@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

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 (596) hide show
  1. package/.eslintrc.json +1 -1
  2. package/{build_schemas.js → build_schemas.ts} +3 -2
  3. package/compile_ts.ts +1 -1
  4. package/{lib → dist}/js/esse/utils.js +1 -0
  5. package/{lib → dist}/js/utils/ajv.js +4 -0
  6. package/package.json +31 -25
  7. package/schema/system/timestampable.json +2 -16
  8. package/src/js/esse/utils.ts +1 -0
  9. package/src/js/utils/ajv.ts +5 -1
  10. package/tsconfig-transpile.json +3 -0
  11. package/tsconfig.json +1 -32
  12. package/lib/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
  13. package/lib/js/example/3pse/file/applications/espresso/7.2/pw.x.json +0 -94
  14. package/lib/js/example/core/abstract/2d_data.json +0 -19
  15. package/lib/js/example/core/abstract/2d_plot.json +0 -26
  16. package/lib/js/example/core/abstract/3d_grid.json +0 -12
  17. package/lib/js/example/core/abstract/3d_tensor.json +0 -17
  18. package/lib/js/example/core/abstract/3d_vector_basis.json +0 -17
  19. package/lib/js/example/core/abstract/point.json +0 -5
  20. package/lib/js/example/core/abstract/vector.json +0 -5
  21. package/lib/js/example/core/primitive/1d_data_series.json +0 -12
  22. package/lib/js/example/core/primitive/3d_lattice.json +0 -8
  23. package/lib/js/example/core/primitive/array_of_3_booleans.json +0 -5
  24. package/lib/js/example/core/primitive/array_of_3_numbers.json +0 -5
  25. package/lib/js/example/core/primitive/array_of_ids.json +0 -8
  26. package/lib/js/example/core/primitive/axis.json +0 -4
  27. package/lib/js/example/core/primitive/scalar.json +0 -3
  28. package/lib/js/example/core/primitive/string.json +0 -3
  29. package/lib/js/example/core/reference/experiment/condition.json +0 -12
  30. package/lib/js/example/core/reference/experiment/location.json +0 -4
  31. package/lib/js/example/core/reference/experiment.json +0 -38
  32. package/lib/js/example/core/reference/literature/name.json +0 -5
  33. package/lib/js/example/core/reference/literature/pages.json +0 -4
  34. package/lib/js/example/core/reference/literature.json +0 -10
  35. package/lib/js/example/core/reference/modeling/exabyte.json +0 -9
  36. package/lib/js/example/core/reference/modeling.json +0 -9
  37. package/lib/js/example/core/reference.json +0 -9
  38. package/lib/js/example/core/reusable/atomic_vectors.json +0 -18
  39. package/lib/js/example/core/reusable/band_gap.json +0 -16
  40. package/lib/js/example/core/reusable/energy.json +0 -5
  41. package/lib/js/example/core/reusable/file_metadata.json +0 -5
  42. package/lib/js/example/core/reusable/object_storage_container_data.json +0 -8
  43. package/lib/js/example/element.json +0 -17
  44. package/lib/js/example/job/compute.json +0 -26
  45. package/lib/js/example/job.json +0 -183
  46. package/lib/js/example/material.json +0 -128
  47. package/lib/js/example/method/categorized_method.json +0 -47
  48. package/lib/js/example/method/method_parameters.json +0 -3
  49. package/lib/js/example/method.json +0 -7
  50. package/lib/js/example/methods_directory/legacy/localorbital.json +0 -4
  51. package/lib/js/example/methods_directory/legacy/pseudopotential.json +0 -4
  52. package/lib/js/example/methods_directory/legacy/regression.json +0 -61
  53. package/lib/js/example/methods_directory/legacy/unknown.json +0 -4
  54. package/lib/js/example/methods_directory/mathematical/cg.json +0 -10
  55. package/lib/js/example/methods_directory/mathematical/regression.json +0 -65
  56. package/lib/js/example/methods_directory/physical/ao/dunning.json +0 -13
  57. package/lib/js/example/methods_directory/physical/psp/file.json +0 -54
  58. package/lib/js/example/methods_directory/physical/psp.json +0 -67
  59. package/lib/js/example/methods_directory/physical/pw.json +0 -9
  60. package/lib/js/example/methods_directory/physical/smearing.json +0 -10
  61. package/lib/js/example/methods_directory/physical/tetrahedron.json +0 -10
  62. package/lib/js/example/model/categorized_model.json +0 -77
  63. package/lib/js/example/model/model_parameters.json +0 -7
  64. package/lib/js/example/model.json +0 -11
  65. package/lib/js/example/models_category/pb/qm/abin/gw.json +0 -7
  66. package/lib/js/example/models_category/pb/qm/dft/ksdft.json +0 -6
  67. package/lib/js/example/models_category/pb/qm/semp.json +0 -5
  68. package/lib/js/example/models_directory/gga.json +0 -15
  69. package/lib/js/example/models_directory/gw.json +0 -15
  70. package/lib/js/example/models_directory/hybrid.json +0 -15
  71. package/lib/js/example/models_directory/lda.json +0 -15
  72. package/lib/js/example/models_directory/legacy/dft.json +0 -12
  73. package/lib/js/example/models_directory/legacy/ml.json +0 -11
  74. package/lib/js/example/models_directory/legacy/unknown.json +0 -11
  75. package/lib/js/example/models_directory/re.json +0 -10
  76. package/lib/js/example/project.json +0 -25
  77. package/lib/js/example/properties_directory/electronic_configuration.json +0 -4
  78. package/lib/js/example/properties_directory/elemental/atomic_radius.json +0 -4
  79. package/lib/js/example/properties_directory/elemental/electronegativity.json +0 -4
  80. package/lib/js/example/properties_directory/elemental/ionization_potential.json +0 -4
  81. package/lib/js/example/properties_directory/non_scalar/band_gaps.json +0 -25
  82. package/lib/js/example/properties_directory/non_scalar/band_structure.json +0 -47
  83. package/lib/js/example/properties_directory/non_scalar/charge_density_profile.json +0 -22
  84. package/lib/js/example/properties_directory/non_scalar/density_of_states.json +0 -55
  85. package/lib/js/example/properties_directory/non_scalar/dielectric_tensor.json +0 -133
  86. package/lib/js/example/properties_directory/non_scalar/file_content.json +0 -13
  87. package/lib/js/example/properties_directory/non_scalar/hubbard_u.json +0 -24
  88. package/lib/js/example/properties_directory/non_scalar/hubbard_v.json +0 -22
  89. package/lib/js/example/properties_directory/non_scalar/hubbard_v_nn.json +0 -24
  90. package/lib/js/example/properties_directory/non_scalar/phonon_dispersions.json +0 -41
  91. package/lib/js/example/properties_directory/non_scalar/phonon_dos.json +0 -37
  92. package/lib/js/example/properties_directory/non_scalar/potential_profile.json +0 -32
  93. package/lib/js/example/properties_directory/non_scalar/reaction_energy_profile.json +0 -30
  94. package/lib/js/example/properties_directory/non_scalar/stress_tensor.json +0 -21
  95. package/lib/js/example/properties_directory/non_scalar/total_energy_contributions.json +0 -44
  96. package/lib/js/example/properties_directory/non_scalar/vibrational_spectrum.json +0 -25
  97. package/lib/js/example/properties_directory/scalar/electron_affinity.json +0 -5
  98. package/lib/js/example/properties_directory/scalar/fermi_energy.json +0 -5
  99. package/lib/js/example/properties_directory/scalar/formation_energy.json +0 -5
  100. package/lib/js/example/properties_directory/scalar/ionization_potential.json +0 -5
  101. package/lib/js/example/properties_directory/scalar/pressure.json +0 -5
  102. package/lib/js/example/properties_directory/scalar/reaction_energy_barrier.json +0 -5
  103. package/lib/js/example/properties_directory/scalar/surface_energy.json +0 -5
  104. package/lib/js/example/properties_directory/scalar/total_energy.json +0 -5
  105. package/lib/js/example/properties_directory/scalar/total_force.json +0 -5
  106. package/lib/js/example/properties_directory/scalar/valence_band_offset.json +0 -5
  107. package/lib/js/example/properties_directory/scalar/zero_point_energy.json +0 -5
  108. package/lib/js/example/properties_directory/structural/atomic_forces.json +0 -22
  109. package/lib/js/example/properties_directory/structural/basis/atomic_constraints.json +0 -21
  110. package/lib/js/example/properties_directory/structural/basis/atomic_coordinate.json +0 -8
  111. package/lib/js/example/properties_directory/structural/basis/atomic_coordinates.json +0 -21
  112. package/lib/js/example/properties_directory/structural/basis/atomic_element.json +0 -4
  113. package/lib/js/example/properties_directory/structural/basis/bonds.json +0 -24
  114. package/lib/js/example/properties_directory/structural/basis.json +0 -46
  115. package/lib/js/example/properties_directory/structural/density.json +0 -5
  116. package/lib/js/example/properties_directory/structural/elemental_ratio.json +0 -5
  117. package/lib/js/example/properties_directory/structural/inchi.json +0 -4
  118. package/lib/js/example/properties_directory/structural/inchi_key.json +0 -4
  119. package/lib/js/example/properties_directory/structural/lattice/lattice_bravais.json +0 -13
  120. package/lib/js/example/properties_directory/structural/lattice/lattice_vectors.json +0 -19
  121. package/lib/js/example/properties_directory/structural/lattice.json +0 -33
  122. package/lib/js/example/properties_directory/structural/magnetic_moments.json +0 -22
  123. package/lib/js/example/properties_directory/structural/molecular_pattern.json +0 -71
  124. package/lib/js/example/properties_directory/structural/p_norm.json +0 -5
  125. package/lib/js/example/properties_directory/structural/symmetry.json +0 -9
  126. package/lib/js/example/properties_directory/structural/volume.json +0 -5
