory/modeling/vasp.json +6 -0
  157. package/lib/js/example/software_directory/scripting/jupyter_lab.json +8 -0
  158. package/lib/js/example/software_directory/scripting/python.json +8 -0
  159. package/lib/js/example/software_directory/scripting/shell.json +8 -0
  160. package/lib/js/example/software_directory/scripting/unit/execution.json +22 -0
  161. package/lib/js/example/system/_material.json +5 -0
  162. package/lib/js/example/system/_parent_job.json +5 -0
  163. package/lib/js/example/system/_project.json +5 -0
  164. package/lib/js/example/system/consistency_check.json +6 -0
  165. package/lib/js/example/system/creator.json +5 -0
  166. package/lib/js/example/system/entity_reference.json +5 -0
  167. package/lib/js/example/system/file_source.json +6 -0
  168. package/lib/js/example/system/message.json +16 -0
  169. package/lib/js/example/system/owner.json +5 -0
  170. package/lib/js/example/workflow/subworkflow.json +93 -0
  171. package/lib/js/example/workflow/unit/assignment.json +19 -0
  172. package/lib/js/example/workflow/unit/condition.json +22 -0
  173. package/lib/js/example/workflow/unit/execution.json +66 -0
  174. package/lib/js/example/workflow/unit/input/_inputItemScope.json +4 -0
  175. package/lib/js/example/workflow/unit/io/api.json +31 -0
  176. package/lib/js/example/workflow/unit/io/db.json +15 -0
  177. package/lib/js/example/workflow/unit/io/object_storage.json +12 -0
  178. package/lib/js/example/workflow/unit/io.json +41 -0
  179. package/lib/js/example/workflow/unit/map.json +16 -0
  180. package/lib/js/example/workflow/unit/processing.json +13 -0
  181. package/lib/js/example/workflow/unit/reduce.json +16 -0
  182. package/lib/js/example/workflow/unit/runtime/runtime_items.json +14 -0
  183. package/lib/js/example/workflow.json +129 -0
  184. package/lib/js/json_include/index.d.ts +20 -0
  185. package/lib/js/json_include/index.js +61 -97
  186. package/lib/js/json_include/settings.d.ts +3 -0
  187. package/lib/js/json_include/settings.js +4 -11
  188. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +72 -0
  189. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +30 -0
  190. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +89 -0
  191. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +54 -0
  192. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +181 -0
  193. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +163 -0
  194. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +219 -0
  195. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +216 -0
  196. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +87 -0
  197. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +652 -0
  198. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +1776 -0
  199. package/lib/js/schema/core/abstract/2d_data.json +31 -0
  200. package/lib/js/schema/core/abstract/2d_plot.json +74 -0
  201. package/lib/js/schema/core/abstract/3d_grid.json +32 -0
  202. package/lib/js/schema/core/abstract/3d_tensor.json +18 -0
  203. package/lib/js/schema/core/abstract/3d_vector_basis.json +43 -0
  204. package/lib/js/schema/core/abstract/point.json +11 -0
  205. package/lib/js/schema/core/abstract/vector.json +27 -0
  206. package/lib/js/schema/core/primitive/1d_data_series.json +16 -0
  207. package/lib/js/schema/core/primitive/3d_lattice.json +40 -0
  208. package/lib/js/schema/core/primitive/array_of_3_booleans.json +11 -0
  209. package/lib/js/schema/core/primitive/array_of_3_numbers.json +11 -0
  210. package/lib/js/schema/core/primitive/array_of_ids.json +16 -0
  211. package/lib/js/schema/core/primitive/array_of_strings.json +11 -0
  212. package/lib/js/schema/core/primitive/axis.json +19 -0
  213. package/lib/js/schema/core/primitive/group_info.json +16 -0
  214. package/lib/js/schema/core/primitive/integer_one_or_zero.json +8 -0
  215. package/lib/js/schema/core/primitive/linked_list/base_node.json +36 -0
  216. package/lib/js/schema/core/primitive/linked_list/named_node.json +40 -0
  217. package/lib/js/schema/core/primitive/linked_list/named_node_in_group.json +48 -0
  218. package/lib/js/schema/core/primitive/linked_list/node_with_type.json +39 -0
  219. package/lib/js/schema/core/primitive/linked_list.json +171 -0
  220. package/lib/js/schema/core/primitive/scalar.json +14 -0
  221. package/lib/js/schema/core/primitive/slugified_entry.json +21 -0
  222. package/lib/js/schema/core/primitive/slugified_entry_or_slug.json +31 -0
  223. package/lib/js/schema/core/primitive/string.json +14 -0
  224. package/lib/js/schema/core/reference/exabyte.json +19 -0
  225. package/lib/js/schema/core/reference/experiment/condition.json +31 -0
  226. package/lib/js/schema/core/reference/experiment/location.json +20 -0
  227. package/lib/js/schema/core/reference/experiment.json +249 -0
  228. package/lib/js/schema/core/reference/literature/name.json +24 -0
  229. package/lib/js/schema/core/reference/literature/pages.json +17 -0
  230. package/lib/js/schema/core/reference/literature.json +131 -0
  231. package/lib/js/schema/core/reference/modeling/exabyte.json +46 -0
  232. package/lib/js/schema/core/reference/modeling.json +52 -0
  233. package/lib/js/schema/core/reference.json +436 -0
  234. package/lib/js/schema/core/reusable/atomic_data/per_orbital.json +22 -0
  235. package/lib/js/schema/core/reusable/atomic_data/per_orbital_pair.json +39 -0
  236. package/lib/js/schema/core/reusable/atomic_data/value_number.json +13 -0
  237. package/lib/js/schema/core/reusable/atomic_data/value_string.json +13 -0
  238. package/lib/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +26 -0
  239. package/lib/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +43 -0
  240. package/lib/js/schema/core/reusable/atomic_orbital.json +32 -0
  241. package/lib/js/schema/core/reusable/atomic_scalars.json +29 -0
  242. package/lib/js/schema/core/reusable/atomic_strings.json +19 -0
  243. package/lib/js/schema/core/reusable/atomic_vectors.json +42 -0
  244. package/lib/js/schema/core/reusable/band_gap.json +64 -0
  245. package/lib/js/schema/core/reusable/categories.json +159 -0
  246. package/lib/js/schema/core/reusable/category_path.json +7 -0
  247. package/lib/js/schema/core/reusable/dielectric_tensor_component.json +46 -0
  248. package/lib/js/schema/core/reusable/energy.json +39 -0
  249. package/lib/js/schema/core/reusable/file_metadata.json +21 -0
  250. package/lib/js/schema/core/reusable/frequency_function_matrix.json +30 -0
  251. package/lib/js/schema/core/reusable/object_storage_container_data.json +38 -0
  252. package/lib/js/schema/definitions/units.json +103 -0
  253. package/lib/js/schema/element.json +103 -0
  254. package/lib/js/schema/in_memory_entity/base.json +65 -0
  255. package/lib/js/schema/in_memory_entity/defaultable.json +70 -0
  256. package/lib/js/schema/in_memory_entity/named.json +69 -0
  257. package/lib/js/schema/in_memory_entity/named_defaultable.json +74 -0
  258. package/lib/js/schema/in_memory_entity/named_defaultable_has_metadata.json +77 -0
  259. package/lib/js/schema/in_memory_entity/named_defaultable_runtime_items.json +194 -0
  260. package/lib/js/schema/job/base.json +376 -0
  261. package/lib/js/schema/job/compute.json +176 -0
  262. package/lib/js/schema/job.json +6868 -0
  263. package/lib/js/schema/material/conventional.json +11 -0
  264. package/lib/js/schema/material.json +624 -0
  265. package/lib/js/schema/method/categorized_method.json +221 -0
  266. package/lib/js/schema/method/method_parameters.json +47 -0
  267. package/lib/js/schema/method/unit_method.json +191 -0
  268. package/lib/js/schema/method.json +28 -0
  269. package/lib/js/schema/methods_category/mathematical/diff/enum_options.json +8 -0
  270. package/lib/js/schema/methods_category/mathematical/diff/fd.json +165 -0
  271. package/lib/js/schema/methods_category/mathematical/diff.json +162 -0
  272. package/lib/js/schema/methods_category/mathematical/discr/enum_options.json +8 -0
  273. package/lib/js/schema/methods_category/mathematical/discr/mesh/enum_options.json +18 -0
  274. package/lib/js/schema/methods_category/mathematical/discr/mesh/hybrid.json +168 -0
  275. package/lib/js/schema/methods_category/mathematical/discr/mesh/nstruct.json +168 -0
  276. package/lib/js/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +171 -0
  277. package/lib/js/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +8 -0
  278. package/lib/js/schema/methods_category/mathematical/discr/mesh/struct.json +168 -0
  279. package/lib/js/schema/methods_category/mathematical/discr/mesh.json +165 -0
  280. package/lib/js/schema/methods_category/mathematical/discr.json +162 -0
  281. package/lib/js/schema/methods_category/mathematical/enum_options.json +45 -0
  282. package/lib/js/schema/methods_category/mathematical/fapprx/basisexp.json +165 -0
  283. package/lib/js/schema/methods_category/mathematical/fapprx/enum_options.json +13 -0
  284. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +18 -0
  285. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/lin.json +168 -0
  286. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/poly.json +168 -0
  287. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/spline.json +168 -0
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  884. package/schema/system/database_source.json +6 -8
  885. package/schema/system/defaultable.json +2 -1
  886. package/schema/system/description.json +2 -1
  887. package/schema/system/entity_reference.json +2 -1
  888. package/schema/system/file_source.json +1 -1
  889. package/schema/system/history.json +2 -1
  890. package/schema/system/in_set.json +2 -1
  891. package/schema/system/is_multi_material.json +2 -1
  892. package/schema/system/is_outdated.json +2 -1
  893. package/schema/system/job_extended.json +2 -1
  894. package/schema/system/message.json +2 -1
  895. package/schema/system/metadata.json +2 -1
  896. package/schema/system/name.json +2 -1
  897. package/schema/system/owner.json +2 -1
  898. package/schema/system/path.json +1 -1
  899. package/schema/system/path_entity.json +1 -1
  900. package/schema/system/schema_version.json +2 -1
  901. package/schema/system/scope.json +2 -1
  902. package/schema/system/set.json +2 -1
  903. package/schema/system/sharing.json +2 -1
  904. package/schema/system/soft_removable.json +2 -1
  905. package/schema/system/status.json +2 -1
  906. package/schema/system/tags.json +2 -1
  907. package/schema/system/timestampable.json +2 -1
  908. package/schema/system/use_values.json +2 -1
  909. package/schema/workflow/base.json +1 -1
  910. package/schema/workflow/base_flow.json +9 -2
  911. package/schema/workflow/scope.json +1 -1
  912. package/schema/workflow/subworkflow/unit.json +35 -0
  913. package/schema/workflow/subworkflow.json +2 -2
  914. package/schema/workflow/unit/assertion.json +2 -2
  915. package/schema/workflow/unit/assignment.json +16 -3
  916. package/schema/workflow/unit/base.json +68 -0
  917. package/schema/workflow/unit/condition.json +2 -2
  918. package/schema/workflow/unit/execution.json +2 -2
  919. package/schema/workflow/unit/input/_input.json +1 -1
  920. package/schema/workflow/unit/input/_inputItem.json +1 -1
  921. package/schema/workflow/unit/input/_inputItemId.json +2 -4
  922. package/schema/workflow/unit/input/_inputItemScope.json +1 -1
  923. package/schema/workflow/unit/input/_map_input/values.json +11 -0
  924. package/schema/workflow/unit/input/_map_input.json +36 -0
  925. package/schema/workflow/unit/io/api.json +1 -1
  926. package/schema/workflow/unit/io/db.json +1 -1
  927. package/schema/workflow/unit/io/object_storage.json +2 -2
  928. package/schema/workflow/unit/io.json +2 -2
  929. package/schema/workflow/unit/map.json +2 -2
  930. package/schema/workflow/unit/processing.json +2 -2
  931. package/schema/workflow/unit/reduce.json +2 -2
  932. package/schema/workflow/unit/runtime/_runtime_item_full_object.json +1 -1
  933. package/schema/workflow/unit/runtime/_runtime_item_name_object.json +1 -1
  934. package/schema/workflow/unit/runtime/_runtime_item_string.json +1 -1
  935. package/schema/workflow/unit/runtime/runtime_item.json +1 -1
  936. package/schema/workflow/unit/runtime/runtime_items.json +1 -1
  937. package/schema/workflow/unit/subworkflow.json +18 -0
  938. package/schema/workflow/unit.json +22 -46
  939. package/schema/workflow.json +2 -30
  940. package/set_schema_ids.ts +3 -0
  941. package/src/js/esse/JSONSchemasGenerator.ts +94 -0
  942. package/src/js/esse/JSONSchemasInterface.ts +56 -0
  943. package/src/js/esse/JSONSchemasInterfaceServer.ts +49 -0
  944. package/src/js/esse/schemaUtils.ts +28 -0
  945. package/src/js/esse/types.ts +3 -0
  946. package/src/js/esse/utils.ts +72 -0
  947. package/src/js/json_include/{index.js → index.ts} +22 -21
  948. package/src/js/scripts/compileTs.ts +84 -0
  949. package/src/js/scripts/{createEnumsFromYaml.mjs → createEnumsFromYaml.ts} +5 -19
  950. package/src/js/scripts/setSchemaIds.ts +28 -0
  951. package/src/js/utils/ajv.ts +119 -0
  952. package/src/js/utils/common.ts +15 -0
  953. package/src/js/utils/filesystem.ts +34 -0
  954. package/tsconfig.json +34 -0
  955. package/example/workflow/unit.json +0 -8
  956. package/lib/js/esse/index.js +0 -101
  957. package/lib/js/json_include/utils.js +0 -22
  958. package/src/js/esse/index.js +0 -57
  959. package/src/js/esse/schemaUtils.js +0 -45
  960. package/src/js/esse/utils.js +0 -52
  961. package/src/js/json_include/utils.js +0 -11
  962. package/src/js/scripts/setSchemaIds.mjs +0 -34
  963. /package/src/js/esse/{settings.js → settings.ts} +0 -0
  964. /package/src/js/json_include/{settings.js → settings.ts} +0 -0
@@ -0,0 +1,3292 @@
1
+ {
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+ "$id": "workflow/unit",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "workflow unit schema",
5
+ "type": "object",
6
+ "oneOf": [
7
+ {
8
+ "$schema": "http://json-schema.org/draft-07/schema#",
9
+ "title": "data IO unit schema",
10
+ "type": "object",
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+ "required": [
12
+ "flowchartId",
13
+ "input",
14
+ "source",
15
+ "subtype",
16
+ "type"
17
+ ],
18
+ "additionalProperties": true,
19
+ "properties": {
20
+ "type": {
21
+ "enum": [
22
+ "io"
23
+ ],
24
+ "description": "type of the unit",
25
+ "type": "string"
26
+ },
27
+ "subtype": {
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+ "enum": [
29
+ "input",
30
+ "output",
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+ "dataFrame"
32
+ ]
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+ },
34
+ "source": {
35
+ "enum": [
36
+ "api",
37
+ "db",
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+ "object_storage"
39
+ ]
40
+ },
41
+ "input": {
42
+ "type": "array",
43
+ "items": {
44
+ "anyOf": [
45
+ {
46
+ "$schema": "http://json-schema.org/draft-07/schema#",
47
+ "title": "data IO rest API input schema",
48
+ "type": "object",
49
+ "properties": {
50
+ "endpoint": {
51
+ "description": "rest API endpoint",
52
+ "type": "string"
53
+ },
54
+ "endpoint_options": {
55
+ "description": "rest API endpoint options",
56
+ "type": "object"
57
+ },
58
+ "name": {
59
+ "description": "the name of the variable in local scope to save the data under",
60
+ "type": "string"
61
+ }
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+ },
63
+ "required": [
64
+ "endpoint",
65
+ "endpoint_options"
66
+ ]
67
+ },
68
+ {
69
+ "$schema": "http://json-schema.org/draft-07/schema#",
70
+ "title": "data IO database input/output schema",
71
+ "type": "object",
72
+ "oneOf": [
73
+ {
74
+ "properties": {
75
+ "ids": {
76
+ "description": "IDs of item to retrieve from db",
77
+ "type": "array",
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+ "items": {
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+ "type": "string"
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+ }
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+ }
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+ },
83
+ "required": [
84
+ "ids"
85
+ ]
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+ },
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+ {
88
+ "properties": {
89
+ "collection": {
90
+ "description": "db collection name",
91
+ "type": "string"
92
+ },
93
+ "draft": {
94
+ "description": "whether the result should be saved as draft",
95
+ "type": "boolean",
96
+ "default": true
97
+ }
98
+ },
99
+ "required": [
100
+ "collection",
101
+ "draft"
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+ ]
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+ }
104
+ ]
105
+ },
106
+ {
107
+ "$schema": "http://json-schema.org/draft-07/schema#",
108
+ "title": "object_storage io schema",
109
+ "type": "object",
110
+ "required": [
111
+ "objectData",
112
+ "basename"
113
+ ],
114
+ "properties": {
115
+ "objectData": {
116
+ "$schema": "http://json-schema.org/draft-07/schema#",
117
+ "title": "Object Storage Container Data",
118
+ "type": "object",
119
+ "required": [
120
+ "CONTAINER",
121
+ "NAME",
122
+ "PROVIDER",
123
+ "REGION"
124
+ ],
125
+ "properties": {
126
+ "CONTAINER": {
127
+ "description": "Object storage container for the file",
128
+ "type": "string"
129
+ },
130
+ "NAME": {
131
+ "description": "Name of the file inside the object storage bucket",
132
+ "type": "string"
133
+ },
134
+ "PROVIDER": {
135
+ "description": "Object storage provider",
136
+ "type": "string"
137
+ },
138
+ "REGION": {
139
+ "description": "Region for the object container specified in Container",
140
+ "type": "string"
141
+ },
142
+ "SIZE": {
143
+ "description": "Size of the file in bytes",
144
+ "type": "integer"
145
+ },
146
+ "TIMESTAMP": {
147
+ "description": "Unix timestamp showing when the file was last modified",
148
+ "type": "string"
149
+ }
150
+ }
151
+ },
152
+ "overwrite": {
153
+ "description": "if a file with the same filename already exists, whether to overwrite the old file",
154
+ "type": "boolean",
155
+ "default": false
156
+ },
157
+ "pathname": {
158
+ "description": "Relative path to the directory that contains the file.",
159
+ "type": "string"
160
+ },
161
+ "basename": {
162
+ "description": "Basename of the file",
163
+ "type": "string",
164
+ "$comment": "isGenerative:true"
165
+ },
166
+ "filetype": {
167
+ "description": "What kind of file this is, e.g. image / text",
168
+ "type": "string"
169
+ }
170
+ }
171
+ }
172
+ ]
173
+ }
174
+ },
175
+ "_id": {
176
+ "type": "string",
177
+ "description": "entity identity"
178
+ },
179
+ "isDraft": {
180
+ "type": "boolean"
181
+ },
182
+ "name": {
183
+ "description": "name of the unit. e.g. pw_scf",
184
+ "type": "string"
185
+ },
186
+ "status": {
187
+ "description": "Status of the unit.",
188
+ "type": "string",
189
+ "enum": [
190
+ "idle",
191
+ "active",
192
+ "warning",
193
+ "error",
194
+ "finished"
195
+ ]
196
+ },
197
+ "head": {
198
+ "description": "Whether this unit is the first one to be executed.",
199
+ "type": "boolean"
200
+ },
201
+ "flowchartId": {
202
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
203
+ "type": "string"
204
+ },
205
+ "next": {
206
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
207
+ "type": "string"
208
+ },
209
+ "enableRender": {
210
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
211
+ "type": "boolean"
212
+ },
213
+ "context": {
214
+ "type": "object"
215
+ },
216
+ "slug": {
217
+ "description": "entity slug",
218
+ "type": "string"
219
+ },
220
+ "systemName": {
221
+ "type": "string"
222
+ },
223
+ "consistencyChecks": {
224
+ "type": "array",
225
+ "items": {
226
+ "$schema": "http://json-schema.org/draft-07/schema#",
227
+ "title": "consistency check",
228
+ "type": "object",
229
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
230
+ "required": [
231
+ "key",
232
+ "name",
233
+ "severity",
234
+ "message"
235
+ ],
236
+ "properties": {
237
+ "key": {
238
+ "type": "string",
239
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
240
+ },
241
+ "name": {
242
+ "enum": [
243
+ "default",
244
+ "atomsTooClose",
245
+ "atomsOverlap"
246
+ ],
247
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
248
+ },
249
+ "severity": {
250
+ "enum": [
251
+ "info",
252
+ "warning",
253
+ "error"
254
+ ],
255
+ "description": "Severity level of the problem, which is used in UI to differentiate."
256
+ },
257
+ "message": {
258
+ "type": "string",
259
+ "description": "Message generated by the consistency check describing the problem."
260
+ }
261
+ }
262
+ }
263
+ },
264
+ "schemaVersion": {
265
+ "description": "entity's schema version. Used to distinct between different schemas.",
266
+ "type": "string",
267
+ "default": "2022.8.16"
268
+ },
269
+ "isDefault": {
270
+ "description": "Identifies that entity is defaultable",
271
+ "type": "boolean",
272
+ "default": false
273
+ },
274
+ "preProcessors": {
275
+ "description": "names of the pre-processors for this calculation",
276
+ "type": "array",
277
+ "items": {
278
+ "$schema": "http://json-schema.org/draft-07/schema#",
279
+ "title": "runtime item schema",
280
+ "oneOf": [
281
+ {
282
+ "$schema": "http://json-schema.org/draft-07/schema#",
283
+ "title": "name result schema",
284
+ "type": "object",
285
+ "properties": {
286
+ "name": {
287
+ "description": "The name of this item. e.g. scf_accuracy",
288
+ "type": "string"
289
+ }
290
+ },
291
+ "required": [
292
+ "name"
293
+ ]
294
+ },
295
+ {
296
+ "$schema": "http://json-schema.org/draft-07/schema#",
297
+ "title": "RuntimeItemString",
298
+ "description": "name of runtime item in shortened notation",
299
+ "type": "string"
300
+ }
301
+ ]
302
+ }
303
+ },
304
+ "postProcessors": {
305
+ "description": "names of the post-processors for this calculation",
306
+ "type": "array",
307
+ "items": {
308
+ "$schema": "http://json-schema.org/draft-07/schema#",
309
+ "title": "runtime item schema",
310
+ "oneOf": [
311
+ {
312
+ "$schema": "http://json-schema.org/draft-07/schema#",
313
+ "title": "name result schema",
314
+ "type": "object",
315
+ "properties": {
316
+ "name": {
317
+ "description": "The name of this item. e.g. scf_accuracy",
318
+ "type": "string"
319
+ }
320
+ },
321
+ "required": [
322
+ "name"
323
+ ]
324
+ },
325
+ {
326
+ "$schema": "http://json-schema.org/draft-07/schema#",
327
+ "title": "RuntimeItemString",
328
+ "description": "name of runtime item in shortened notation",
329
+ "type": "string"
330
+ }
331
+ ]
332
+ }
333
+ },
334
+ "monitors": {
335
+ "description": "names of the monitors for this calculation",
336
+ "type": "array",
337
+ "items": {
338
+ "$schema": "http://json-schema.org/draft-07/schema#",
339
+ "title": "runtime item schema",
340
+ "oneOf": [
341
+ {
342
+ "$schema": "http://json-schema.org/draft-07/schema#",
343
+ "title": "name result schema",
344
+ "type": "object",
345
+ "properties": {
346
+ "name": {
347
+ "description": "The name of this item. e.g. scf_accuracy",
348
+ "type": "string"
349
+ }
350
+ },
351
+ "required": [
352
+ "name"
353
+ ]
354
+ },
355
+ {
356
+ "$schema": "http://json-schema.org/draft-07/schema#",
357
+ "title": "RuntimeItemString",
358
+ "description": "name of runtime item in shortened notation",
359
+ "type": "string"
360
+ }
361
+ ]
362
+ }
363
+ },
364
+ "results": {
365
+ "description": "names of the results for this calculation",
366
+ "type": "array",
367
+ "items": {
368
+ "$schema": "http://json-schema.org/draft-07/schema#",
369
+ "title": "runtime item schema",
370
+ "oneOf": [
371
+ {
372
+ "$schema": "http://json-schema.org/draft-07/schema#",
373
+ "title": "name result schema",
374
+ "type": "object",
375
+ "properties": {
376
+ "name": {
377
+ "description": "The name of this item. e.g. scf_accuracy",
378
+ "type": "string"
379
+ }
380
+ },
381
+ "required": [
382
+ "name"
383
+ ]
384
+ },
385
+ {
386
+ "$schema": "http://json-schema.org/draft-07/schema#",
387
+ "title": "RuntimeItemString",
388
+ "description": "name of runtime item in shortened notation",
389
+ "type": "string"
390
+ }
391
+ ]
392
+ }
393
+ },
394
+ "tags": {
395
+ "description": "entity tags",
396
+ "type": "array",
397
+ "items": {
398
+ "type": "string"
399
+ }
400
+ },
401
+ "statusTrack": {
402
+ "type": "array",
403
+ "items": {
404
+ "type": "object",
405
+ "required": [
406
+ "trackedAt",
407
+ "status"
408
+ ],
409
+ "properties": {
410
+ "trackedAt": {
411
+ "type": "number"
412
+ },
413
+ "status": {
414
+ "type": "string"
415
+ },
416
+ "repetition": {
417
+ "type": "number"
418
+ }
419
+ }
420
+ }
421
+ }
422
+ }
423
+ },
424
+ {
425
+ "$schema": "http://json-schema.org/draft-07/schema#",
426
+ "title": "reduce unit schema",
427
+ "type": "object",
428
+ "required": [
429
+ "flowchartId",
430
+ "input",
431
+ "mapFlowchartId",
432
+ "type"
433
+ ],
434
+ "additionalProperties": true,
435
+ "properties": {
436
+ "type": {
437
+ "enum": [
438
+ "reduce"
439
+ ],
440
+ "description": "type of the unit",
441
+ "type": "string"
442
+ },
443
+ "mapFlowchartId": {
444
+ "description": "corresponding map unit flowchart ID",
445
+ "type": "string"
446
+ },
447
+ "input": {
448
+ "description": "input information for reduce unit",
449
+ "type": "array",
450
+ "items": {
451
+ "type": "object",
452
+ "required": [
453
+ "operation",
454
+ "arguments"
455
+ ],
456
+ "properties": {
457
+ "operation": {
458
+ "description": "reduce operation, e.g. aggregate",
459
+ "type": "string"
460
+ },
461
+ "arguments": {
462
+ "description": "arguments which are passed to reduce operation function",
463
+ "type": "array",
464
+ "items": {
465
+ "type": "string"
466
+ }
467
+ }
468
+ }
469
+ }
470
+ },
471
+ "_id": {
472
+ "type": "string",
473
+ "description": "entity identity"
474
+ },
475
+ "isDraft": {
476
+ "type": "boolean"
477
+ },
478
+ "name": {
479
+ "description": "name of the unit. e.g. pw_scf",
480
+ "type": "string"
481
+ },
482
+ "status": {
483
+ "description": "Status of the unit.",
484
+ "type": "string",
485
+ "enum": [
486
+ "idle",
487
+ "active",
488
+ "warning",
489
+ "error",
490
+ "finished"
491
+ ]
492
+ },
493
+ "head": {
494
+ "description": "Whether this unit is the first one to be executed.",
495
+ "type": "boolean"
496
+ },
497
+ "flowchartId": {
498
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
499
+ "type": "string"
500
+ },
501
+ "next": {
502
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
503
+ "type": "string"
504
+ },
505
+ "enableRender": {
506
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
507
+ "type": "boolean"
508
+ },
509
+ "context": {
510
+ "type": "object"
511
+ },
512
+ "slug": {
513
+ "description": "entity slug",
514
+ "type": "string"
515
+ },
516
+ "systemName": {
517
+ "type": "string"
518
+ },
519
+ "consistencyChecks": {
520
+ "type": "array",
521
+ "items": {
522
+ "$schema": "http://json-schema.org/draft-07/schema#",
523
+ "title": "consistency check",
524
+ "type": "object",
525
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
526
+ "required": [
527
+ "key",
528
+ "name",
529
+ "severity",
530
+ "message"
531
+ ],
532
+ "properties": {
533
+ "key": {
534
+ "type": "string",
535
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
536
+ },
537
+ "name": {
538
+ "enum": [
539
+ "default",
540
+ "atomsTooClose",
541
+ "atomsOverlap"
542
+ ],
543
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
544
+ },
545
+ "severity": {
546
+ "enum": [
547
+ "info",
548
+ "warning",
549
+ "error"
550
+ ],
551
+ "description": "Severity level of the problem, which is used in UI to differentiate."