  127. package/lib/js/example/properties_directory/workflow/convergence/electronic.json +0 -15
  128. package/lib/js/example/properties_directory/workflow/convergence/ionic.json +0 -20
  129. package/lib/js/example/properties_directory/workflow/convergence/kpoint.json +0 -22
  130. package/lib/js/example/property/base.json +0 -31
  131. package/lib/js/example/software/application.json +0 -7
  132. package/lib/js/example/software/executable.json +0 -20
  133. package/lib/js/example/software/flavor.json +0 -9
  134. package/lib/js/example/software/template.json +0 -14
  135. package/lib/js/example/software_directory/ml/exabyteml.json +0 -6
  136. package/lib/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -20
  137. package/lib/js/example/software_directory/ml/unit/execution/initialize.json +0 -23
  138. package/lib/js/example/software_directory/ml/unit/execution/score.json +0 -18
  139. package/lib/js/example/software_directory/ml/unit/execution/train.json +0 -29
  140. package/lib/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -14
  141. package/lib/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -26
  142. package/lib/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -13
  143. package/lib/js/example/software_directory/modeling/espresso/arguments.json +0 -5
  144. package/lib/js/example/software_directory/modeling/espresso.json +0 -6
  145. package/lib/js/example/software_directory/modeling/nwchem.json +0 -6
  146. package/lib/js/example/software_directory/modeling/unit/execution.json +0 -19
  147. package/lib/js/example/software_directory/modeling/vasp.json +0 -6
  148. package/lib/js/example/software_directory/scripting/jupyter_lab.json +0 -8
  149. package/lib/js/example/software_directory/scripting/python.json +0 -8
  150. package/lib/js/example/software_directory/scripting/shell.json +0 -8
  151. package/lib/js/example/software_directory/scripting/unit/execution.json +0 -22
  152. package/lib/js/example/system/_material.json +0 -5
  153. package/lib/js/example/system/_parent_job.json +0 -5
  154. package/lib/js/example/system/_project.json +0 -5
  155. package/lib/js/example/system/consistency_check.json +0 -6
  156. package/lib/js/example/system/creator.json +0 -5
  157. package/lib/js/example/system/entity_reference.json +0 -5
  158. package/lib/js/example/system/file_source.json +0 -6
  159. package/lib/js/example/system/iframe_message.json +0 -9
  160. package/lib/js/example/system/message.json +0 -16
  161. package/lib/js/example/system/owner.json +0 -5
  162. package/lib/js/example/workflow/subworkflow.json +0 -93
  163. package/lib/js/example/workflow/unit/assignment.json +0 -19
  164. package/lib/js/example/workflow/unit/condition.json +0 -22
  165. package/lib/js/example/workflow/unit/execution.json +0 -66
  166. package/lib/js/example/workflow/unit/input/_inputItemScope.json +0 -4
  167. package/lib/js/example/workflow/unit/io/api.json +0 -31
  168. package/lib/js/example/workflow/unit/io/db.json +0 -15
  169. package/lib/js/example/workflow/unit/io/object_storage.json +0 -12
  170. package/lib/js/example/workflow/unit/io.json +0 -41
  171. package/lib/js/example/workflow/unit/map.json +0 -16
  172. package/lib/js/example/workflow/unit/processing.json +0 -13
  173. package/lib/js/example/workflow/unit/reduce.json +0 -16
  174. package/lib/js/example/workflow/unit/runtime/runtime_items.json +0 -14
  175. package/lib/js/example/workflow.json +0 -129
  176. package/lib/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json +0 -79
  177. package/lib/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
  178. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +0 -72
  179. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +0 -30
  180. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +0 -89
  181. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +0 -54
  182. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +0 -181
  183. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +0 -163
  184. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +0 -219
  185. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +0 -216
  186. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +0 -87
  187. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +0 -652
  188. package/lib/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +0 -1776
  189. package/lib/js/schema/core/abstract/2d_data.json +0 -31
  190. package/lib/js/schema/core/abstract/2d_plot.json +0 -74
  191. package/lib/js/schema/core/abstract/3d_grid.json +0 -32
  192. package/lib/js/schema/core/abstract/3d_tensor.json +0 -18
  193. package/lib/js/schema/core/abstract/3d_vector_basis.json +0 -43
  194. package/lib/js/schema/core/abstract/point.json +0 -11
  195. package/lib/js/schema/core/abstract/vector.json +0 -27
  196. package/lib/js/schema/core/primitive/1d_data_series.json +0 -16
  197. package/lib/js/schema/core/primitive/3d_lattice.json +0 -40
  198. package/lib/js/schema/core/primitive/array_of_3_booleans.json +0 -11
  199. package/lib/js/schema/core/primitive/array_of_3_numbers.json +0 -11
  200. package/lib/js/schema/core/primitive/array_of_ids.json +0 -16
  201. package/lib/js/schema/core/primitive/array_of_strings.json +0 -11
  202. package/lib/js/schema/core/primitive/axis.json +0 -19
  203. package/lib/js/schema/core/primitive/group_info.json +0 -16
  204. package/lib/js/schema/core/primitive/integer_one_or_zero.json +0 -8
  205. package/lib/js/schema/core/primitive/linked_list/base_node.json +0 -36
  206. package/lib/js/schema/core/primitive/linked_list/named_node.json +0 -40
  207. package/lib/js/schema/core/primitive/linked_list/named_node_in_group.json +0 -48
  208. package/lib/js/schema/core/primitive/linked_list/node_with_type.json +0 -39
  209. package/lib/js/schema/core/primitive/linked_list.json +0 -171
  210. package/lib/js/schema/core/primitive/scalar.json +0 -14
  211. package/lib/js/schema/core/primitive/slugified_entry.json +0 -21
  212. package/lib/js/schema/core/primitive/slugified_entry_or_slug.json +0 -31
  213. package/lib/js/schema/core/primitive/string.json +0 -14
  214. package/lib/js/schema/core/reference/exabyte.json +0 -19
  215. package/lib/js/schema/core/reference/experiment/condition.json +0 -31
  216. package/lib/js/schema/core/reference/experiment/location.json +0 -20
  217. package/lib/js/schema/core/reference/experiment.json +0 -249
  218. package/lib/js/schema/core/reference/literature/name.json +0 -24
  219. package/lib/js/schema/core/reference/literature/pages.json +0 -17
  220. package/lib/js/schema/core/reference/literature.json +0 -131
  221. package/lib/js/schema/core/reference/modeling/exabyte.json +0 -46
  222. package/lib/js/schema/core/reference/modeling.json +0 -52
  223. package/lib/js/schema/core/reference.json +0 -436
  224. package/lib/js/schema/core/reusable/atomic_data/per_orbital.json +0 -22
  225. package/lib/js/schema/core/reusable/atomic_data/per_orbital_pair.json +0 -39
  226. package/lib/js/schema/core/reusable/atomic_data/value_number.json +0 -13
  227. package/lib/js/schema/core/reusable/atomic_data/value_string.json +0 -13
  228. package/lib/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +0 -26
  229. package/lib/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +0 -43
  230. package/lib/js/schema/core/reusable/atomic_orbital.json +0 -32
  231. package/lib/js/schema/core/reusable/atomic_scalars.json +0 -29
  232. package/lib/js/schema/core/reusable/atomic_strings.json +0 -19
  233. package/lib/js/schema/core/reusable/atomic_vectors.json +0 -42
  234. package/lib/js/schema/core/reusable/band_gap.json +0 -64
  235. package/lib/js/schema/core/reusable/categories.json +0 -159
  236. package/lib/js/schema/core/reusable/category_path.json +0 -7
  237. package/lib/js/schema/core/reusable/dielectric_tensor_component.json +0 -46
  238. package/lib/js/schema/core/reusable/energy.json +0 -39
  239. package/lib/js/schema/core/reusable/file_metadata.json +0 -21
  240. package/lib/js/schema/core/reusable/frequency_function_matrix.json +0 -30
  241. package/lib/js/schema/core/reusable/object_storage_container_data.json +0 -32
  242. package/lib/js/schema/definitions/units.json +0 -103
  243. package/lib/js/schema/element.json +0 -103
  244. package/lib/js/schema/in_memory_entity/base.json +0 -65
  245. package/lib/js/schema/in_memory_entity/defaultable.json +0 -70
  246. package/lib/js/schema/in_memory_entity/named.json +0 -69
  247. package/lib/js/schema/in_memory_entity/named_defaultable.json +0 -74
  248. package/lib/js/schema/in_memory_entity/named_defaultable_has_metadata.json +0 -77
  249. package/lib/js/schema/in_memory_entity/named_defaultable_runtime_items.json +0 -194
  250. package/lib/js/schema/job/base.json +0 -378
  251. package/lib/js/schema/job/compute.json +0 -178
  252. package/lib/js/schema/job.json +0 -6866
  253. package/lib/js/schema/material/conventional.json +0 -11
  254. package/lib/js/schema/material.json +0 -645
  255. package/lib/js/schema/method/categorized_method.json +0 -221
  256. package/lib/js/schema/method/method_parameters.json +0 -47
  257. package/lib/js/schema/method/unit_method.json +0 -191
  258. package/lib/js/schema/method.json +0 -28
  259. package/lib/js/schema/methods_category/mathematical/diff/enum_options.json +0 -8