552
+ },
553
+ "message": {
554
+ "type": "string",
555
+ "description": "Message generated by the consistency check describing the problem."
556
+ }
557
+ }
558
+ }
559
+ },
560
+ "schemaVersion": {
561
+ "description": "entity's schema version. Used to distinct between different schemas.",
562
+ "type": "string",
563
+ "default": "2022.8.16"
564
+ },
565
+ "isDefault": {
566
+ "description": "Identifies that entity is defaultable",
567
+ "type": "boolean",
568
+ "default": false
569
+ },
570
+ "preProcessors": {
571
+ "description": "names of the pre-processors for this calculation",
572
+ "type": "array",
573
+ "items": {
574
+ "$schema": "http://json-schema.org/draft-07/schema#",
575
+ "title": "runtime item schema",
576
+ "oneOf": [
577
+ {
578
+ "$schema": "http://json-schema.org/draft-07/schema#",
579
+ "title": "name result schema",
580
+ "type": "object",
581
+ "properties": {
582
+ "name": {
583
+ "description": "The name of this item. e.g. scf_accuracy",
584
+ "type": "string"
585
+ }
586
+ },
587
+ "required": [
588
+ "name"
589
+ ]
590
+ },
591
+ {
592
+ "$schema": "http://json-schema.org/draft-07/schema#",
593
+ "title": "RuntimeItemString",
594
+ "description": "name of runtime item in shortened notation",
595
+ "type": "string"
596
+ }
597
+ ]
598
+ }
599
+ },
600
+ "postProcessors": {
601
+ "description": "names of the post-processors for this calculation",
602
+ "type": "array",
603
+ "items": {
604
+ "$schema": "http://json-schema.org/draft-07/schema#",
605
+ "title": "runtime item schema",
606
+ "oneOf": [
607
+ {
608
+ "$schema": "http://json-schema.org/draft-07/schema#",
609
+ "title": "name result schema",
610
+ "type": "object",
611
+ "properties": {
612
+ "name": {
613
+ "description": "The name of this item. e.g. scf_accuracy",
614
+ "type": "string"
615
+ }
616
+ },
617
+ "required": [
618
+ "name"
619
+ ]
620
+ },
621
+ {
622
+ "$schema": "http://json-schema.org/draft-07/schema#",
623
+ "title": "RuntimeItemString",
624
+ "description": "name of runtime item in shortened notation",
625
+ "type": "string"
626
+ }
627
+ ]
628
+ }
629
+ },
630
+ "monitors": {
631
+ "description": "names of the monitors for this calculation",
632
+ "type": "array",
633
+ "items": {
634
+ "$schema": "http://json-schema.org/draft-07/schema#",
635
+ "title": "runtime item schema",
636
+ "oneOf": [
637
+ {
638
+ "$schema": "http://json-schema.org/draft-07/schema#",
639
+ "title": "name result schema",
640
+ "type": "object",
641
+ "properties": {
642
+ "name": {
643
+ "description": "The name of this item. e.g. scf_accuracy",
644
+ "type": "string"
645
+ }
646
+ },
647
+ "required": [
648
+ "name"
649
+ ]
650
+ },
651
+ {
652
+ "$schema": "http://json-schema.org/draft-07/schema#",
653
+ "title": "RuntimeItemString",
654
+ "description": "name of runtime item in shortened notation",
655
+ "type": "string"
656
+ }
657
+ ]
658
+ }
659
+ },
660
+ "results": {
661
+ "description": "names of the results for this calculation",
662
+ "type": "array",
663
+ "items": {
664
+ "$schema": "http://json-schema.org/draft-07/schema#",
665
+ "title": "runtime item schema",
666
+ "oneOf": [
667
+ {
668
+ "$schema": "http://json-schema.org/draft-07/schema#",
669
+ "title": "name result schema",
670
+ "type": "object",
671
+ "properties": {
672
+ "name": {
673
+ "description": "The name of this item. e.g. scf_accuracy",
674
+ "type": "string"
675
+ }
676
+ },
677
+ "required": [
678
+ "name"
679
+ ]
680
+ },
681
+ {
682
+ "$schema": "http://json-schema.org/draft-07/schema#",
683
+ "title": "RuntimeItemString",
684
+ "description": "name of runtime item in shortened notation",
685
+ "type": "string"
686
+ }
687
+ ]
688
+ }
689
+ },
690
+ "tags": {
691
+ "description": "entity tags",
692
+ "type": "array",
693
+ "items": {
694
+ "type": "string"
695
+ }
696
+ },
697
+ "statusTrack": {
698
+ "type": "array",
699
+ "items": {
700
+ "type": "object",
701
+ "required": [
702
+ "trackedAt",
703
+ "status"
704
+ ],
705
+ "properties": {
706
+ "trackedAt": {
707
+ "type": "number"
708
+ },
709
+ "status": {
710
+ "type": "string"
711
+ },
712
+ "repetition": {
713
+ "type": "number"
714
+ }
715
+ }
716
+ }
717
+ }
718
+ }
719
+ },
720
+ {
721
+ "$schema": "http://json-schema.org/draft-07/schema#",
722
+ "title": "condition unit schema",
723
+ "type": "object",
724
+ "required": [
725
+ "else",
726
+ "flowchartId",
727
+ "input",
728
+ "maxOccurrences",
729
+ "statement",
730
+ "then",
731
+ "type"
732
+ ],
733
+ "additionalProperties": true,
734
+ "properties": {
735
+ "type": {
736
+ "enum": [
737
+ "condition"
738
+ ],
739
+ "description": "type of the unit",
740
+ "type": "string"
741
+ },
742
+ "input": {
743
+ "description": "Input information for condition.",
744
+ "type": "array",
745
+ "items": {
746
+ "$schema": "http://json-schema.org/draft-07/schema#",
747
+ "title": "workflow unit input schema",
748
+ "type": "object",
749
+ "required": [
750
+ "scope",
751
+ "name"
752
+ ],
753
+ "properties": {
754
+ "scope": {
755
+ "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
756
+ "type": "string"
757
+ },
758
+ "name": {
759
+ "description": "Name of the input data. e.g. total_energy",
760
+ "type": "string"
761
+ }
762
+ }
763
+ }
764
+ },
765
+ "statement": {
766
+ "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'",
767
+ "type": "string"
768
+ },
769
+ "then": {
770
+ "description": "Flowchart ID reference for `then` part of the condition.",
771
+ "type": "string"
772
+ },
773
+ "else": {
774
+ "description": "Flowchart ID reference for `else` part of the condition.",
775
+ "type": "string"
776
+ },
777
+ "maxOccurrences": {
778
+ "description": "Maximum occurrence of the condition, usable for loops.",
779
+ "type": "integer"
780
+ },
781
+ "throwException": {
782
+ "description": "Throw exception on reaching to maximum occurence.",
783
+ "type": "boolean"
784
+ },
785
+ "_id": {
786
+ "type": "string",
787
+ "description": "entity identity"
788
+ },
789
+ "isDraft": {
790
+ "type": "boolean"
791
+ },
792
+ "name": {
793
+ "description": "name of the unit. e.g. pw_scf",
794
+ "type": "string"
795
+ },
796
+ "status": {
797
+ "description": "Status of the unit.",
798
+ "type": "string",
799
+ "enum": [
800
+ "idle",
801
+ "active",
802
+ "warning",
803
+ "error",
804
+ "finished"
805
+ ]
806
+ },
807
+ "head": {
808
+ "description": "Whether this unit is the first one to be executed.",
809
+ "type": "boolean"
810
+ },
811
+ "flowchartId": {
812
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
813
+ "type": "string"
814
+ },
815
+ "next": {
816
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
817
+ "type": "string"
818
+ },
819
+ "enableRender": {
820
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
821
+ "type": "boolean"
822
+ },
823
+ "context": {
824
+ "type": "object"
825
+ },
826
+ "slug": {
827
+ "description": "entity slug",
828
+ "type": "string"
829
+ },
830
+ "systemName": {
831
+ "type": "string"
832
+ },
833
+ "consistencyChecks": {
834
+ "type": "array",
835
+ "items": {
836
+ "$schema": "http://json-schema.org/draft-07/schema#",
837
+ "title": "consistency check",
838
+ "type": "object",
839
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
840
+ "required": [
841
+ "key",
842
+ "name",
843
+ "severity",
844
+ "message"
845
+ ],
846
+ "properties": {
847
+ "key": {
848
+ "type": "string",
849
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
850
+ },
851
+ "name": {
852
+ "enum": [
853
+ "default",
854
+ "atomsTooClose",
855
+ "atomsOverlap"
856
+ ],
857
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
858
+ },
859
+ "severity": {
860
+ "enum": [
861
+ "info",
862
+ "warning",
863
+ "error"
864
+ ],
865
+ "description": "Severity level of the problem, which is used in UI to differentiate."
866
+ },
867
+ "message": {
868
+ "type": "string",
869
+ "description": "Message generated by the consistency check describing the problem."
870
+ }
871
+ }
872
+ }
873
+ },
874
+ "schemaVersion": {
875
+ "description": "entity's schema version. Used to distinct between different schemas.",
876
+ "type": "string",
877
+ "default": "2022.8.16"
878
+ },
879
+ "isDefault": {
880
+ "description": "Identifies that entity is defaultable",
881
+ "type": "boolean",
882
+ "default": false
883
+ },
884
+ "preProcessors": {
885
+ "description": "names of the pre-processors for this calculation",
886
+ "type": "array",
887
+ "items": {
888
+ "$schema": "http://json-schema.org/draft-07/schema#",
889
+ "title": "runtime item schema",
890
+ "oneOf": [
891
+ {
892
+ "$schema": "http://json-schema.org/draft-07/schema#",
893
+ "title": "name result schema",
894
+ "type": "object",
895
+ "properties": {
896
+ "name": {
897
+ "description": "The name of this item. e.g. scf_accuracy",
898
+ "type": "string"
899
+ }
900
+ },
901
+ "required": [
902
+ "name"
903
+ ]
904
+ },
905
+ {
906
+ "$schema": "http://json-schema.org/draft-07/schema#",
907
+ "title": "RuntimeItemString",
908
+ "description": "name of runtime item in shortened notation",
909
+ "type": "string"
910
+ }
911
+ ]
912
+ }
913
+ },
914
+ "postProcessors": {
915
+ "description": "names of the post-processors for this calculation",
916
+ "type": "array",
917
+ "items": {
918
+ "$schema": "http://json-schema.org/draft-07/schema#",
919
+ "title": "runtime item schema",
920
+ "oneOf": [
921
+ {
922
+ "$schema": "http://json-schema.org/draft-07/schema#",
923
+ "title": "name result schema",
924
+ "type": "object",
925
+ "properties": {
926
+ "name": {
927
+ "description": "The name of this item. e.g. scf_accuracy",
928
+ "type": "string"
929
+ }
930
+ },
931
+ "required": [
932
+ "name"
933
+ ]
934
+ },
935
+ {
936
+ "$schema": "http://json-schema.org/draft-07/schema#",
937
+ "title": "RuntimeItemString",
938
+ "description": "name of runtime item in shortened notation",
939
+ "type": "string"
940
+ }
941
+ ]
942
+ }
943
+ },
944
+ "monitors": {
945
+ "description": "names of the monitors for this calculation",
946
+ "type": "array",
947
+ "items": {
948
+ "$schema": "http://json-schema.org/draft-07/schema#",
949
+ "title": "runtime item schema",
950
+ "oneOf": [
951
+ {
952
+ "$schema": "http://json-schema.org/draft-07/schema#",
953
+ "title": "name result schema",
954
+ "type": "object",
955
+ "properties": {
956
+ "name": {
957
+ "description": "The name of this item. e.g. scf_accuracy",
958
+ "type": "string"
959
+ }
960
+ },
961
+ "required": [
962
+ "name"
963
+ ]
964
+ },
965
+ {
966
+ "$schema": "http://json-schema.org/draft-07/schema#",
967
+ "title": "RuntimeItemString",
968
+ "description": "name of runtime item in shortened notation",
969
+ "type": "string"
970
+ }
971
+ ]
972
+ }
973
+ },
974
+ "results": {
975
+ "description": "names of the results for this calculation",
976
+ "type": "array",
977
+ "items": {
978
+ "$schema": "http://json-schema.org/draft-07/schema#",
979
+ "title": "runtime item schema",
980
+ "oneOf": [
981
+ {
982
+ "$schema": "http://json-schema.org/draft-07/schema#",
983
+ "title": "name result schema",
984
+ "type": "object",
985
+ "properties": {
986
+ "name": {
987
+ "description": "The name of this item. e.g. scf_accuracy",
988
+ "type": "string"
989
+ }
990
+ },
991
+ "required": [
992
+ "name"
993
+ ]
994
+ },
995
+ {
996
+ "$schema": "http://json-schema.org/draft-07/schema#",
997
+ "title": "RuntimeItemString",
998
+ "description": "name of runtime item in shortened notation",
999
+ "type": "string"
1000
+ }
1001
+ ]
1002
+ }
1003
+ },
1004
+ "tags": {
1005
+ "description": "entity tags",
1006
+ "type": "array",
1007
+ "items": {
1008
+ "type": "string"
1009
+ }
1010
+ },
1011
+ "statusTrack": {
1012
+ "type": "array",
1013
+ "items": {
1014
+ "type": "object",
1015
+ "required": [
1016
+ "trackedAt",
1017
+ "status"
1018
+ ],
1019
+ "properties": {
1020
+ "trackedAt": {
1021
+ "type": "number"
1022
+ },
1023
+ "status": {
1024
+ "type": "string"
1025
+ },
1026
+ "repetition": {
1027
+ "type": "number"
1028
+ }
1029
+ }
1030
+ }
1031
+ }
1032
+ }
1033
+ },
1034
+ {
1035
+ "$schema": "http://json-schema.org/draft-07/schema#",
1036
+ "title": "assertion unit schema",
1037
+ "type": "object",
1038
+ "required": [
1039
+ "flowchartId",
1040
+ "name",
1041
+ "statement",
1042
+ "type"
1043
+ ],
1044
+ "additionalProperties": true,
1045
+ "properties": {
1046
+ "type": {
1047
+ "enum": [
1048
+ "assertion"
1049
+ ],
1050
+ "description": "type of the unit",
1051
+ "type": "string"
1052
+ },
1053
+ "statement": {
1054
+ "type": "string",
1055
+ "description": "The statement to be evaluated"
1056
+ },
1057
+ "errorMessage": {
1058
+ "type": "string",
1059
+ "description": "The error message to be displayed if the assertion fails"
1060
+ },
1061
+ "_id": {
1062
+ "type": "string",
1063
+ "description": "entity identity"
1064
+ },
1065
+ "isDraft": {
1066
+ "type": "boolean"
1067
+ },
1068
+ "name": {
1069
+ "description": "name of the unit. e.g. pw_scf",
1070
+ "type": "string"
1071
+ },
1072
+ "status": {
1073
+ "description": "Status of the unit.",
1074
+ "type": "string",
1075
+ "enum": [
1076
+ "idle",
1077
+ "active",
1078
+ "warning",
1079
+ "error",
1080
+ "finished"
1081
+ ]
1082
+ },
1083
+ "head": {
1084
+ "description": "Whether this unit is the first one to be executed.",
1085
+ "type": "boolean"
1086
+ },
1087
+ "flowchartId": {
1088
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
1089
+ "type": "string"
1090
+ },
1091
+ "next": {
1092
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
1093
+ "type": "string"
1094
+ },
1095
+ "enableRender": {
1096
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
1097
+ "type": "boolean"
1098
+ },
1099
+ "context": {
1100
+ "type": "object"
1101
+ },
1102
+ "slug": {
1103
+ "description": "entity slug",
1104
+ "type": "string"
1105
+ },
1106
+ "systemName": {
1107
+ "type": "string"
1108
+ },
1109
+ "consistencyChecks": {
1110
+ "type": "array",
1111
+ "items": {
1112
+ "$schema": "http://json-schema.org/draft-07/schema#",
1113
+ "title": "consistency check",
1114
+ "type": "object",
1115
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1116
+ "required": [
1117
+ "key",
1118
+ "name",
1119
+ "severity",
1120
+ "message"
1121
+ ],
1122
+ "properties": {
1123
+ "key": {
1124
+ "type": "string",
1125
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1126
+ },
1127
+ "name": {
1128
+ "enum": [
1129
+ "default",
1130
+ "atomsTooClose",
1131
+ "atomsOverlap"
1132
+ ],
1133
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1134
+ },
1135
+ "severity": {
1136
+ "enum": [
1137
+ "info",
1138
+ "warning",
1139
+ "error"
1140
+ ],
1141
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1142
+ },
1143
+ "message": {
1144
+ "type": "string",
1145
+ "description": "Message generated by the consistency check describing the problem."
1146
+ }
1147
+ }
1148
+ }
1149
+ },
1150
+ "schemaVersion": {
1151
+ "description": "entity's schema version. Used to distinct between different schemas.",
1152
+ "type": "string",
1153
+ "default": "2022.8.16"
1154
+ },
1155
+ "isDefault": {
1156
+ "description": "Identifies that entity is defaultable",
1157
+ "type": "boolean",
1158
+ "default": false
1159
+ },
1160
+ "preProcessors": {
1161
+ "description": "names of the pre-processors for this calculation",
1162
+ "type": "array",
1163
+ "items": {
1164
+ "$schema": "http://json-schema.org/draft-07/schema#",
1165
+ "title": "runtime item schema",
1166
+ "oneOf": [
1167
+ {
1168
+ "$schema": "http://json-schema.org/draft-07/schema#",
1169
+ "title": "name result schema",
1170
+ "type": "object",
1171
+ "properties": {
1172
+ "name": {
1173
+ "description": "The name of this item. e.g. scf_accuracy",
1174
+ "type": "string"
1175
+ }
1176
+ },
1177
+ "required": [
1178
+ "name"
1179
+ ]
1180
+ },
1181
+ {
1182
+ "$schema": "http://json-schema.org/draft-07/schema#",
1183
+ "title": "RuntimeItemString",
1184
+ "description": "name of runtime item in shortened notation",
1185
+ "type": "string"
1186
+ }
1187
+ ]
1188
+ }
1189
+ },
1190
+ "postProcessors": {
1191
+ "description": "names of the post-processors for this calculation",
1192
+ "type": "array",
1193
+ "items": {
1194
+ "$schema": "http://json-schema.org/draft-07/schema#",
1195
+ "title": "runtime item schema",
1196
+ "oneOf": [
1197
+ {
1198
+ "$schema": "http://json-schema.org/draft-07/schema#",
1199
+ "title": "name result schema",
1200
+ "type": "object",
1201
+ "properties": {
1202
+ "name": {
1203
+ "description": "The name of this item. e.g. scf_accuracy",
1204
+ "type": "string"
1205
+ }
1206
+ },
1207
+ "required": [
1208
+ "name"
1209
+ ]
1210
+ },
1211
+ {
1212
+ "$schema": "http://json-schema.org/draft-07/schema#",
1213
+ "title": "RuntimeItemString",
1214
+ "description": "name of runtime item in shortened notation",
1215
+ "type": "string"
1216
+ }
1217
+ ]
1218
+ }
1219
+ },
1220
+ "monitors": {
1221
+ "description": "names of the monitors for this calculation",
1222
+ "type": "array",
1223
+ "items": {
1224
+ "$schema": "http://json-schema.org/draft-07/schema#",
1225
+ "title": "runtime item schema",
1226
+ "oneOf": [
1227
+ {
1228
+ "$schema": "http://json-schema.org/draft-07/schema#",
1229
+ "title": "name result schema",
1230
+ "type": "object",
1231
+ "properties": {
1232
+ "name": {
1233
+ "description": "The name of this item. e.g. scf_accuracy",
1234
+ "type": "string"
1235
+ }
1236
+ },
1237
+ "required": [
1238
+ "name"
1239
+ ]
1240
+ },
1241
+ {
1242
+ "$schema": "http://json-schema.org/draft-07/schema#",
1243
+ "title": "RuntimeItemString",
1244
+ "description": "name of runtime item in shortened notation",
1245
+ "type": "string"
1246
+ }
1247
+ ]
1248
+ }
1249
+ },
1250
+ "results": {
1251
+ "description": "names of the results for this calculation",
1252
+ "type": "array",
1253
+ "items": {
1254
+ "$schema": "http://json-schema.org/draft-07/schema#",
1255
+ "title": "runtime item schema",
1256
+ "oneOf": [
1257
+ {
1258
+ "$schema": "http://json-schema.org/draft-07/schema#",
1259
+ "title": "name result schema",
1260
+ "type": "object",
1261
+ "properties": {
1262
+ "name": {
1263
+ "description": "The name of this item. e.g. scf_accuracy",
1264
+ "type": "string"
1265
+ }
1266
+ },
1267
+ "required": [
1268
+ "name"
1269
+ ]
1270
+ },
1271
+ {
1272
+ "$schema": "http://json-schema.org/draft-07/schema#",
1273
+ "title": "RuntimeItemString",
1274
+ "description": "name of runtime item in shortened notation",
1275
+ "type": "string"
1276
+ }
1277
+ ]
1278
+ }
1279
+ },
1280
+ "tags": {
1281
+ "description": "entity tags",
1282
+ "type": "array",
1283
+ "items": {
1284
+ "type": "string"
1285
+ }
1286
+ },
1287
+ "statusTrack": {
1288
+ "type": "array",
1289
+ "items": {
1290
+ "type": "object",
1291
+ "required": [
1292
+ "trackedAt",
1293
+ "status"
1294
+ ],
1295
+ "properties": {
1296
+ "trackedAt": {
1297
+ "type": "number"
1298
+ },
1299
+ "status": {
1300
+ "type": "string"
1301
+ },
1302
+ "repetition": {
1303
+ "type": "number"
1304
+ }
1305
+ }
1306
+ }
1307
+ }
1308
+ }
1309
+ },
1310
+ {
1311
+ "$schema": "http://json-schema.org/draft-07/schema#",
1312
+ "title": "execution unit schema (base)",
1313
+ "type": "object",
1314
+ "required": [
1315
+ "application",
1316
+ "flowchartId",
1317
+ "input",
1318
+ "type"
1319
+ ],
1320
+ "additionalProperties": true,
1321
+ "properties": {
1322
+ "type": {
1323
+ "enum": [
1324
+ "execution"
1325
+ ],
1326
+ "description": "type of the unit",
1327
+ "type": "string"
1328
+ },
1329
+ "application": {
1330
+ "$schema": "http://json-schema.org/draft-07/schema#",
1331
+ "title": "application schema (base)",
1332
+ "type": "object",
1333
+ "additionalProperties": true,
1334
+ "properties": {
1335
+ "shortName": {
1336
+ "description": "The short name of the application. e.g. qe",
1337
+ "type": "string"
1338
+ },
1339
+ "summary": {
1340
+ "description": "Application's short description.",
1341
+ "type": "string"
1342
+ },
1343
+ "version": {
1344
+ "description": "Application version. e.g. 5.3.5",
1345
+ "type": "string"
1346
+ },
1347
+ "build": {
1348
+ "description": "Application build. e.g. VTST",
1349
+ "type": "string"
1350
+ },
1351
+ "hasAdvancedComputeOptions": {
1352
+ "description": "Whether advanced compute options are present",
1353
+ "type": "boolean"
1354
+ },
1355
+ "isLicensed": {
1356
+ "description": "Whether licensing is present",
1357
+ "type": "boolean"
1358
+ },
1359
+ "_id": {
1360
+ "description": "entity identity",
1361
+ "type": "string"
1362
+ },
1363
+ "slug": {
1364
+ "description": "entity slug",
1365
+ "type": "string"
1366
+ },
1367
+ "systemName": {
1368
+ "type": "string"
1369
+ },
1370
+ "consistencyChecks": {
1371
+ "type": "array",
1372
+ "items": {
1373
+ "$schema": "http://json-schema.org/draft-07/schema#",
1374
+ "title": "consistency check",
1375
+ "type": "object",
1376
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1377
+ "required": [
1378
+ "key",
1379
+ "name",
1380
+ "severity",
1381
+ "message"
1382
+ ],
1383
+ "properties": {
1384
+ "key": {
1385
+ "type": "string",
1386
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1387
+ },
1388
+ "name": {
1389
+ "enum": [
1390
+ "default",
1391
+ "atomsTooClose",
1392
+ "atomsOverlap"
1393
+ ],
1394
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1395
+ },
1396
+ "severity": {
1397
+ "enum": [
1398
+ "info",
1399
+ "warning",
1400
+ "error"
1401
+ ],
1402
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1403
+ },
1404
+ "message": {
1405
+ "type": "string",
1406
+ "description": "Message generated by the consistency check describing the problem."
1407
+ }
1408
+ }
1409
+ }
1410
+ },
1411
+ "schemaVersion": {
1412
+ "description": "entity's schema version. Used to distinct between different schemas.",
1413
+ "type": "string",
1414
+ "default": "2022.8.16"
1415
+ },
1416
+ "name": {
1417
+ "description": "entity name",
1418
+ "type": "string"
1419
+ },
1420
+ "isDefault": {
1421
+ "description": "Identifies that entity is defaultable",
1422
+ "type": "boolean",
1423
+ "default": false
1424
+ }
1425
+ }
1426
+ },
1427
+ "executable": {
1428
+ "$schema": "http://json-schema.org/draft-07/schema#",
1429
+ "title": "executable schema",
1430
+ "type": "object",
1431
+ "required": [
1432
+ "name"
1433
+ ],
1434
+ "properties": {
1435
+ "name": {
1436
+ "description": "The name of the executable. e.g. pw.x",
1437
+ "type": "string"
1438
+ },
1439
+ "applicationId": {
1440
+ "description": "_ids of the application this executable belongs to",
1441
+ "type": "array",
1442
+ "items": {
1443
+ "type": "string"
1444
+ }
1445
+ },
1446
+ "hasAdvancedComputeOptions": {
1447
+ "description": "Whether advanced compute options are present",
1448
+ "type": "boolean"
1449
+ },
1450
+ "_id": {
1451
+ "description": "entity identity",
1452
+ "type": "string"
1453
+ },
1454
+ "slug": {
1455
+ "description": "entity slug",
1456
+ "type": "string"
1457
+ },
1458
+ "systemName": {
1459
+ "type": "string"
1460
+ },
1461
+ "consistencyChecks": {
1462
+ "type": "array",
1463
+ "items": {
1464
+ "$schema": "http://json-schema.org/draft-07/schema#",
1465
+ "title": "consistency check",
1466
+ "type": "object",
1467
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1468
+ "required": [
1469
+ "key",
1470
+ "name",
1471
+ "severity",
1472
+ "message"
1473
+ ],
1474
+ "properties": {
1475
+ "key": {
1476
+ "type": "string",
1477
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1478
+ },
1479
+ "name": {
1480
+ "enum": [
1481
+ "default",
1482
+ "atomsTooClose",
1483
+ "atomsOverlap"
1484
+ ],
1485
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1486
+ },
1487
+ "severity": {
1488
+ "enum": [
1489
+ "info",
1490
+ "warning",
1491
+ "error"
1492
+ ],
1493
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1494
+ },
1495
+ "message": {
1496
+ "type": "string",
1497
+ "description": "Message generated by the consistency check describing the problem."