  260. package/lib/js/schema/methods_category/mathematical/diff/fd.json +0 -165
  261. package/lib/js/schema/methods_category/mathematical/diff.json +0 -162
  262. package/lib/js/schema/methods_category/mathematical/discr/enum_options.json +0 -8
  263. package/lib/js/schema/methods_category/mathematical/discr/mesh/enum_options.json +0 -18
  264. package/lib/js/schema/methods_category/mathematical/discr/mesh/hybrid.json +0 -168
  265. package/lib/js/schema/methods_category/mathematical/discr/mesh/nstruct.json +0 -168
  266. package/lib/js/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +0 -171
  267. package/lib/js/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +0 -8
  268. package/lib/js/schema/methods_category/mathematical/discr/mesh/struct.json +0 -168
  269. package/lib/js/schema/methods_category/mathematical/discr/mesh.json +0 -165
  270. package/lib/js/schema/methods_category/mathematical/discr.json +0 -162
  271. package/lib/js/schema/methods_category/mathematical/enum_options.json +0 -45
  272. package/lib/js/schema/methods_category/mathematical/fapprx/basisexp.json +0 -165
  273. package/lib/js/schema/methods_category/mathematical/fapprx/enum_options.json +0 -13
  274. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +0 -18
  275. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/lin.json +0 -168
  276. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/poly.json +0 -168
  277. package/lib/js/schema/methods_category/mathematical/fapprx/ipol/spline.json +0 -168
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  279. package/lib/js/schema/methods_category/mathematical/fapprx.json +0 -162
  280. package/lib/js/schema/methods_category/mathematical/intgr/analytic/enum_options.json +0 -20
  281. package/lib/js/schema/methods_category/mathematical/intgr/analytic/volume.json +0 -178
  282. package/lib/js/schema/methods_category/mathematical/intgr/analytic.json +0 -165
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  564. package/lib/js/schema/workflow/unit/subworkflow.json +0 -267
  565. package/lib/js/schema/workflow/unit.json +0 -3289
  566. package/lib/js/schema/workflow.json +0 -6488
  567. package/lib/js/schemas.json +0 -1
  568. package/modules.d.ts +0 -5
  569. /package/{lib → dist}/js/esse/JSONSchemasGenerator.d.ts +0 -0
  570. /package/{lib → dist}/js/esse/JSONSchemasGenerator.js +0 -0
  571. /package/{lib → dist}/js/esse/JSONSchemasInterface.d.ts +0 -0
  572. /package/{lib → dist}/js/esse/JSONSchemasInterface.js +0 -0
  573. /package/{lib → dist}/js/esse/JSONSchemasInterfaceServer.d.ts +0 -0
  574. /package/{lib → dist}/js/esse/JSONSchemasInterfaceServer.js +0 -0
  575. /package/{lib → dist}/js/esse/schemaUtils.d.ts +0 -0
  576. /package/{lib → dist}/js/esse/schemaUtils.js +0 -0
  577. /package/{lib → dist}/js/esse/settings.d.ts +0 -0
  578. /package/{lib → dist}/js/esse/settings.js +0 -0
  579. /package/{lib → dist}/js/esse/types.d.ts +0 -0
  580. /package/{lib → dist}/js/esse/types.js +0 -0
  581. /package/{lib → dist}/js/esse/utils.d.ts +0 -0
  582. /package/{lib → dist}/js/json_include/index.d.ts +0 -0
  583. /package/{lib → dist}/js/json_include/index.js +0 -0
  584. /package/{lib → dist}/js/json_include/settings.d.ts +0 -0
  585. /package/{lib → dist}/js/json_include/settings.js +0 -0
  586. /package/{lib → dist}/js/scripts/compileTs.d.ts +0 -0
  587. /package/{lib → dist}/js/scripts/compileTs.js +0 -0
  588. /package/{lib → dist}/js/scripts/createEnumsFromYaml.d.ts +0 -0
  589. /package/{lib → dist}/js/scripts/createEnumsFromYaml.js +0 -0
  590. /package/{lib → dist}/js/scripts/setSchemaIds.d.ts +0 -0
  591. /package/{lib → dist}/js/scripts/setSchemaIds.js +0 -0
  592. /package/{lib → dist}/js/utils/ajv.d.ts +0 -0
  593. /package/{lib → dist}/js/utils/common.d.ts +0 -0
  594. /package/{lib → dist}/js/utils/common.js +0 -0
  595. /package/{lib → dist}/js/utils/filesystem.d.ts +0 -0
  596. /package/{lib → dist}/js/utils/filesystem.js +0 -0
package/lib/js/schema/workflow/unit.json DELETED
@@ -1,3289 +0,0 @@
1
- {
2
- "$id": "workflow/unit",
3
- "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "workflow unit schema",
5
- "type": "object",
6
- "oneOf": [
7
- {
8
- "$schema": "http://json-schema.org/draft-07/schema#",
9
- "title": "data IO unit schema",
10
- "type": "object",
11
- "required": [
12
- "flowchartId",
13
- "input",
14
- "source",
15
- "subtype",
16
- "type"
17
- ],
18
- "additionalProperties": true,
19
- "properties": {
20
- "type": {
21
- "enum": [
22
- "io"
23
- ],
24
- "description": "type of the unit",
25
- "type": "string"
26
- },
27
- "subtype": {
28
- "enum": [
29
- "input",
30
- "output",
31
- "dataFrame"
32
- ]
33
- },
34
- "source": {
35
- "enum": [
36
- "api",
37
- "db",
38
- "object_storage"
39
- ]
40
- },
41
- "input": {
42
- "type": "array",
43
- "items": {
44
- "anyOf": [
45
- {
46
- "$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
- }
62
- },
63
- "required": [
64
- "endpoint",
65
- "endpoint_options"
66
- ],
67
- "additionalProperties": true
68
- },
69
- {
70
- "$schema": "http://json-schema.org/draft-07/schema#",
71
- "title": "data IO database input/output schema",
72
- "type": "object",
73
- "oneOf": [
74
- {
75
- "properties": {
76
- "ids": {
77
- "description": "IDs of item to retrieve from db",
78
- "type": "array",
79
- "items": {
80
- "type": "string"
81
- }
82
- }
83
- },
84
- "required": [
85
- "ids"
86
- ],
87
- "additionalProperties": true
88
- },
89
- {
90
- "properties": {
91
- "collection": {
92
- "description": "db collection name",
93
- "type": "string"
94
- },
95
- "draft": {
96
- "description": "whether the result should be saved as draft",
97
- "type": "boolean",
98
- "default": true
99
- }
100
- },
101
- "required": [
102
- "collection",
103
- "draft"
104
- ],
105
- "additionalProperties": true
106
- }
107
- ]
108
- },
109
- {
110
- "$schema": "http://json-schema.org/draft-07/schema#",
111
- "title": "object_storage io schema",
112
- "type": "object",
113
- "required": [
114
- "objectData"
115
- ],
116
- "additionalProperties": true,
117
- "properties": {
118
- "objectData": {
119
- "$schema": "http://json-schema.org/draft-07/schema#",
120
- "title": "Object Storage Container Data",
121
- "type": "object",
122
- "properties": {
123
- "CONTAINER": {
124
- "description": "Object storage container for the file",
125
- "type": "string"
126
- },
127
- "NAME": {
128
- "description": "Name of the file inside the object storage bucket",
129
- "type": "string"
130
- },
131
- "PROVIDER": {
132
- "description": "Object storage provider",
133
- "type": "string"
134
- },
135
- "REGION": {
136
- "description": "Region for the object container specified in Container",
137
- "type": "string"
138
- },
139
- "SIZE": {
140
- "description": "Size of the file in bytes",
141
- "type": "integer"
142
- },
143
- "TIMESTAMP": {
144
- "description": "Unix timestamp showing when the file was last modified",
145
- "type": "string"
146
- }
147
- }
148
- },
149
- "overwrite": {
150
- "description": "if a file with the same filename already exists, whether to overwrite the old file",
151
- "type": "boolean",
152
- "default": false
153
- },
154
- "pathname": {
155
- "description": "Relative path to the directory that contains the file.",
156
- "type": "string"
157
- },
158
- "basename": {
159
- "description": "Basename of the file",
160
- "type": "string",
161
- "$comment": "isGenerative:true"
162
- },
163
- "filetype": {
164
- "description": "What kind of file this is, e.g. image / text",
165
- "type": "string"
166
- }
167
- }
168
- }
169
- ]
170
- }
171
- },
172
- "_id": {
173
- "type": "string",
174
- "description": "entity identity"
175
- },
176
- "isDraft": {
177
- "type": "boolean"
178
- },
179
- "name": {
180
- "description": "name of the unit. e.g. pw_scf",
181
- "type": "string"
182
- },
183
- "status": {
184
- "description": "Status of the unit.",
185
- "type": "string",
186
- "enum": [
187
- "idle",
188
- "active",
189
- "warning",
190
- "error",
191
- "finished"
192
- ]
193
- },
194
- "head": {
195
- "description": "Whether this unit is the first one to be executed.",
196
- "type": "boolean"
197
- },
198
- "flowchartId": {
199
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
200
- "type": "string"
201
- },
202
- "next": {
203
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
204
- "type": "string"
205
- },
206
- "enableRender": {
207
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
208
- "type": "boolean"
209
- },
210
- "context": {
211
- "type": "object"
212
- },
213
- "slug": {
214
- "description": "entity slug",
215
- "type": "string"
216
- },
217
- "systemName": {
218
- "type": "string"
219
- },
220
- "consistencyChecks": {
221
- "type": "array",
222
- "items": {
223
- "$schema": "http://json-schema.org/draft-07/schema#",
224
- "title": "consistency check",
225
- "type": "object",
226
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
227
- "required": [
228
- "key",
229
- "name",
230
- "severity",
231
- "message"
232
- ],
233
- "properties": {
234
- "key": {
235
- "type": "string",
236
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
237
- },
238
- "name": {
239
- "enum": [
240
- "default",
241
- "atomsTooClose",
242
- "atomsOverlap"
243
- ],
244
- "description": "Name of the consistency check that is performed, which is listed in an enum."