1498
+ }
1499
+ }
1500
+ }
1501
+ },
1502
+ "schemaVersion": {
1503
+ "description": "entity's schema version. Used to distinct between different schemas.",
1504
+ "type": "string",
1505
+ "default": "2022.8.16"
1506
+ },
1507
+ "isDefault": {
1508
+ "description": "Identifies that entity is defaultable",
1509
+ "type": "boolean",
1510
+ "default": false
1511
+ },
1512
+ "preProcessors": {
1513
+ "description": "names of the pre-processors for this calculation",
1514
+ "type": "array",
1515
+ "items": {
1516
+ "$schema": "http://json-schema.org/draft-07/schema#",
1517
+ "title": "runtime item schema",
1518
+ "oneOf": [
1519
+ {
1520
+ "$schema": "http://json-schema.org/draft-07/schema#",
1521
+ "title": "name result schema",
1522
+ "type": "object",
1523
+ "properties": {
1524
+ "name": {
1525
+ "description": "The name of this item. e.g. scf_accuracy",
1526
+ "type": "string"
1527
+ }
1528
+ },
1529
+ "required": [
1530
+ "name"
1531
+ ]
1532
+ },
1533
+ {
1534
+ "$schema": "http://json-schema.org/draft-07/schema#",
1535
+ "title": "RuntimeItemString",
1536
+ "description": "name of runtime item in shortened notation",
1537
+ "type": "string"
1538
+ }
1539
+ ]
1540
+ }
1541
+ },
1542
+ "postProcessors": {
1543
+ "description": "names of the post-processors for this calculation",
1544
+ "type": "array",
1545
+ "items": {
1546
+ "$schema": "http://json-schema.org/draft-07/schema#",
1547
+ "title": "runtime item schema",
1548
+ "oneOf": [
1549
+ {
1550
+ "$schema": "http://json-schema.org/draft-07/schema#",
1551
+ "title": "name result schema",
1552
+ "type": "object",
1553
+ "properties": {
1554
+ "name": {
1555
+ "description": "The name of this item. e.g. scf_accuracy",
1556
+ "type": "string"
1557
+ }
1558
+ },
1559
+ "required": [
1560
+ "name"
1561
+ ]
1562
+ },
1563
+ {
1564
+ "$schema": "http://json-schema.org/draft-07/schema#",
1565
+ "title": "RuntimeItemString",
1566
+ "description": "name of runtime item in shortened notation",
1567
+ "type": "string"
1568
+ }
1569
+ ]
1570
+ }
1571
+ },
1572
+ "monitors": {
1573
+ "description": "names of the monitors for this calculation",
1574
+ "type": "array",
1575
+ "items": {
1576
+ "$schema": "http://json-schema.org/draft-07/schema#",
1577
+ "title": "runtime item schema",
1578
+ "oneOf": [
1579
+ {
1580
+ "$schema": "http://json-schema.org/draft-07/schema#",
1581
+ "title": "name result schema",
1582
+ "type": "object",
1583
+ "properties": {
1584
+ "name": {
1585
+ "description": "The name of this item. e.g. scf_accuracy",
1586
+ "type": "string"
1587
+ }
1588
+ },
1589
+ "required": [
1590
+ "name"
1591
+ ]
1592
+ },
1593
+ {
1594
+ "$schema": "http://json-schema.org/draft-07/schema#",
1595
+ "title": "RuntimeItemString",
1596
+ "description": "name of runtime item in shortened notation",
1597
+ "type": "string"
1598
+ }
1599
+ ]
1600
+ }
1601
+ },
1602
+ "results": {
1603
+ "description": "names of the results for this calculation",
1604
+ "type": "array",
1605
+ "items": {
1606
+ "$schema": "http://json-schema.org/draft-07/schema#",
1607
+ "title": "runtime item schema",
1608
+ "oneOf": [
1609
+ {
1610
+ "$schema": "http://json-schema.org/draft-07/schema#",
1611
+ "title": "name result schema",
1612
+ "type": "object",
1613
+ "properties": {
1614
+ "name": {
1615
+ "description": "The name of this item. e.g. scf_accuracy",
1616
+ "type": "string"
1617
+ }
1618
+ },
1619
+ "required": [
1620
+ "name"
1621
+ ]
1622
+ },
1623
+ {
1624
+ "$schema": "http://json-schema.org/draft-07/schema#",
1625
+ "title": "RuntimeItemString",
1626
+ "description": "name of runtime item in shortened notation",
1627
+ "type": "string"
1628
+ }
1629
+ ]
1630
+ }
1631
+ }
1632
+ }
1633
+ },
1634
+ "flavor": {
1635
+ "$schema": "http://json-schema.org/draft-07/schema#",
1636
+ "title": "flavor schema",
1637
+ "type": "object",
1638
+ "properties": {
1639
+ "executableId": {
1640
+ "description": "_id of the executable this flavor belongs to",
1641
+ "type": "string"
1642
+ },
1643
+ "executableName": {
1644
+ "description": "name of the executable this flavor belongs to",
1645
+ "type": "string"
1646
+ },
1647
+ "applicationName": {
1648
+ "description": "name of the application this flavor belongs to",
1649
+ "type": "string"
1650
+ },
1651
+ "input": {
1652
+ "title": "execution unit input schema",
1653
+ "type": "array",
1654
+ "items": {
1655
+ "$schema": "http://json-schema.org/draft-07/schema#",
1656
+ "title": "execution unit input id item schema for physics-based simulation engines",
1657
+ "type": "object",
1658
+ "additionalProperties": false,
1659
+ "properties": {
1660
+ "templateId": {
1661
+ "type": "string"
1662
+ },
1663
+ "templateName": {
1664
+ "type": "string"
1665
+ },
1666
+ "name": {
1667
+ "description": "name of the resulting input file, if different than template name",
1668
+ "type": "string"
1669
+ }
1670
+ }
1671
+ }
1672
+ },
1673
+ "_id": {
1674
+ "description": "entity identity",
1675
+ "type": "string"
1676
+ },
1677
+ "slug": {
1678
+ "description": "entity slug",
1679
+ "type": "string"
1680
+ },
1681
+ "systemName": {
1682
+ "type": "string"
1683
+ },
1684
+ "consistencyChecks": {
1685
+ "type": "array",
1686
+ "items": {
1687
+ "$schema": "http://json-schema.org/draft-07/schema#",
1688
+ "title": "consistency check",
1689
+ "type": "object",
1690
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1691
+ "required": [
1692
+ "key",
1693
+ "name",
1694
+ "severity",
1695
+ "message"
1696
+ ],
1697
+ "properties": {
1698
+ "key": {
1699
+ "type": "string",
1700
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1701
+ },
1702
+ "name": {
1703
+ "enum": [
1704
+ "default",
1705
+ "atomsTooClose",
1706
+ "atomsOverlap"
1707
+ ],
1708
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1709
+ },
1710
+ "severity": {
1711
+ "enum": [
1712
+ "info",
1713
+ "warning",
1714
+ "error"
1715
+ ],
1716
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1717
+ },
1718
+ "message": {
1719
+ "type": "string",
1720
+ "description": "Message generated by the consistency check describing the problem."
1721
+ }
1722
+ }
1723
+ }
1724
+ },
1725
+ "schemaVersion": {
1726
+ "description": "entity's schema version. Used to distinct between different schemas.",
1727
+ "type": "string",
1728
+ "default": "2022.8.16"
1729
+ },
1730
+ "name": {
1731
+ "description": "entity name",
1732
+ "type": "string"
1733
+ },
1734
+ "isDefault": {
1735
+ "description": "Identifies that entity is defaultable",
1736
+ "type": "boolean",
1737
+ "default": false
1738
+ },
1739
+ "preProcessors": {
1740
+ "description": "names of the pre-processors for this calculation",
1741
+ "type": "array",
1742
+ "items": {
1743
+ "$schema": "http://json-schema.org/draft-07/schema#",
1744
+ "title": "runtime item schema",
1745
+ "oneOf": [
1746
+ {
1747
+ "$schema": "http://json-schema.org/draft-07/schema#",
1748
+ "title": "name result schema",
1749
+ "type": "object",
1750
+ "properties": {
1751
+ "name": {
1752
+ "description": "The name of this item. e.g. scf_accuracy",
1753
+ "type": "string"
1754
+ }
1755
+ },
1756
+ "required": [
1757
+ "name"
1758
+ ]
1759
+ },
1760
+ {
1761
+ "$schema": "http://json-schema.org/draft-07/schema#",
1762
+ "title": "RuntimeItemString",
1763
+ "description": "name of runtime item in shortened notation",
1764
+ "type": "string"
1765
+ }
1766
+ ]
1767
+ }
1768
+ },
1769
+ "postProcessors": {
1770
+ "description": "names of the post-processors for this calculation",
1771
+ "type": "array",
1772
+ "items": {
1773
+ "$schema": "http://json-schema.org/draft-07/schema#",
1774
+ "title": "runtime item schema",
1775
+ "oneOf": [
1776
+ {
1777
+ "$schema": "http://json-schema.org/draft-07/schema#",
1778
+ "title": "name result schema",
1779
+ "type": "object",
1780
+ "properties": {
1781
+ "name": {
1782
+ "description": "The name of this item. e.g. scf_accuracy",
1783
+ "type": "string"
1784
+ }
1785
+ },
1786
+ "required": [
1787
+ "name"
1788
+ ]
1789
+ },
1790
+ {
1791
+ "$schema": "http://json-schema.org/draft-07/schema#",
1792
+ "title": "RuntimeItemString",
1793
+ "description": "name of runtime item in shortened notation",
1794
+ "type": "string"
1795
+ }
1796
+ ]
1797
+ }
1798
+ },
1799
+ "monitors": {
1800
+ "description": "names of the monitors for this calculation",
1801
+ "type": "array",
1802
+ "items": {
1803
+ "$schema": "http://json-schema.org/draft-07/schema#",
1804
+ "title": "runtime item schema",
1805
+ "oneOf": [
1806
+ {
1807
+ "$schema": "http://json-schema.org/draft-07/schema#",
1808
+ "title": "name result schema",
1809
+ "type": "object",
1810
+ "properties": {
1811
+ "name": {
1812
+ "description": "The name of this item. e.g. scf_accuracy",
1813
+ "type": "string"
1814
+ }
1815
+ },
1816
+ "required": [
1817
+ "name"
1818
+ ]
1819
+ },
1820
+ {
1821
+ "$schema": "http://json-schema.org/draft-07/schema#",
1822
+ "title": "RuntimeItemString",
1823
+ "description": "name of runtime item in shortened notation",
1824
+ "type": "string"
1825
+ }
1826
+ ]
1827
+ }
1828
+ },
1829
+ "results": {
1830
+ "description": "names of the results for this calculation",
1831
+ "type": "array",
1832
+ "items": {
1833
+ "$schema": "http://json-schema.org/draft-07/schema#",
1834
+ "title": "runtime item schema",
1835
+ "oneOf": [
1836
+ {
1837
+ "$schema": "http://json-schema.org/draft-07/schema#",
1838
+ "title": "name result schema",
1839
+ "type": "object",
1840
+ "properties": {
1841
+ "name": {
1842
+ "description": "The name of this item. e.g. scf_accuracy",
1843
+ "type": "string"
1844
+ }
1845
+ },
1846
+ "required": [
1847
+ "name"
1848
+ ]
1849
+ },
1850
+ {
1851
+ "$schema": "http://json-schema.org/draft-07/schema#",
1852
+ "title": "RuntimeItemString",
1853
+ "description": "name of runtime item in shortened notation",
1854
+ "type": "string"
1855
+ }
1856
+ ]
1857
+ }
1858
+ }
1859
+ }
1860
+ },
1861
+ "input": {
1862
+ "description": "unit input (type to be specified by the application's execution unit)"
1863
+ },
1864
+ "_id": {
1865
+ "type": "string",
1866
+ "description": "entity identity"
1867
+ },
1868
+ "isDraft": {
1869
+ "type": "boolean"
1870
+ },
1871
+ "name": {
1872
+ "description": "name of the unit. e.g. pw_scf",
1873
+ "type": "string"
1874
+ },
1875
+ "status": {
1876
+ "description": "Status of the unit.",
1877
+ "type": "string",
1878
+ "enum": [
1879
+ "idle",
1880
+ "active",
1881
+ "warning",
1882
+ "error",
1883
+ "finished"
1884
+ ]
1885
+ },
1886
+ "head": {
1887
+ "description": "Whether this unit is the first one to be executed.",
1888
+ "type": "boolean"
1889
+ },
1890
+ "flowchartId": {
1891
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
1892
+ "type": "string"
1893
+ },
1894
+ "next": {
1895
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
1896
+ "type": "string"
1897
+ },
1898
+ "enableRender": {
1899
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
1900
+ "type": "boolean"
1901
+ },
1902
+ "context": {
1903
+ "type": "object"
1904
+ },
1905
+ "slug": {
1906
+ "description": "entity slug",
1907
+ "type": "string"
1908
+ },
1909
+ "systemName": {
1910
+ "type": "string"
1911
+ },
1912
+ "consistencyChecks": {
1913
+ "type": "array",
1914
+ "items": {
1915
+ "$schema": "http://json-schema.org/draft-07/schema#",
1916
+ "title": "consistency check",
1917
+ "type": "object",
1918
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1919
+ "required": [
1920
+ "key",
1921
+ "name",
1922
+ "severity",
1923
+ "message"
1924
+ ],
1925
+ "properties": {
1926
+ "key": {
1927
+ "type": "string",
1928
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1929
+ },
1930
+ "name": {
1931
+ "enum": [
1932
+ "default",
1933
+ "atomsTooClose",
1934
+ "atomsOverlap"
1935
+ ],
1936
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1937
+ },
1938
+ "severity": {
1939
+ "enum": [
1940
+ "info",
1941
+ "warning",
1942
+ "error"
1943
+ ],
1944
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1945
+ },
1946
+ "message": {
1947
+ "type": "string",
1948
+ "description": "Message generated by the consistency check describing the problem."
1949
+ }
1950
+ }
1951
+ }
1952
+ },
1953
+ "schemaVersion": {
1954
+ "description": "entity's schema version. Used to distinct between different schemas.",
1955
+ "type": "string",
1956
+ "default": "2022.8.16"
1957
+ },
1958
+ "isDefault": {
1959
+ "description": "Identifies that entity is defaultable",
1960
+ "type": "boolean",
1961
+ "default": false
1962
+ },
1963
+ "preProcessors": {
1964
+ "description": "names of the pre-processors for this calculation",
1965
+ "type": "array",
1966
+ "items": {
1967
+ "$schema": "http://json-schema.org/draft-07/schema#",
1968
+ "title": "runtime item schema",
1969
+ "oneOf": [
1970
+ {
1971
+ "$schema": "http://json-schema.org/draft-07/schema#",
1972
+ "title": "name result schema",
1973
+ "type": "object",
1974
+ "properties": {
1975
+ "name": {
1976
+ "description": "The name of this item. e.g. scf_accuracy",
1977
+ "type": "string"
1978
+ }
1979
+ },
1980
+ "required": [
1981
+ "name"
1982
+ ]
1983
+ },
1984
+ {
1985
+ "$schema": "http://json-schema.org/draft-07/schema#",
1986
+ "title": "RuntimeItemString",
1987
+ "description": "name of runtime item in shortened notation",
1988
+ "type": "string"
1989
+ }
1990
+ ]
1991
+ }
1992
+ },
1993
+ "postProcessors": {
1994
+ "description": "names of the post-processors for this calculation",
1995
+ "type": "array",
1996
+ "items": {
1997
+ "$schema": "http://json-schema.org/draft-07/schema#",
1998
+ "title": "runtime item schema",
1999
+ "oneOf": [
2000
+ {
2001
+ "$schema": "http://json-schema.org/draft-07/schema#",
2002
+ "title": "name result schema",
2003
+ "type": "object",
2004
+ "properties": {
2005
+ "name": {
2006
+ "description": "The name of this item. e.g. scf_accuracy",
2007
+ "type": "string"
2008
+ }
2009
+ },
2010
+ "required": [
2011
+ "name"
2012
+ ]
2013
+ },
2014
+ {
2015
+ "$schema": "http://json-schema.org/draft-07/schema#",
2016
+ "title": "RuntimeItemString",
2017
+ "description": "name of runtime item in shortened notation",
2018
+ "type": "string"
2019
+ }
2020
+ ]
2021
+ }
2022
+ },
2023
+ "monitors": {
2024
+ "description": "names of the monitors for this calculation",
2025
+ "type": "array",
2026
+ "items": {
2027
+ "$schema": "http://json-schema.org/draft-07/schema#",
2028
+ "title": "runtime item schema",
2029
+ "oneOf": [
2030
+ {
2031
+ "$schema": "http://json-schema.org/draft-07/schema#",
2032
+ "title": "name result schema",
2033
+ "type": "object",
2034
+ "properties": {
2035
+ "name": {
2036
+ "description": "The name of this item. e.g. scf_accuracy",
2037
+ "type": "string"
2038
+ }
2039
+ },
2040
+ "required": [
2041
+ "name"
2042
+ ]
2043
+ },
2044
+ {
2045
+ "$schema": "http://json-schema.org/draft-07/schema#",
2046
+ "title": "RuntimeItemString",
2047
+ "description": "name of runtime item in shortened notation",
2048
+ "type": "string"
2049
+ }
2050
+ ]
2051
+ }
2052
+ },
2053
+ "results": {
2054
+ "description": "names of the results for this calculation",
2055
+ "type": "array",
2056
+ "items": {
2057
+ "$schema": "http://json-schema.org/draft-07/schema#",
2058
+ "title": "runtime item schema",
2059
+ "oneOf": [
2060
+ {
2061
+ "$schema": "http://json-schema.org/draft-07/schema#",
2062
+ "title": "name result schema",
2063
+ "type": "object",
2064
+ "properties": {
2065
+ "name": {
2066
+ "description": "The name of this item. e.g. scf_accuracy",
2067
+ "type": "string"
2068
+ }
2069
+ },
2070
+ "required": [
2071
+ "name"
2072
+ ]
2073
+ },
2074
+ {
2075
+ "$schema": "http://json-schema.org/draft-07/schema#",
2076
+ "title": "RuntimeItemString",
2077
+ "description": "name of runtime item in shortened notation",
2078
+ "type": "string"
2079
+ }
2080
+ ]
2081
+ }
2082
+ },
2083
+ "tags": {
2084
+ "description": "entity tags",
2085
+ "type": "array",
2086
+ "items": {
2087
+ "type": "string"
2088
+ }
2089
+ },
2090
+ "statusTrack": {
2091
+ "type": "array",
2092
+ "items": {
2093
+ "type": "object",
2094
+ "required": [
2095
+ "trackedAt",
2096
+ "status"
2097
+ ],
2098
+ "properties": {
2099
+ "trackedAt": {
2100
+ "type": "number"
2101
+ },
2102
+ "status": {
2103
+ "type": "string"
2104
+ },
2105
+ "repetition": {
2106
+ "type": "number"
2107
+ }
2108
+ }
2109
+ }
2110
+ }
2111
+ }
2112
+ },
2113
+ {
2114
+ "$schema": "http://json-schema.org/draft-07/schema#",
2115
+ "title": "assignment unit schema",
2116
+ "type": "object",
2117
+ "required": [
2118
+ "flowchartId",
2119
+ "name",
2120
+ "operand",
2121
+ "type",
2122
+ "value"
2123
+ ],
2124
+ "additionalProperties": true,
2125
+ "properties": {
2126
+ "type": {
2127
+ "enum": [
2128
+ "assignment"
2129
+ ],
2130
+ "description": "type of the unit",
2131
+ "type": "string"
2132
+ },
2133
+ "input": {
2134
+ "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
2135
+ "type": "array",
2136
+ "items": {
2137
+ "$schema": "http://json-schema.org/draft-07/schema#",
2138
+ "title": "workflow unit input schema",
2139
+ "type": "object",
2140
+ "required": [
2141
+ "scope",
2142
+ "name"
2143
+ ],
2144
+ "properties": {
2145
+ "scope": {
2146
+ "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
2147
+ "type": "string"
2148
+ },
2149
+ "name": {
2150
+ "description": "Name of the input data. e.g. total_energy",
2151
+ "type": "string"
2152
+ }
2153
+ }
2154
+ }
2155
+ },
2156
+ "operand": {
2157
+ "description": "Name of the global variable. e.g. 'x'",
2158
+ "type": "string"
2159
+ },
2160
+ "value": {
2161
+ "description": "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)",
2162
+ "oneOf": [
2163
+ {
2164
+ "type": "string"
2165
+ },
2166
+ {
2167
+ "type": "boolean"
2168
+ },
2169
+ {
2170
+ "type": "number"
2171
+ }
2172
+ ]
2173
+ },
2174
+ "_id": {
2175
+ "type": "string",
2176
+ "description": "entity identity"
2177
+ },
2178
+ "isDraft": {
2179
+ "type": "boolean"
2180
+ },
2181
+ "name": {
2182
+ "description": "name of the unit. e.g. pw_scf",
2183
+ "type": "string"
2184
+ },
2185
+ "status": {
2186
+ "description": "Status of the unit.",
2187
+ "type": "string",
2188
+ "enum": [
2189
+ "idle",
2190
+ "active",
2191
+ "warning",
2192
+ "error",
2193
+ "finished"
2194
+ ]
2195
+ },
2196
+ "head": {
2197
+ "description": "Whether this unit is the first one to be executed.",
2198
+ "type": "boolean"
2199
+ },
2200
+ "flowchartId": {
2201
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
2202
+ "type": "string"
2203
+ },
2204
+ "next": {
2205
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
2206
+ "type": "string"
2207
+ },
2208
+ "enableRender": {
2209
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
2210
+ "type": "boolean"
2211
+ },
2212
+ "context": {
2213
+ "type": "object"
2214
+ },
2215
+ "slug": {
2216
+ "description": "entity slug",
2217
+ "type": "string"
2218
+ },
2219
+ "systemName": {
2220
+ "type": "string"
2221
+ },
2222
+ "consistencyChecks": {
2223
+ "type": "array",
2224
+ "items": {
2225
+ "$schema": "http://json-schema.org/draft-07/schema#",
2226
+ "title": "consistency check",
2227
+ "type": "object",
2228
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
2229
+ "required": [
2230
+ "key",
2231
+ "name",
2232
+ "severity",
2233
+ "message"
2234
+ ],
2235
+ "properties": {
2236
+ "key": {
2237
+ "type": "string",
2238
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2239
+ },
2240
+ "name": {
2241
+ "enum": [
2242
+ "default",
2243
+ "atomsTooClose",
2244
+ "atomsOverlap"
2245
+ ],
2246
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
2247
+ },
2248
+ "severity": {
2249
+ "enum": [
2250
+ "info",
2251
+ "warning",
2252
+ "error"
2253
+ ],
2254
+ "description": "Severity level of the problem, which is used in UI to differentiate."
2255
+ },
2256
+ "message": {
2257
+ "type": "string",
2258
+ "description": "Message generated by the consistency check describing the problem."