245
- },
246
- "severity": {
247
- "enum": [
248
- "info",
249
- "warning",
250
- "error"
251
- ],
252
- "description": "Severity level of the problem, which is used in UI to differentiate."
253
- },
254
- "message": {
255
- "type": "string",
256
- "description": "Message generated by the consistency check describing the problem."
257
- }
258
- }
259
- }
260
- },
261
- "schemaVersion": {
262
- "description": "entity's schema version. Used to distinct between different schemas.",
263
- "type": "string",
264
- "default": "2022.8.16"
265
- },
266
- "isDefault": {
267
- "description": "Identifies that entity is defaultable",
268
- "type": "boolean",
269
- "default": false
270
- },
271
- "preProcessors": {
272
- "description": "names of the pre-processors for this calculation",
273
- "type": "array",
274
- "items": {
275
- "$schema": "http://json-schema.org/draft-07/schema#",
276
- "title": "runtime item schema",
277
- "oneOf": [
278
- {
279
- "$schema": "http://json-schema.org/draft-07/schema#",
280
- "title": "name result schema",
281
- "type": "object",
282
- "properties": {
283
- "name": {
284
- "description": "The name of this item. e.g. scf_accuracy",
285
- "type": "string"
286
- }
287
- },
288
- "required": [
289
- "name"
290
- ]
291
- },
292
- {
293
- "$schema": "http://json-schema.org/draft-07/schema#",
294
- "title": "RuntimeItemString",
295
- "description": "name of runtime item in shortened notation",
296
- "type": "string"
297
- }
298
- ]
299
- }
300
- },
301
- "postProcessors": {
302
- "description": "names of the post-processors for this calculation",
303
- "type": "array",
304
- "items": {
305
- "$schema": "http://json-schema.org/draft-07/schema#",
306
- "title": "runtime item schema",
307
- "oneOf": [
308
- {
309
- "$schema": "http://json-schema.org/draft-07/schema#",
310
- "title": "name result schema",
311
- "type": "object",
312
- "properties": {
313
- "name": {
314
- "description": "The name of this item. e.g. scf_accuracy",
315
- "type": "string"
316
- }
317
- },
318
- "required": [
319
- "name"
320
- ]
321
- },
322
- {
323
- "$schema": "http://json-schema.org/draft-07/schema#",
324
- "title": "RuntimeItemString",
325
- "description": "name of runtime item in shortened notation",
326
- "type": "string"
327
- }
328
- ]
329
- }
330
- },
331
- "monitors": {
332
- "description": "names of the monitors for this calculation",
333
- "type": "array",
334
- "items": {
335
- "$schema": "http://json-schema.org/draft-07/schema#",
336
- "title": "runtime item schema",
337
- "oneOf": [
338
- {
339
- "$schema": "http://json-schema.org/draft-07/schema#",
340
- "title": "name result schema",
341
- "type": "object",
342
- "properties": {
343
- "name": {
344
- "description": "The name of this item. e.g. scf_accuracy",
345
- "type": "string"
346
- }
347
- },
348
- "required": [
349
- "name"
350
- ]
351
- },
352
- {
353
- "$schema": "http://json-schema.org/draft-07/schema#",
354
- "title": "RuntimeItemString",
355
- "description": "name of runtime item in shortened notation",
356
- "type": "string"
357
- }
358
- ]
359
- }
360
- },
361
- "results": {
362
- "description": "names of the results for this calculation",
363
- "type": "array",
364
- "items": {
365
- "$schema": "http://json-schema.org/draft-07/schema#",
366
- "title": "runtime item schema",
367
- "oneOf": [
368
- {
369
- "$schema": "http://json-schema.org/draft-07/schema#",
370
- "title": "name result schema",
371
- "type": "object",
372
- "properties": {
373
- "name": {
374
- "description": "The name of this item. e.g. scf_accuracy",
375
- "type": "string"
376
- }
377
- },
378
- "required": [
379
- "name"
380
- ]
381
- },
382
- {
383
- "$schema": "http://json-schema.org/draft-07/schema#",
384
- "title": "RuntimeItemString",
385
- "description": "name of runtime item in shortened notation",
386
- "type": "string"
387
- }
388
- ]
389
- }
390
- },
391
- "tags": {
392
- "description": "entity tags",
393
- "type": "array",
394
- "items": {
395
- "type": "string"
396
- }
397
- },
398
- "statusTrack": {
399
- "type": "array",
400
- "items": {
401
- "type": "object",
402
- "required": [
403
- "trackedAt",
404
- "status"
405
- ],
406
- "properties": {
407
- "trackedAt": {
408
- "type": "number"
409
- },
410
- "status": {
411
- "type": "string"
412
- },
413
- "repetition": {
414
- "type": "number"
415
- }
416
- }
417
- }
418
- }
419
- }
420
- },
421
- {
422
- "$schema": "http://json-schema.org/draft-07/schema#",
423
- "title": "reduce unit schema",
424
- "type": "object",
425
- "required": [
426
- "flowchartId",
427
- "input",
428
- "mapFlowchartId",
429
- "type"
430
- ],
431
- "additionalProperties": true,
432
- "properties": {
433
- "type": {
434
- "enum": [
435
- "reduce"
436
- ],
437
- "description": "type of the unit",
438
- "type": "string"
439
- },
440
- "mapFlowchartId": {
441
- "description": "corresponding map unit flowchart ID",
442
- "type": "string"
443
- },
444
- "input": {
445
- "description": "input information for reduce unit",
446
- "type": "array",
447
- "items": {
448
- "type": "object",
449
- "required": [
450
- "operation",
451
- "arguments"
452
- ],
453
- "properties": {
454
- "operation": {
455
- "description": "reduce operation, e.g. aggregate",
456
- "type": "string"
457
- },
458
- "arguments": {
459
- "description": "arguments which are passed to reduce operation function",
460
- "type": "array",
461
- "items": {
462
- "type": "string"
463
- }
464
- }
465
- }
466
- }
467
- },
468
- "_id": {
469
- "type": "string",
470
- "description": "entity identity"
471
- },
472
- "isDraft": {
473
- "type": "boolean"
474
- },
475
- "name": {
476
- "description": "name of the unit. e.g. pw_scf",
477
- "type": "string"
478
- },
479
- "status": {
480
- "description": "Status of the unit.",
481
- "type": "string",
482
- "enum": [
483
- "idle",
484
- "active",
485
- "warning",
486
- "error",
487
- "finished"
488
- ]
489
- },
490
- "head": {
491
- "description": "Whether this unit is the first one to be executed.",
492
- "type": "boolean"
493
- },
494
- "flowchartId": {
495
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
496
- "type": "string"
497
- },
498
- "next": {
499
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
500
- "type": "string"
501
- },
502
- "enableRender": {
503
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
504
- "type": "boolean"
505
- },
506
- "context": {
507
- "type": "object"
508
- },
509
- "slug": {
510
- "description": "entity slug",
511
- "type": "string"
512
- },
513
- "systemName": {
514
- "type": "string"
515
- },
516
- "consistencyChecks": {
517
- "type": "array",
518
- "items": {
519
- "$schema": "http://json-schema.org/draft-07/schema#",
520
- "title": "consistency check",
521
- "type": "object",
522
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
523
- "required": [
524
- "key",
525
- "name",
526
- "severity",
527
- "message"
528
- ],
529
- "properties": {
530
- "key": {
531
- "type": "string",
532
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
533
- },
534
- "name": {
535
- "enum": [
536
- "default",
537
- "atomsTooClose",
538
- "atomsOverlap"
539
- ],
540
- "description": "Name of the consistency check that is performed, which is listed in an enum."