2259
+ }
2260
+ }
2261
+ }
2262
+ },
2263
+ "schemaVersion": {
2264
+ "description": "entity's schema version. Used to distinct between different schemas.",
2265
+ "type": "string",
2266
+ "default": "2022.8.16"
2267
+ },
2268
+ "isDefault": {
2269
+ "description": "Identifies that entity is defaultable",
2270
+ "type": "boolean",
2271
+ "default": false
2272
+ },
2273
+ "preProcessors": {
2274
+ "description": "names of the pre-processors for this calculation",
2275
+ "type": "array",
2276
+ "items": {
2277
+ "$schema": "http://json-schema.org/draft-07/schema#",
2278
+ "title": "runtime item schema",
2279
+ "oneOf": [
2280
+ {
2281
+ "$schema": "http://json-schema.org/draft-07/schema#",
2282
+ "title": "name result schema",
2283
+ "type": "object",
2284
+ "properties": {
2285
+ "name": {
2286
+ "description": "The name of this item. e.g. scf_accuracy",
2287
+ "type": "string"
2288
+ }
2289
+ },
2290
+ "required": [
2291
+ "name"
2292
+ ]
2293
+ },
2294
+ {
2295
+ "$schema": "http://json-schema.org/draft-07/schema#",
2296
+ "title": "RuntimeItemString",
2297
+ "description": "name of runtime item in shortened notation",
2298
+ "type": "string"
2299
+ }
2300
+ ]
2301
+ }
2302
+ },
2303
+ "postProcessors": {
2304
+ "description": "names of the post-processors for this calculation",
2305
+ "type": "array",
2306
+ "items": {
2307
+ "$schema": "http://json-schema.org/draft-07/schema#",
2308
+ "title": "runtime item schema",
2309
+ "oneOf": [
2310
+ {
2311
+ "$schema": "http://json-schema.org/draft-07/schema#",
2312
+ "title": "name result schema",
2313
+ "type": "object",
2314
+ "properties": {
2315
+ "name": {
2316
+ "description": "The name of this item. e.g. scf_accuracy",
2317
+ "type": "string"
2318
+ }
2319
+ },
2320
+ "required": [
2321
+ "name"
2322
+ ]
2323
+ },
2324
+ {
2325
+ "$schema": "http://json-schema.org/draft-07/schema#",
2326
+ "title": "RuntimeItemString",
2327
+ "description": "name of runtime item in shortened notation",
2328
+ "type": "string"
2329
+ }
2330
+ ]
2331
+ }
2332
+ },
2333
+ "monitors": {
2334
+ "description": "names of the monitors for this calculation",
2335
+ "type": "array",
2336
+ "items": {
2337
+ "$schema": "http://json-schema.org/draft-07/schema#",
2338
+ "title": "runtime item schema",
2339
+ "oneOf": [
2340
+ {
2341
+ "$schema": "http://json-schema.org/draft-07/schema#",
2342
+ "title": "name result schema",
2343
+ "type": "object",
2344
+ "properties": {
2345
+ "name": {
2346
+ "description": "The name of this item. e.g. scf_accuracy",
2347
+ "type": "string"
2348
+ }
2349
+ },
2350
+ "required": [
2351
+ "name"
2352
+ ]
2353
+ },
2354
+ {
2355
+ "$schema": "http://json-schema.org/draft-07/schema#",
2356
+ "title": "RuntimeItemString",
2357
+ "description": "name of runtime item in shortened notation",
2358
+ "type": "string"
2359
+ }
2360
+ ]
2361
+ }
2362
+ },
2363
+ "results": {
2364
+ "description": "names of the results for this calculation",
2365
+ "type": "array",
2366
+ "items": {
2367
+ "$schema": "http://json-schema.org/draft-07/schema#",
2368
+ "title": "runtime item schema",
2369
+ "oneOf": [
2370
+ {
2371
+ "$schema": "http://json-schema.org/draft-07/schema#",
2372
+ "title": "name result schema",
2373
+ "type": "object",
2374
+ "properties": {
2375
+ "name": {
2376
+ "description": "The name of this item. e.g. scf_accuracy",
2377
+ "type": "string"
2378
+ }
2379
+ },
2380
+ "required": [
2381
+ "name"
2382
+ ]
2383
+ },
2384
+ {
2385
+ "$schema": "http://json-schema.org/draft-07/schema#",
2386
+ "title": "RuntimeItemString",
2387
+ "description": "name of runtime item in shortened notation",
2388
+ "type": "string"
2389
+ }
2390
+ ]
2391
+ }
2392
+ },
2393
+ "tags": {
2394
+ "description": "entity tags",
2395
+ "type": "array",
2396
+ "items": {
2397
+ "type": "string"
2398
+ }
2399
+ },
2400
+ "statusTrack": {
2401
+ "type": "array",
2402
+ "items": {
2403
+ "type": "object",
2404
+ "required": [
2405
+ "trackedAt",
2406
+ "status"
2407
+ ],
2408
+ "properties": {
2409
+ "trackedAt": {
2410
+ "type": "number"
2411
+ },
2412
+ "status": {
2413
+ "type": "string"
2414
+ },
2415
+ "repetition": {
2416
+ "type": "number"
2417
+ }
2418
+ }
2419
+ }
2420
+ },
2421
+ "scope": {
2422
+ "type": "string"
2423
+ }
2424
+ }
2425
+ },
2426
+ {
2427
+ "$schema": "http://json-schema.org/draft-07/schema#",
2428
+ "title": "processing unit schema",
2429
+ "type": "object",
2430
+ "required": [
2431
+ "flowchartId",
2432
+ "inputData",
2433
+ "operation",
2434
+ "operationType",
2435
+ "type"
2436
+ ],
2437
+ "additionalProperties": true,
2438
+ "properties": {
2439
+ "type": {
2440
+ "enum": [
2441
+ "processing"
2442
+ ],
2443
+ "description": "type of the unit",
2444
+ "type": "string"
2445
+ },
2446
+ "operation": {
2447
+ "description": "Contains information about the operation used.",
2448
+ "type": "string"
2449
+ },
2450
+ "operationType": {
2451
+ "description": "Contains information about the specific type of the operation used.",
2452
+ "type": "string"
2453
+ },
2454
+ "inputData": {
2455
+ "description": "unit input (type to be specified by the child units)"
2456
+ },
2457
+ "_id": {
2458
+ "type": "string",
2459
+ "description": "entity identity"
2460
+ },
2461
+ "isDraft": {
2462
+ "type": "boolean"
2463
+ },
2464
+ "name": {
2465
+ "description": "name of the unit. e.g. pw_scf",
2466
+ "type": "string"
2467
+ },
2468
+ "status": {
2469
+ "description": "Status of the unit.",
2470
+ "type": "string",
2471
+ "enum": [
2472
+ "idle",
2473
+ "active",
2474
+ "warning",
2475
+ "error",
2476
+ "finished"
2477
+ ]
2478
+ },
2479
+ "head": {
2480
+ "description": "Whether this unit is the first one to be executed.",
2481
+ "type": "boolean"
2482
+ },
2483
+ "flowchartId": {
2484
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
2485
+ "type": "string"
2486
+ },
2487
+ "next": {
2488
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
2489
+ "type": "string"
2490
+ },
2491
+ "enableRender": {
2492
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
2493
+ "type": "boolean"
2494
+ },
2495
+ "context": {
2496
+ "type": "object"
2497
+ },
2498
+ "slug": {
2499
+ "description": "entity slug",
2500
+ "type": "string"
2501
+ },
2502
+ "systemName": {
2503
+ "type": "string"
2504
+ },
2505
+ "consistencyChecks": {
2506
+ "type": "array",
2507
+ "items": {
2508
+ "$schema": "http://json-schema.org/draft-07/schema#",
2509
+ "title": "consistency check",
2510
+ "type": "object",
2511
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
2512
+ "required": [
2513
+ "key",
2514
+ "name",
2515
+ "severity",
2516
+ "message"
2517
+ ],
2518
+ "properties": {
2519
+ "key": {
2520
+ "type": "string",
2521
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2522
+ },
2523
+ "name": {
2524
+ "enum": [
2525
+ "default",
2526
+ "atomsTooClose",
2527
+ "atomsOverlap"
2528
+ ],
2529
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
2530
+ },
2531
+ "severity": {
2532
+ "enum": [
2533
+ "info",
2534
+ "warning",
2535
+ "error"
2536
+ ],
2537
+ "description": "Severity level of the problem, which is used in UI to differentiate."
2538
+ },
2539
+ "message": {
2540
+ "type": "string",
2541
+ "description": "Message generated by the consistency check describing the problem."
2542
+ }
2543
+ }
2544
+ }
2545
+ },
2546
+ "schemaVersion": {
2547
+ "description": "entity's schema version. Used to distinct between different schemas.",
2548
+ "type": "string",
2549
+ "default": "2022.8.16"
2550
+ },
2551
+ "isDefault": {
2552
+ "description": "Identifies that entity is defaultable",
2553
+ "type": "boolean",
2554
+ "default": false
2555
+ },
2556
+ "preProcessors": {
2557
+ "description": "names of the pre-processors for this calculation",
2558
+ "type": "array",
2559
+ "items": {
2560
+ "$schema": "http://json-schema.org/draft-07/schema#",
2561
+ "title": "runtime item schema",
2562
+ "oneOf": [
2563
+ {
2564
+ "$schema": "http://json-schema.org/draft-07/schema#",
2565
+ "title": "name result schema",
2566
+ "type": "object",
2567
+ "properties": {
2568
+ "name": {
2569
+ "description": "The name of this item. e.g. scf_accuracy",
2570
+ "type": "string"
2571
+ }
2572
+ },
2573
+ "required": [
2574
+ "name"
2575
+ ]
2576
+ },
2577
+ {
2578
+ "$schema": "http://json-schema.org/draft-07/schema#",
2579
+ "title": "RuntimeItemString",
2580
+ "description": "name of runtime item in shortened notation",
2581
+ "type": "string"
2582
+ }
2583
+ ]
2584
+ }
2585
+ },
2586
+ "postProcessors": {
2587
+ "description": "names of the post-processors for this calculation",
2588
+ "type": "array",
2589
+ "items": {
2590
+ "$schema": "http://json-schema.org/draft-07/schema#",
2591
+ "title": "runtime item schema",
2592
+ "oneOf": [
2593
+ {
2594
+ "$schema": "http://json-schema.org/draft-07/schema#",
2595
+ "title": "name result schema",
2596
+ "type": "object",
2597
+ "properties": {
2598
+ "name": {
2599
+ "description": "The name of this item. e.g. scf_accuracy",
2600
+ "type": "string"
2601
+ }
2602
+ },
2603
+ "required": [
2604
+ "name"
2605
+ ]
2606
+ },
2607
+ {
2608
+ "$schema": "http://json-schema.org/draft-07/schema#",
2609
+ "title": "RuntimeItemString",
2610
+ "description": "name of runtime item in shortened notation",
2611
+ "type": "string"
2612
+ }
2613
+ ]
2614
+ }
2615
+ },
2616
+ "monitors": {
2617
+ "description": "names of the monitors for this calculation",
2618
+ "type": "array",
2619
+ "items": {
2620
+ "$schema": "http://json-schema.org/draft-07/schema#",
2621
+ "title": "runtime item schema",
2622
+ "oneOf": [
2623
+ {
2624
+ "$schema": "http://json-schema.org/draft-07/schema#",
2625
+ "title": "name result schema",
2626
+ "type": "object",
2627
+ "properties": {
2628
+ "name": {
2629
+ "description": "The name of this item. e.g. scf_accuracy",
2630
+ "type": "string"
2631
+ }
2632
+ },
2633
+ "required": [
2634
+ "name"
2635
+ ]
2636
+ },
2637
+ {
2638
+ "$schema": "http://json-schema.org/draft-07/schema#",
2639
+ "title": "RuntimeItemString",
2640
+ "description": "name of runtime item in shortened notation",
2641
+ "type": "string"
2642
+ }
2643
+ ]
2644
+ }
2645
+ },
2646
+ "results": {
2647
+ "description": "names of the results for this calculation",
2648
+ "type": "array",
2649
+ "items": {
2650
+ "$schema": "http://json-schema.org/draft-07/schema#",
2651
+ "title": "runtime item schema",
2652
+ "oneOf": [
2653
+ {
2654
+ "$schema": "http://json-schema.org/draft-07/schema#",
2655
+ "title": "name result schema",
2656
+ "type": "object",
2657
+ "properties": {
2658
+ "name": {
2659
+ "description": "The name of this item. e.g. scf_accuracy",
2660
+ "type": "string"
2661
+ }
2662
+ },
2663
+ "required": [
2664
+ "name"
2665
+ ]
2666
+ },
2667
+ {
2668
+ "$schema": "http://json-schema.org/draft-07/schema#",
2669
+ "title": "RuntimeItemString",
2670
+ "description": "name of runtime item in shortened notation",
2671
+ "type": "string"
2672
+ }
2673
+ ]
2674
+ }
2675
+ },
2676
+ "tags": {
2677
+ "description": "entity tags",
2678
+ "type": "array",
2679
+ "items": {
2680
+ "type": "string"
2681
+ }
2682
+ },
2683
+ "statusTrack": {
2684
+ "type": "array",
2685
+ "items": {
2686
+ "type": "object",
2687
+ "required": [
2688
+ "trackedAt",
2689
+ "status"
2690
+ ],
2691
+ "properties": {
2692
+ "trackedAt": {
2693
+ "type": "number"
2694
+ },
2695
+ "status": {
2696
+ "type": "string"
2697
+ },
2698
+ "repetition": {
2699
+ "type": "number"
2700
+ }
2701
+ }
2702
+ }
2703
+ }
2704
+ }
2705
+ },
2706
+ {
2707
+ "$schema": "http://json-schema.org/draft-07/schema#",
2708
+ "title": "map unit schema",
2709
+ "type": "object",
2710
+ "required": [
2711
+ "flowchartId",
2712
+ "input",
2713
+ "type",
2714
+ "workflowId"
2715
+ ],
2716
+ "additionalProperties": true,
2717
+ "properties": {
2718
+ "type": {
2719
+ "enum": [
2720
+ "map"
2721
+ ],
2722
+ "description": "type of the unit",
2723
+ "type": "string"
2724
+ },
2725
+ "workflowId": {
2726
+ "description": "Id of workflow to run inside map",
2727
+ "type": "string"
2728
+ },
2729
+ "input": {
2730
+ "description": "Input information for map.",
2731
+ "type": "object",
2732
+ "required": [
2733
+ "target"
2734
+ ],
2735
+ "properties": {
2736
+ "target": {
2737
+ "description": "Name of the target variable to substitute using the values below. e.g. K_POINTS",
2738
+ "type": "string"
2739
+ },
2740
+ "scope": {
2741
+ "description": "Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.",
2742
+ "type": "string"
2743
+ },
2744
+ "name": {
2745
+ "description": "Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.",
2746
+ "type": "string"
2747
+ },
2748
+ "values": {
2749
+ "description": "Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution",
2750
+ "type": "array",
2751
+ "items": {
2752
+ "oneOf": [
2753
+ {
2754
+ "type": "string"
2755
+ },
2756
+ {
2757
+ "type": "number"
2758
+ },
2759
+ {
2760
+ "type": "object"
2761
+ }
2762
+ ]
2763
+ }
2764
+ },
2765
+ "useValues": {
2766
+ "type": "boolean"
2767
+ }
2768
+ }
2769
+ },
2770
+ "_id": {
2771
+ "type": "string",
2772
+ "description": "entity identity"
2773
+ },
2774
+ "isDraft": {
2775
+ "type": "boolean"
2776
+ },
2777
+ "name": {
2778
+ "description": "name of the unit. e.g. pw_scf",
2779
+ "type": "string"
2780
+ },
2781
+ "status": {
2782
+ "description": "Status of the unit.",
2783
+ "type": "string",
2784
+ "enum": [
2785
+ "idle",
2786
+ "active",
2787
+ "warning",
2788
+ "error",
2789
+ "finished"
2790
+ ]
2791
+ },
2792
+ "head": {
2793
+ "description": "Whether this unit is the first one to be executed.",
2794
+ "type": "boolean"
2795
+ },
2796
+ "flowchartId": {
2797
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
2798
+ "type": "string"
2799
+ },
2800
+ "next": {
2801
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
2802
+ "type": "string"
2803
+ },
2804
+ "enableRender": {
2805
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
2806
+ "type": "boolean"
2807
+ },
2808
+ "context": {
2809
+ "type": "object"
2810
+ },
2811
+ "slug": {
2812
+ "description": "entity slug",
2813
+ "type": "string"
2814
+ },
2815
+ "systemName": {
2816
+ "type": "string"
2817
+ },
2818
+ "consistencyChecks": {
2819
+ "type": "array",
2820
+ "items": {
2821
+ "$schema": "http://json-schema.org/draft-07/schema#",
2822
+ "title": "consistency check",
2823
+ "type": "object",
2824
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
2825
+ "required": [
2826
+ "key",
2827
+ "name",
2828
+ "severity",
2829
+ "message"
2830
+ ],
2831
+ "properties": {
2832
+ "key": {
2833
+ "type": "string",
2834
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2835
+ },
2836
+ "name": {
2837
+ "enum": [
2838
+ "default",
2839
+ "atomsTooClose",
2840
+ "atomsOverlap"
2841
+ ],
2842
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
2843
+ },
2844
+ "severity": {
2845
+ "enum": [
2846
+ "info",
2847
+ "warning",
2848
+ "error"
2849
+ ],
2850
+ "description": "Severity level of the problem, which is used in UI to differentiate."