541
- },
542
- "severity": {
543
- "enum": [
544
- "info",
545
- "warning",
546
- "error"
547
- ],
548
- "description": "Severity level of the problem, which is used in UI to differentiate."
549
- },
550
- "message": {
551
- "type": "string",
552
- "description": "Message generated by the consistency check describing the problem."
553
- }
554
- }
555
- }
556
- },
557
- "schemaVersion": {
558
- "description": "entity's schema version. Used to distinct between different schemas.",
559
- "type": "string",
560
- "default": "2022.8.16"
561
- },
562
- "isDefault": {
563
- "description": "Identifies that entity is defaultable",
564
- "type": "boolean",
565
- "default": false
566
- },
567
- "preProcessors": {
568
- "description": "names of the pre-processors for this calculation",
569
- "type": "array",
570
- "items": {
571
- "$schema": "http://json-schema.org/draft-07/schema#",
572
- "title": "runtime item schema",
573
- "oneOf": [
574
- {
575
- "$schema": "http://json-schema.org/draft-07/schema#",
576
- "title": "name result schema",
577
- "type": "object",
578
- "properties": {
579
- "name": {
580
- "description": "The name of this item. e.g. scf_accuracy",
581
- "type": "string"
582
- }
583
- },
584
- "required": [
585
- "name"
586
- ]
587
- },
588
- {
589
- "$schema": "http://json-schema.org/draft-07/schema#",
590
- "title": "RuntimeItemString",
591
- "description": "name of runtime item in shortened notation",
592
- "type": "string"
593
- }
594
- ]
595
- }
596
- },
597
- "postProcessors": {
598
- "description": "names of the post-processors for this calculation",
599
- "type": "array",
600
- "items": {
601
- "$schema": "http://json-schema.org/draft-07/schema#",
602
- "title": "runtime item schema",
603
- "oneOf": [
604
- {
605
- "$schema": "http://json-schema.org/draft-07/schema#",
606
- "title": "name result schema",
607
- "type": "object",
608
- "properties": {
609
- "name": {
610
- "description": "The name of this item. e.g. scf_accuracy",
611
- "type": "string"
612
- }
613
- },
614
- "required": [
615
- "name"
616
- ]
617
- },
618
- {
619
- "$schema": "http://json-schema.org/draft-07/schema#",
620
- "title": "RuntimeItemString",
621
- "description": "name of runtime item in shortened notation",
622
- "type": "string"
623
- }
624
- ]
625
- }
626
- },
627
- "monitors": {
628
- "description": "names of the monitors for this calculation",
629
- "type": "array",
630
- "items": {
631
- "$schema": "http://json-schema.org/draft-07/schema#",
632
- "title": "runtime item schema",
633
- "oneOf": [
634
- {
635
- "$schema": "http://json-schema.org/draft-07/schema#",
636
- "title": "name result schema",
637
- "type": "object",
638
- "properties": {
639
- "name": {
640
- "description": "The name of this item. e.g. scf_accuracy",
641
- "type": "string"
642
- }
643
- },
644
- "required": [
645
- "name"
646
- ]
647
- },
648
- {
649
- "$schema": "http://json-schema.org/draft-07/schema#",
650
- "title": "RuntimeItemString",
651
- "description": "name of runtime item in shortened notation",
652
- "type": "string"
653
- }
654
- ]
655
- }
656
- },
657
- "results": {
658
- "description": "names of the results for this calculation",
659
- "type": "array",
660
- "items": {
661
- "$schema": "http://json-schema.org/draft-07/schema#",
662
- "title": "runtime item schema",
663
- "oneOf": [
664
- {
665
- "$schema": "http://json-schema.org/draft-07/schema#",
666
- "title": "name result schema",
667
- "type": "object",
668
- "properties": {
669
- "name": {
670
- "description": "The name of this item. e.g. scf_accuracy",
671
- "type": "string"
672
- }
673
- },
674
- "required": [
675
- "name"
676
- ]
677
- },
678
- {
679
- "$schema": "http://json-schema.org/draft-07/schema#",
680
- "title": "RuntimeItemString",
681
- "description": "name of runtime item in shortened notation",
682
- "type": "string"
683
- }
684
- ]
685
- }
686
- },
687
- "tags": {
688
- "description": "entity tags",
689
- "type": "array",
690
- "items": {
691
- "type": "string"
692
- }
693
- },
694
- "statusTrack": {
695
- "type": "array",
696
- "items": {
697
- "type": "object",
698
- "required": [
699
- "trackedAt",
700
- "status"
701
- ],
702
- "properties": {
703
- "trackedAt": {
704
- "type": "number"
705
- },
706
- "status": {
707
- "type": "string"
708
- },
709
- "repetition": {
710
- "type": "number"
711
- }
712
- }
713
- }
714
- }
715
- }
716
- },
717
- {
718
- "$schema": "http://json-schema.org/draft-07/schema#",
719
- "title": "condition unit schema",
720
- "type": "object",
721
- "required": [
722
- "else",
723
- "flowchartId",
724
- "input",
725
- "maxOccurrences",
726
- "statement",
727
- "then",
728
- "type"
729
- ],
730
- "additionalProperties": true,
731
- "properties": {
732
- "type": {
733
- "enum": [
734
- "condition"
735
- ],
736
- "description": "type of the unit",
737
- "type": "string"
738
- },
739
- "input": {
740
- "description": "Input information for condition.",
741
- "type": "array",
742
- "items": {
743
- "$schema": "http://json-schema.org/draft-07/schema#",
744
- "title": "workflow unit input schema",
745
- "type": "object",
746
- "required": [
747
- "scope",
748
- "name"
749
- ],
750
- "properties": {
751
- "scope": {
752
- "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
753
- "type": "string"
754
- },
755
- "name": {
756
- "description": "Name of the input data. e.g. total_energy",
757
- "type": "string"
758
- }
759
- }
760
- }
761
- },
762
- "statement": {
763
- "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'",
764
- "type": "string"
765
- },
766
- "then": {
767
- "description": "Flowchart ID reference for `then` part of the condition.",
768
- "type": "string"
769
- },
770
- "else": {
771
- "description": "Flowchart ID reference for `else` part of the condition.",
772
- "type": "string"
773
- },
774
- "maxOccurrences": {
775
- "description": "Maximum occurrence of the condition, usable for loops.",
776
- "type": "integer"
777
- },
778
- "throwException": {
779
- "description": "Throw exception on reaching to maximum occurence.",
780
- "type": "boolean"
781
- },
782
- "_id": {
783
- "type": "string",
784
- "description": "entity identity"
785
- },
786
- "isDraft": {
787
- "type": "boolean"
788
- },
789
- "name": {
790
- "description": "name of the unit. e.g. pw_scf",
791
- "type": "string"
792
- },
793
- "status": {
794
- "description": "Status of the unit.",
795
- "type": "string",
796
- "enum": [
797
- "idle",
798
- "active",
799
- "warning",
800
- "error",
801
- "finished"
802
- ]
803
- },
804
- "head": {
805
- "description": "Whether this unit is the first one to be executed.",
806
- "type": "boolean"
807
- },
808
- "flowchartId": {
809
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
810
- "type": "string"
811
- },
812
- "next": {
813
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
814
- "type": "string"
815
- },
816
- "enableRender": {
817
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
818
- "type": "boolean"
819
- },
820
- "context": {
821
- "type": "object"
822
- },
823
- "slug": {
824
- "description": "entity slug",
825
- "type": "string"
826
- },
827
- "systemName": {
828
- "type": "string"
829
- },
830
- "consistencyChecks": {
831
- "type": "array",
832
- "items": {
833
- "$schema": "http://json-schema.org/draft-07/schema#",
834
- "title": "consistency check",
835
- "type": "object",
836
- "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.",
837
- "required": [
838
- "key",
839
- "name",
840
- "severity",
841
- "message"
842
- ],
843
- "properties": {
844
- "key": {
845
- "type": "string",
846
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
847
- },
848
- "name": {
849
- "enum": [
850
- "default",
851
- "atomsTooClose",
852
- "atomsOverlap"
853
- ],
854
- "description": "Name of the consistency check that is performed, which is listed in an enum."
855
- },
856
- "severity": {
857
- "enum": [
858
- "info",
859
- "warning",
860
- "error"
861
- ],
862
- "description": "Severity level of the problem, which is used in UI to differentiate."
863
- },
864
- "message": {
865
- "type": "string",
866
- "description": "Message generated by the consistency check describing the problem."
867
- }
868
- }
869
- }
870
- },
871
- "schemaVersion": {
872
- "description": "entity's schema version. Used to distinct between different schemas.",
873
- "type": "string",
874
- "default": "2022.8.16"
875
- },
876
- "isDefault": {
877
- "description": "Identifies that entity is defaultable",
878
- "type": "boolean",
879
- "default": false
880
- },
881
- "preProcessors": {
882
- "description": "names of the pre-processors for this calculation",
883
- "type": "array",
884
- "items": {
885
- "$schema": "http://json-schema.org/draft-07/schema#",
886
- "title": "runtime item schema",
887
- "oneOf": [
888
- {
889
- "$schema": "http://json-schema.org/draft-07/schema#",
890
- "title": "name result schema",
891
- "type": "object",
892
- "properties": {
893
- "name": {
894
- "description": "The name of this item. e.g. scf_accuracy",
895
- "type": "string"
896
- }
897
- },
898
- "required": [
899
- "name"
900
- ]
901
- },
902
- {
903
- "$schema": "http://json-schema.org/draft-07/schema#",
904
- "title": "RuntimeItemString",
905
- "description": "name of runtime item in shortened notation",
906
- "type": "string"
907
- }
908
- ]
909
- }
910
- },
911
- "postProcessors": {
912
- "description": "names of the post-processors for this calculation",
913
- "type": "array",
914
- "items": {
915
- "$schema": "http://json-schema.org/draft-07/schema#",
916
- "title": "runtime item schema",
917
- "oneOf": [
918
- {
919
- "$schema": "http://json-schema.org/draft-07/schema#",
920
- "title": "name result schema",
921
- "type": "object",
922
- "properties": {
923
- "name": {
924
- "description": "The name of this item. e.g. scf_accuracy",
925
- "type": "string"
926
- }
927
- },
928
- "required": [
929
- "name"
930
- ]
931
- },
932
- {
933
- "$schema": "http://json-schema.org/draft-07/schema#",
934
- "title": "RuntimeItemString",
935
- "description": "name of runtime item in shortened notation",
936
- "type": "string"
937
- }
938
- ]
939
- }
940
- },
941
- "monitors": {
942
- "description": "names of the monitors for this calculation",
943
- "type": "array",
944
- "items": {
945
- "$schema": "http://json-schema.org/draft-07/schema#",
946
- "title": "runtime item schema",
947
- "oneOf": [
948
- {
949
- "$schema": "http://json-schema.org/draft-07/schema#",
950
- "title": "name result schema",
951
- "type": "object",
952
- "properties": {
953
- "name": {
954
- "description": "The name of this item. e.g. scf_accuracy",
955
- "type": "string"
956
- }
957
- },
958
- "required": [
959
- "name"
960
- ]
961
- },
962
- {
963
- "$schema": "http://json-schema.org/draft-07/schema#",
964
- "title": "RuntimeItemString",
965
- "description": "name of runtime item in shortened notation",
966
- "type": "string"
967
- }
968
- ]
969
- }
970
- },
971
- "results": {
972
- "description": "names of the results for this calculation",
973
- "type": "array",
974
- "items": {
975
- "$schema": "http://json-schema.org/draft-07/schema#",
976
- "title": "runtime item schema",
977
- "oneOf": [
978
- {
979
- "$schema": "http://json-schema.org/draft-07/schema#",
980
- "title": "name result schema",
981
- "type": "object",
982
- "properties": {
983
- "name": {
984
- "description": "The name of this item. e.g. scf_accuracy",
985
- "type": "string"
986
- }
987
- },
988
- "required": [
989
- "name"
990
- ]
991
- },
992
- {
993
- "$schema": "http://json-schema.org/draft-07/schema#",
994
- "title": "RuntimeItemString",
995
- "description": "name of runtime item in shortened notation",
996
- "type": "string"
997
- }
998
- ]
999
- }
1000
- },
1001
- "tags": {
1002
- "description": "entity tags",
1003
- "type": "array",
1004
- "items": {
1005
- "type": "string"
1006
- }
1007
- },
1008
- "statusTrack": {
1009
- "type": "array",
1010
- "items": {
1011
- "type": "object",
1012
- "required": [
1013
- "trackedAt",
1014
- "status"
1015
- ],
1016
- "properties": {
1017
- "trackedAt": {
1018
- "type": "number"
1019
- },
1020
- "status": {
1021
- "type": "string"
1022
- },
1023
- "repetition": {
1024
- "type": "number"
1025
- }
1026
- }
1027
- }
1028
- }
1029
- }
1030
- },
1031
- {
1032
- "$schema": "http://json-schema.org/draft-07/schema#",
1033
- "title": "assertion unit schema",
1034
- "type": "object",
1035
- "required": [
1036
- "flowchartId",
1037
- "name",
1038
- "statement",
1039
- "type"
1040
- ],
1041
- "additionalProperties": true,
1042
- "properties": {
1043
- "type": {
1044
- "enum": [
1045
- "assertion"
1046
- ],
1047
- "description": "type of the unit",
1048
- "type": "string"
1049
- },
1050
- "statement": {
1051
- "type": "string",
1052
- "description": "The statement to be evaluated"
1053
- },
1054
- "errorMessage": {
1055
- "type": "string",
1056
- "description": "The error message to be displayed if the assertion fails"
1057
- },
1058
- "_id": {
1059
- "type": "string",
1060
- "description": "entity identity"
1061
- },
1062
- "isDraft": {
1063
- "type": "boolean"
1064
- },
1065
- "name": {
1066
- "description": "name of the unit. e.g. pw_scf",
1067
- "type": "string"
1068
- },
1069
- "status": {
1070
- "description": "Status of the unit.",
1071
- "type": "string",
1072
- "enum": [
1073
- "idle",
1074
- "active",
1075
- "warning",
1076
- "error",
1077
- "finished"
1078
- ]
1079
- },
1080
- "head": {
1081
- "description": "Whether this unit is the first one to be executed.",
1082
- "type": "boolean"
1083
- },
1084
- "flowchartId": {
1085
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
1086
- "type": "string"
1087
- },
1088
- "next": {
1089
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
1090
- "type": "string"
1091
- },
1092
- "enableRender": {
1093
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
1094
- "type": "boolean"
1095
- },
1096
- "context": {
1097
- "type": "object"
1098
- },
1099
- "slug": {
1100
- "description": "entity slug",
1101
- "type": "string"
1102
- },
1103
- "systemName": {
1104
- "type": "string"
1105
- },
1106
- "consistencyChecks": {
1107
- "type": "array",
1108
- "items": {
1109
- "$schema": "http://json-schema.org/draft-07/schema#",
1110
- "title": "consistency check",
1111
- "type": "object",
1112
- "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.",
1113
- "required": [
1114
- "key",
1115
- "name",
1116
- "severity",
1117
- "message"
1118
- ],
1119
- "properties": {
1120
- "key": {
1121
- "type": "string",
1122
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1123
- },
1124
- "name": {
1125
- "enum": [
1126
- "default",
1127
- "atomsTooClose",
1128
- "atomsOverlap"
1129
- ],
1130
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1131
- },
1132
- "severity": {
1133
- "enum": [
1134
- "info",
1135
- "warning",
1136
- "error"
1137
- ],
1138
- "description": "Severity level of the problem, which is used in UI to differentiate."
1139
- },
1140
- "message": {
1141
- "type": "string",
1142
- "description": "Message generated by the consistency check describing the problem."