2851
+ },
2852
+ "message": {
2853
+ "type": "string",
2854
+ "description": "Message generated by the consistency check describing the problem."
2855
+ }
2856
+ }
2857
+ }
2858
+ },
2859
+ "schemaVersion": {
2860
+ "description": "entity's schema version. Used to distinct between different schemas.",
2861
+ "type": "string",
2862
+ "default": "2022.8.16"
2863
+ },
2864
+ "isDefault": {
2865
+ "description": "Identifies that entity is defaultable",
2866
+ "type": "boolean",
2867
+ "default": false
2868
+ },
2869
+ "preProcessors": {
2870
+ "description": "names of the pre-processors for this calculation",
2871
+ "type": "array",
2872
+ "items": {
2873
+ "$schema": "http://json-schema.org/draft-07/schema#",
2874
+ "title": "runtime item schema",
2875
+ "oneOf": [
2876
+ {
2877
+ "$schema": "http://json-schema.org/draft-07/schema#",
2878
+ "title": "name result schema",
2879
+ "type": "object",
2880
+ "properties": {
2881
+ "name": {
2882
+ "description": "The name of this item. e.g. scf_accuracy",
2883
+ "type": "string"
2884
+ }
2885
+ },
2886
+ "required": [
2887
+ "name"
2888
+ ]
2889
+ },
2890
+ {
2891
+ "$schema": "http://json-schema.org/draft-07/schema#",
2892
+ "title": "RuntimeItemString",
2893
+ "description": "name of runtime item in shortened notation",
2894
+ "type": "string"
2895
+ }
2896
+ ]
2897
+ }
2898
+ },
2899
+ "postProcessors": {
2900
+ "description": "names of the post-processors for this calculation",
2901
+ "type": "array",
2902
+ "items": {
2903
+ "$schema": "http://json-schema.org/draft-07/schema#",
2904
+ "title": "runtime item schema",
2905
+ "oneOf": [
2906
+ {
2907
+ "$schema": "http://json-schema.org/draft-07/schema#",
2908
+ "title": "name result schema",
2909
+ "type": "object",
2910
+ "properties": {
2911
+ "name": {
2912
+ "description": "The name of this item. e.g. scf_accuracy",
2913
+ "type": "string"
2914
+ }
2915
+ },
2916
+ "required": [
2917
+ "name"
2918
+ ]
2919
+ },
2920
+ {
2921
+ "$schema": "http://json-schema.org/draft-07/schema#",
2922
+ "title": "RuntimeItemString",
2923
+ "description": "name of runtime item in shortened notation",
2924
+ "type": "string"
2925
+ }
2926
+ ]
2927
+ }
2928
+ },
2929
+ "monitors": {
2930
+ "description": "names of the monitors for this calculation",
2931
+ "type": "array",
2932
+ "items": {
2933
+ "$schema": "http://json-schema.org/draft-07/schema#",
2934
+ "title": "runtime item schema",
2935
+ "oneOf": [
2936
+ {
2937
+ "$schema": "http://json-schema.org/draft-07/schema#",
2938
+ "title": "name result schema",
2939
+ "type": "object",
2940
+ "properties": {
2941
+ "name": {
2942
+ "description": "The name of this item. e.g. scf_accuracy",
2943
+ "type": "string"
2944
+ }
2945
+ },
2946
+ "required": [
2947
+ "name"
2948
+ ]
2949
+ },
2950
+ {
2951
+ "$schema": "http://json-schema.org/draft-07/schema#",
2952
+ "title": "RuntimeItemString",
2953
+ "description": "name of runtime item in shortened notation",
2954
+ "type": "string"
2955
+ }
2956
+ ]
2957
+ }
2958
+ },
2959
+ "results": {
2960
+ "description": "names of the results for this calculation",
2961
+ "type": "array",
2962
+ "items": {
2963
+ "$schema": "http://json-schema.org/draft-07/schema#",
2964
+ "title": "runtime item schema",
2965
+ "oneOf": [
2966
+ {
2967
+ "$schema": "http://json-schema.org/draft-07/schema#",
2968
+ "title": "name result schema",
2969
+ "type": "object",
2970
+ "properties": {
2971
+ "name": {
2972
+ "description": "The name of this item. e.g. scf_accuracy",
2973
+ "type": "string"
2974
+ }
2975
+ },
2976
+ "required": [
2977
+ "name"
2978
+ ]
2979
+ },
2980
+ {
2981
+ "$schema": "http://json-schema.org/draft-07/schema#",
2982
+ "title": "RuntimeItemString",
2983
+ "description": "name of runtime item in shortened notation",
2984
+ "type": "string"
2985
+ }
2986
+ ]
2987
+ }
2988
+ },
2989
+ "tags": {
2990
+ "description": "entity tags",
2991
+ "type": "array",
2992
+ "items": {
2993
+ "type": "string"
2994
+ }
2995
+ },
2996
+ "statusTrack": {
2997
+ "type": "array",
2998
+ "items": {
2999
+ "type": "object",
3000
+ "required": [
3001
+ "trackedAt",
3002
+ "status"
3003
+ ],
3004
+ "properties": {
3005
+ "trackedAt": {
3006
+ "type": "number"
3007
+ },
3008
+ "status": {
3009
+ "type": "string"
3010
+ },
3011
+ "repetition": {
3012
+ "type": "number"
3013
+ }
3014
+ }
3015
+ }
3016
+ }
3017
+ }
3018
+ },
3019
+ {
3020
+ "$schema": "http://json-schema.org/draft-07/schema#",
3021
+ "title": "subworkflow unit schema",
3022
+ "type": "object",
3023
+ "required": [
3024
+ "type",
3025
+ "flowchartId"
3026
+ ],
3027
+ "additionalProperties": true,
3028
+ "properties": {
3029
+ "type": {
3030
+ "enum": [
3031
+ "subworkflow"
3032
+ ],
3033
+ "description": "type of the unit",
3034
+ "type": "string"
3035
+ },
3036
+ "_id": {
3037
+ "type": "string",
3038
+ "description": "entity identity"
3039
+ },
3040
+ "isDraft": {
3041
+ "type": "boolean"
3042
+ },
3043
+ "name": {
3044
+ "description": "name of the unit. e.g. pw_scf",
3045
+ "type": "string"
3046
+ },
3047
+ "status": {
3048
+ "description": "Status of the unit.",
3049
+ "type": "string",
3050
+ "enum": [
3051
+ "idle",
3052
+ "active",
3053
+ "warning",
3054
+ "error",
3055
+ "finished"
3056
+ ]
3057
+ },
3058
+ "head": {
3059
+ "description": "Whether this unit is the first one to be executed.",
3060
+ "type": "boolean"
3061
+ },
3062
+ "flowchartId": {
3063
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
3064
+ "type": "string"
3065
+ },
3066
+ "next": {
3067
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
3068
+ "type": "string"
3069
+ },
3070
+ "enableRender": {
3071
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
3072
+ "type": "boolean"
3073
+ },
3074
+ "context": {
3075
+ "type": "object"
3076
+ },
3077
+ "slug": {
3078
+ "description": "entity slug",
3079
+ "type": "string"
3080
+ },
3081
+ "systemName": {
3082
+ "type": "string"
3083
+ },
3084
+ "consistencyChecks": {
3085
+ "type": "array",
3086
+ "items": {
3087
+ "$schema": "http://json-schema.org/draft-07/schema#",
3088
+ "title": "consistency check",
3089
+ "type": "object",
3090
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
3091
+ "required": [
3092
+ "key",
3093
+ "name",
3094
+ "severity",
3095
+ "message"
3096
+ ],
3097
+ "properties": {
3098
+ "key": {
3099
+ "type": "string",
3100
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
3101
+ },
3102
+ "name": {
3103
+ "enum": [
3104
+ "default",
3105
+ "atomsTooClose",
3106
+ "atomsOverlap"
3107
+ ],
3108
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
3109
+ },
3110
+ "severity": {
3111
+ "enum": [
3112
+ "info",
3113
+ "warning",
3114
+ "error"
3115
+ ],
3116
+ "description": "Severity level of the problem, which is used in UI to differentiate."
3117
+ },
3118
+ "message": {
3119
+ "type": "string",
3120
+ "description": "Message generated by the consistency check describing the problem."
3121
+ }
3122
+ }
3123
+ }
3124
+ },
3125
+ "schemaVersion": {
3126
+ "description": "entity's schema version. Used to distinct between different schemas.",
3127
+ "type": "string",
3128
+ "default": "2022.8.16"
3129
+ },
3130
+ "isDefault": {
3131
+ "description": "Identifies that entity is defaultable",
3132
+ "type": "boolean",
3133
+ "default": false
3134
+ },
3135
+ "preProcessors": {
3136
+ "description": "names of the pre-processors for this calculation",
3137
+ "type": "array",
3138
+ "items": {
3139
+ "$schema": "http://json-schema.org/draft-07/schema#",
3140
+ "title": "runtime item schema",
3141
+ "oneOf": [
3142
+ {
3143
+ "$schema": "http://json-schema.org/draft-07/schema#",
3144
+ "title": "name result schema",
3145
+ "type": "object",
3146
+ "properties": {
3147
+ "name": {
3148
+ "description": "The name of this item. e.g. scf_accuracy",
3149
+ "type": "string"
3150
+ }
3151
+ },
3152
+ "required": [
3153
+ "name"
3154
+ ]
3155
+ },
3156
+ {
3157
+ "$schema": "http://json-schema.org/draft-07/schema#",
3158
+ "title": "RuntimeItemString",
3159
+ "description": "name of runtime item in shortened notation",
3160
+ "type": "string"
3161
+ }
3162
+ ]
3163
+ }
3164
+ },
3165
+ "postProcessors": {
3166
+ "description": "names of the post-processors for this calculation",
3167
+ "type": "array",
3168
+ "items": {
3169
+ "$schema": "http://json-schema.org/draft-07/schema#",
3170
+ "title": "runtime item schema",
3171
+ "oneOf": [
3172
+ {
3173
+ "$schema": "http://json-schema.org/draft-07/schema#",
3174
+ "title": "name result schema",
3175
+ "type": "object",
3176
+ "properties": {
3177
+ "name": {
3178
+ "description": "The name of this item. e.g. scf_accuracy",
3179
+ "type": "string"
3180
+ }
3181
+ },
3182
+ "required": [
3183
+ "name"
3184
+ ]
3185
+ },
3186
+ {
3187
+ "$schema": "http://json-schema.org/draft-07/schema#",
3188
+ "title": "RuntimeItemString",
3189
+ "description": "name of runtime item in shortened notation",
3190
+ "type": "string"
3191
+ }
3192
+ ]
3193
+ }
3194
+ },
3195
+ "monitors": {
3196
+ "description": "names of the monitors for this calculation",
3197
+ "type": "array",
3198
+ "items": {
3199
+ "$schema": "http://json-schema.org/draft-07/schema#",
3200
+ "title": "runtime item schema",
3201
+ "oneOf": [
3202
+ {
3203
+ "$schema": "http://json-schema.org/draft-07/schema#",
3204
+ "title": "name result schema",
3205
+ "type": "object",
3206
+ "properties": {
3207
+ "name": {
3208
+ "description": "The name of this item. e.g. scf_accuracy",
3209
+ "type": "string"
3210
+ }
3211
+ },
3212
+ "required": [
3213
+ "name"
3214
+ ]
3215
+ },
3216
+ {
3217
+ "$schema": "http://json-schema.org/draft-07/schema#",
3218
+ "title": "RuntimeItemString",
3219
+ "description": "name of runtime item in shortened notation",
3220
+ "type": "string"
3221
+ }
3222
+ ]
3223
+ }
3224
+ },
3225
+ "results": {
3226
+ "description": "names of the results for this calculation",
3227
+ "type": "array",
3228
+ "items": {
3229
+ "$schema": "http://json-schema.org/draft-07/schema#",
3230
+ "title": "runtime item schema",
3231
+ "oneOf": [
3232
+ {
3233
+ "$schema": "http://json-schema.org/draft-07/schema#",
3234
+ "title": "name result schema",
3235
+ "type": "object",
3236
+ "properties": {
3237
+ "name": {
3238
+ "description": "The name of this item. e.g. scf_accuracy",
3239
+ "type": "string"
3240
+ }
3241
+ },
3242
+ "required": [
3243
+ "name"
3244
+ ]
3245
+ },
3246
+ {
3247
+ "$schema": "http://json-schema.org/draft-07/schema#",
3248
+ "title": "RuntimeItemString",
3249
+ "description": "name of runtime item in shortened notation",
3250
+ "type": "string"
3251
+ }
3252
+ ]
3253
+ }
3254
+ },
3255
+ "tags": {
3256
+ "description": "entity tags",
3257
+ "type": "array",
3258
+ "items": {
3259
+ "type": "string"
3260
+ }
3261
+ },
3262
+ "statusTrack": {
3263
+ "type": "array",
3264
+ "items": {
3265
+ "type": "object",
3266
+ "required": [
3267
+ "trackedAt",
3268
+ "status"
3269
+ ],
3270
+ "properties": {
3271
+ "trackedAt": {
3272
+ "type": "number"
3273
+ },
3274
+ "status": {
3275
+ "type": "string"
3276
+ },
3277
+ "repetition": {
3278
+ "type": "number"
3279
+ }
3280
+ }
3281
+ }
3282
+ }
3283
+ }
3284
+ }
3285
+ ],
3286
+ "discriminator": {
3287
+ "propertyName": "type"
3288
+ },
3289
+ "required": [
3290
+ "type"
3291
+ ]
3292
+ }