1143
- }
1144
- }
1145
- }
1146
- },
1147
- "schemaVersion": {
1148
- "description": "entity's schema version. Used to distinct between different schemas.",
1149
- "type": "string",
1150
- "default": "2022.8.16"
1151
- },
1152
- "isDefault": {
1153
- "description": "Identifies that entity is defaultable",
1154
- "type": "boolean",
1155
- "default": false
1156
- },
1157
- "preProcessors": {
1158
- "description": "names of the pre-processors for this calculation",
1159
- "type": "array",
1160
- "items": {
1161
- "$schema": "http://json-schema.org/draft-07/schema#",
1162
- "title": "runtime item schema",
1163
- "oneOf": [
1164
- {
1165
- "$schema": "http://json-schema.org/draft-07/schema#",
1166
- "title": "name result schema",
1167
- "type": "object",
1168
- "properties": {
1169
- "name": {
1170
- "description": "The name of this item. e.g. scf_accuracy",
1171
- "type": "string"
1172
- }
1173
- },
1174
- "required": [
1175
- "name"
1176
- ]
1177
- },
1178
- {
1179
- "$schema": "http://json-schema.org/draft-07/schema#",
1180
- "title": "RuntimeItemString",
1181
- "description": "name of runtime item in shortened notation",
1182
- "type": "string"
1183
- }
1184
- ]
1185
- }
1186
- },
1187
- "postProcessors": {
1188
- "description": "names of the post-processors for this calculation",
1189
- "type": "array",
1190
- "items": {
1191
- "$schema": "http://json-schema.org/draft-07/schema#",
1192
- "title": "runtime item schema",
1193
- "oneOf": [
1194
- {
1195
- "$schema": "http://json-schema.org/draft-07/schema#",
1196
- "title": "name result schema",
1197
- "type": "object",
1198
- "properties": {
1199
- "name": {
1200
- "description": "The name of this item. e.g. scf_accuracy",
1201
- "type": "string"
1202
- }
1203
- },
1204
- "required": [
1205
- "name"
1206
- ]
1207
- },
1208
- {
1209
- "$schema": "http://json-schema.org/draft-07/schema#",
1210
- "title": "RuntimeItemString",
1211
- "description": "name of runtime item in shortened notation",
1212
- "type": "string"
1213
- }
1214
- ]
1215
- }
1216
- },
1217
- "monitors": {
1218
- "description": "names of the monitors for this calculation",
1219
- "type": "array",
1220
- "items": {
1221
- "$schema": "http://json-schema.org/draft-07/schema#",
1222
- "title": "runtime item schema",
1223
- "oneOf": [
1224
- {
1225
- "$schema": "http://json-schema.org/draft-07/schema#",
1226
- "title": "name result schema",
1227
- "type": "object",
1228
- "properties": {
1229
- "name": {
1230
- "description": "The name of this item. e.g. scf_accuracy",
1231
- "type": "string"
1232
- }
1233
- },
1234
- "required": [
1235
- "name"
1236
- ]
1237
- },
1238
- {
1239
- "$schema": "http://json-schema.org/draft-07/schema#",
1240
- "title": "RuntimeItemString",
1241
- "description": "name of runtime item in shortened notation",
1242
- "type": "string"
1243
- }
1244
- ]
1245
- }
1246
- },
1247
- "results": {
1248
- "description": "names of the results for this calculation",
1249
- "type": "array",
1250
- "items": {
1251
- "$schema": "http://json-schema.org/draft-07/schema#",
1252
- "title": "runtime item schema",
1253
- "oneOf": [
1254
- {
1255
- "$schema": "http://json-schema.org/draft-07/schema#",
1256
- "title": "name result schema",
1257
- "type": "object",
1258
- "properties": {
1259
- "name": {
1260
- "description": "The name of this item. e.g. scf_accuracy",
1261
- "type": "string"
1262
- }
1263
- },
1264
- "required": [
1265
- "name"
1266
- ]
1267
- },
1268
- {
1269
- "$schema": "http://json-schema.org/draft-07/schema#",
1270
- "title": "RuntimeItemString",
1271
- "description": "name of runtime item in shortened notation",
1272
- "type": "string"
1273
- }
1274
- ]
1275
- }
1276
- },
1277
- "tags": {
1278
- "description": "entity tags",
1279
- "type": "array",
1280
- "items": {
1281
- "type": "string"
1282
- }
1283
- },
1284
- "statusTrack": {
1285
- "type": "array",
1286
- "items": {
1287
- "type": "object",
1288
- "required": [
1289
- "trackedAt",
1290
- "status"
1291
- ],
1292
- "properties": {
1293
- "trackedAt": {
1294
- "type": "number"
1295
- },
1296
- "status": {
1297
- "type": "string"
1298
- },
1299
- "repetition": {
1300
- "type": "number"
1301
- }
1302
- }
1303
- }
1304
- }
1305
- }
1306
- },
1307
- {
1308
- "$schema": "http://json-schema.org/draft-07/schema#",
1309
- "title": "execution unit schema (base)",
1310
- "type": "object",
1311
- "required": [
1312
- "application",
1313
- "flowchartId",
1314
- "input",
1315
- "type"
1316
- ],
1317
- "additionalProperties": true,
1318
- "properties": {
1319
- "type": {
1320
- "enum": [
1321
- "execution"
1322
- ],
1323
- "description": "type of the unit",
1324
- "type": "string"
1325
- },
1326
- "application": {
1327
- "$schema": "http://json-schema.org/draft-07/schema#",
1328
- "title": "application schema (base)",
1329
- "type": "object",
1330
- "additionalProperties": true,
1331
- "properties": {
1332
- "shortName": {
1333
- "description": "The short name of the application. e.g. qe",
1334
- "type": "string"
1335
- },
1336
- "summary": {
1337
- "description": "Application's short description.",
1338
- "type": "string"
1339
- },
1340
- "version": {
1341
- "description": "Application version. e.g. 5.3.5",
1342
- "type": "string"
1343
- },
1344
- "build": {
1345
- "description": "Application build. e.g. VTST",
1346
- "type": "string"
1347
- },
1348
- "hasAdvancedComputeOptions": {
1349
- "description": "Whether advanced compute options are present",
1350
- "type": "boolean"
1351
- },
1352
- "isLicensed": {
1353
- "description": "Whether licensing is present",
1354
- "type": "boolean"
1355
- },
1356
- "_id": {
1357
- "description": "entity identity",
1358
- "type": "string"
1359
- },
1360
- "slug": {
1361
- "description": "entity slug",
1362
- "type": "string"
1363
- },
1364
- "systemName": {
1365
- "type": "string"
1366
- },
1367
- "consistencyChecks": {
1368
- "type": "array",
1369
- "items": {
1370
- "$schema": "http://json-schema.org/draft-07/schema#",
1371
- "title": "consistency check",
1372
- "type": "object",
1373
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1374
- "required": [
1375
- "key",
1376
- "name",
1377
- "severity",
1378
- "message"
1379
- ],
1380
- "properties": {
1381
- "key": {
1382
- "type": "string",
1383
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1384
- },
1385
- "name": {
1386
- "enum": [
1387
- "default",
1388
- "atomsTooClose",
1389
- "atomsOverlap"
1390
- ],
1391
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1392
- },
1393
- "severity": {
1394
- "enum": [
1395
- "info",
1396
- "warning",
1397
- "error"
1398
- ],
1399
- "description": "Severity level of the problem, which is used in UI to differentiate."
1400
- },
1401
- "message": {
1402
- "type": "string",
1403
- "description": "Message generated by the consistency check describing the problem."
1404
- }
1405
- }
1406
- }
1407
- },
1408
- "schemaVersion": {
1409
- "description": "entity's schema version. Used to distinct between different schemas.",
1410
- "type": "string",
1411
- "default": "2022.8.16"
1412
- },
1413
- "name": {
1414
- "description": "entity name",
1415
- "type": "string"
1416
- },
1417
- "isDefault": {
1418
- "description": "Identifies that entity is defaultable",
1419
- "type": "boolean",
1420
- "default": false
1421
- }
1422
- }
1423
- },
1424
- "executable": {
1425
- "$schema": "http://json-schema.org/draft-07/schema#",
1426
- "title": "executable schema",
1427
- "type": "object",
1428
- "required": [
1429
- "name"
1430
- ],
1431
- "properties": {
1432
- "name": {
1433
- "description": "The name of the executable. e.g. pw.x",
1434
- "type": "string"
1435
- },
1436
- "applicationId": {
1437
- "description": "_ids of the application this executable belongs to",
1438
- "type": "array",
1439
- "items": {
1440
- "type": "string"
1441
- }
1442
- },
1443
- "hasAdvancedComputeOptions": {
1444
- "description": "Whether advanced compute options are present",
1445
- "type": "boolean"
1446
- },
1447
- "_id": {
1448
- "description": "entity identity",
1449
- "type": "string"
1450
- },
1451
- "slug": {
1452
- "description": "entity slug",
1453
- "type": "string"
1454
- },
1455
- "systemName": {
1456
- "type": "string"
1457
- },
1458
- "consistencyChecks": {
1459
- "type": "array",
1460
- "items": {
1461
- "$schema": "http://json-schema.org/draft-07/schema#",
1462
- "title": "consistency check",
1463
- "type": "object",
1464
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1465
- "required": [
1466
- "key",
1467
- "name",
1468
- "severity",
1469
- "message"
1470
- ],
1471
- "properties": {
1472
- "key": {
1473
- "type": "string",
1474
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1475
- },
1476
- "name": {
1477
- "enum": [
1478
- "default",
1479
- "atomsTooClose",
1480
- "atomsOverlap"
1481
- ],
1482
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1483
- },
1484
- "severity": {
1485
- "enum": [
1486
- "info",
1487
- "warning",
1488
- "error"
1489
- ],
1490
- "description": "Severity level of the problem, which is used in UI to differentiate."
1491
- },
1492
- "message": {
1493
- "type": "string",
1494
- "description": "Message generated by the consistency check describing the problem."
1495
- }
1496
- }
1497
- }
1498
- },
1499
- "schemaVersion": {
1500
- "description": "entity's schema version. Used to distinct between different schemas.",
1501
- "type": "string",
1502
- "default": "2022.8.16"
1503
- },
1504
- "isDefault": {
1505
- "description": "Identifies that entity is defaultable",
1506
- "type": "boolean",
1507
- "default": false
1508
- },
1509
- "preProcessors": {
1510
- "description": "names of the pre-processors for this calculation",
1511
- "type": "array",
1512
- "items": {
1513
- "$schema": "http://json-schema.org/draft-07/schema#",
1514
- "title": "runtime item schema",
1515
- "oneOf": [
1516
- {
1517
- "$schema": "http://json-schema.org/draft-07/schema#",
1518
- "title": "name result schema",
1519
- "type": "object",
1520
- "properties": {
1521
- "name": {
1522
- "description": "The name of this item. e.g. scf_accuracy",
1523
- "type": "string"
1524
- }
1525
- },
1526
- "required": [
1527
- "name"
1528
- ]
1529
- },
1530
- {
1531
- "$schema": "http://json-schema.org/draft-07/schema#",
1532
- "title": "RuntimeItemString",
1533
- "description": "name of runtime item in shortened notation",
1534
- "type": "string"
1535
- }
1536
- ]
1537
- }
1538
- },
1539
- "postProcessors": {
1540
- "description": "names of the post-processors for this calculation",
1541
- "type": "array",
1542
- "items": {
1543
- "$schema": "http://json-schema.org/draft-07/schema#",
1544
- "title": "runtime item schema",
1545
- "oneOf": [
1546
- {
1547
- "$schema": "http://json-schema.org/draft-07/schema#",
1548
- "title": "name result schema",
1549
- "type": "object",
1550
- "properties": {
1551
- "name": {
1552
- "description": "The name of this item. e.g. scf_accuracy",
1553
- "type": "string"
1554
- }
1555
- },
1556
- "required": [
1557
- "name"
1558
- ]
1559
- },
1560
- {
1561
- "$schema": "http://json-schema.org/draft-07/schema#",
1562
- "title": "RuntimeItemString",
1563
- "description": "name of runtime item in shortened notation",
1564
- "type": "string"
1565
- }
1566
- ]
1567
- }
1568
- },
1569
- "monitors": {
1570
- "description": "names of the monitors for this calculation",
1571
- "type": "array",
1572
- "items": {
1573
- "$schema": "http://json-schema.org/draft-07/schema#",
1574
- "title": "runtime item schema",
1575
- "oneOf": [
1576
- {
1577
- "$schema": "http://json-schema.org/draft-07/schema#",
1578
- "title": "name result schema",
1579
- "type": "object",
1580
- "properties": {
1581
- "name": {
1582
- "description": "The name of this item. e.g. scf_accuracy",
1583
- "type": "string"
1584
- }
1585
- },
1586
- "required": [
1587
- "name"
1588
- ]
1589
- },
1590
- {
1591
- "$schema": "http://json-schema.org/draft-07/schema#",
1592
- "title": "RuntimeItemString",
1593
- "description": "name of runtime item in shortened notation",
1594
- "type": "string"
1595
- }
1596
- ]
1597
- }
1598
- },
1599
- "results": {
1600
- "description": "names of the results for this calculation",
1601
- "type": "array",
1602
- "items": {
1603
- "$schema": "http://json-schema.org/draft-07/schema#",
1604
- "title": "runtime item schema",
1605
- "oneOf": [
1606
- {
1607
- "$schema": "http://json-schema.org/draft-07/schema#",
1608
- "title": "name result schema",
1609
- "type": "object",
1610
- "properties": {
1611
- "name": {
1612
- "description": "The name of this item. e.g. scf_accuracy",
1613
- "type": "string"
1614
- }
1615
- },
1616
- "required": [
1617
- "name"
1618
- ]
1619
- },
1620
- {
1621
- "$schema": "http://json-schema.org/draft-07/schema#",
1622
- "title": "RuntimeItemString",
1623
- "description": "name of runtime item in shortened notation",
1624
- "type": "string"
1625
- }
1626
- ]
1627
- }
1628
- }
1629
- }
1630
- },
1631
- "flavor": {
1632
- "$schema": "http://json-schema.org/draft-07/schema#",
1633
- "title": "flavor schema",
1634
- "type": "object",
1635
- "properties": {
1636
- "executableId": {
1637
- "description": "_id of the executable this flavor belongs to",
1638
- "type": "string"
1639
- },
1640
- "executableName": {
1641
- "description": "name of the executable this flavor belongs to",
1642
- "type": "string"
1643
- },
1644
- "applicationName": {
1645
- "description": "name of the application this flavor belongs to",
1646
- "type": "string"
1647
- },
1648
- "input": {
1649
- "title": "execution unit input schema",
1650
- "type": "array",
1651
- "items": {
1652
- "$schema": "http://json-schema.org/draft-07/schema#",
1653
- "title": "execution unit input id item schema for physics-based simulation engines",
1654
- "type": "object",
1655
- "additionalProperties": false,
1656
- "properties": {
1657
- "templateId": {
1658
- "type": "string"
1659
- },
1660
- "templateName": {
1661
- "type": "string"
1662
- },
1663
- "name": {
1664
- "description": "name of the resulting input file, if different than template name",
1665
- "type": "string"
1666
- }
1667
- }
1668
- }
1669
- },
1670
- "_id": {
1671
- "description": "entity identity",
1672
- "type": "string"
1673
- },
1674
- "slug": {
1675
- "description": "entity slug",
1676
- "type": "string"
1677
- },
1678
- "systemName": {
1679
- "type": "string"
1680
- },
1681
- "consistencyChecks": {
1682
- "type": "array",
1683
- "items": {
1684
- "$schema": "http://json-schema.org/draft-07/schema#",
1685
- "title": "consistency check",
1686
- "type": "object",
1687
- "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.",
1688
- "required": [
1689
- "key",
1690
- "name",
1691
- "severity",
1692
- "message"
1693
- ],
1694
- "properties": {
1695
- "key": {
1696
- "type": "string",
1697
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1698
- },
1699
- "name": {
1700
- "enum": [
1701
- "default",
1702
- "atomsTooClose",
1703
- "atomsOverlap"
1704
- ],
1705
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1706
- },
1707
- "severity": {
1708
- "enum": [
1709
- "info",
1710
- "warning",
1711
- "error"
1712
- ],
1713
- "description": "Severity level of the problem, which is used in UI to differentiate."
1714
- },
1715
- "message": {
1716
- "type": "string",
1717
- "description": "Message generated by the consistency check describing the problem."
1718
- }
1719
- }
1720
- }
1721
- },
1722
- "schemaVersion": {
1723
- "description": "entity's schema version. Used to distinct between different schemas.",
1724
- "type": "string",
1725
- "default": "2022.8.16"
1726
- },
1727
- "name": {
1728
- "description": "entity name",
1729
- "type": "string"
1730
- },
1731
- "isDefault": {
1732
- "description": "Identifies that entity is defaultable",
1733
- "type": "boolean",
1734
- "default": false
1735
- },
1736
- "preProcessors": {
1737
- "description": "names of the pre-processors for this calculation",
1738
- "type": "array",
1739
- "items": {
1740
- "$schema": "http://json-schema.org/draft-07/schema#",
1741
- "title": "runtime item schema",
1742
- "oneOf": [
1743
- {
1744
- "$schema": "http://json-schema.org/draft-07/schema#",
1745
- "title": "name result schema",
1746
- "type": "object",
1747
- "properties": {
1748
- "name": {
1749
- "description": "The name of this item. e.g. scf_accuracy",
1750
- "type": "string"
1751
- }
1752
- },
1753
- "required": [
1754
- "name"
1755
- ]
1756
- },
1757
- {
1758
- "$schema": "http://json-schema.org/draft-07/schema#",
1759
- "title": "RuntimeItemString",
1760
- "description": "name of runtime item in shortened notation",
1761
- "type": "string"
1762
- }
1763
- ]
1764
- }
1765
- },
1766
- "postProcessors": {
1767
- "description": "names of the post-processors for this calculation",
1768
- "type": "array",
1769
- "items": {
1770
- "$schema": "http://json-schema.org/draft-07/schema#",
1771
- "title": "runtime item schema",
1772
- "oneOf": [
1773
- {
1774
- "$schema": "http://json-schema.org/draft-07/schema#",
1775
- "title": "name result schema",
1776
- "type": "object",
1777
- "properties": {
1778
- "name": {
1779
- "description": "The name of this item. e.g. scf_accuracy",
1780
- "type": "string"
1781
- }
1782
- },
1783
- "required": [
1784
- "name"
1785
- ]
1786
- },
1787
- {
1788
- "$schema": "http://json-schema.org/draft-07/schema#",
1789
- "title": "RuntimeItemString",
1790
- "description": "name of runtime item in shortened notation",
1791
- "type": "string"
1792
- }
1793
- ]
1794
- }
1795
- },
1796
- "monitors": {
1797
- "description": "names of the monitors for this calculation",
1798
- "type": "array",
1799
- "items": {
1800
- "$schema": "http://json-schema.org/draft-07/schema#",
1801
- "title": "runtime item schema",
1802
- "oneOf": [
1803
- {
1804
- "$schema": "http://json-schema.org/draft-07/schema#",
1805
- "title": "name result schema",
1806
- "type": "object",
1807
- "properties": {
1808
- "name": {
1809
- "description": "The name of this item. e.g. scf_accuracy",
1810
- "type": "string"
1811
- }
1812
- },
1813
- "required": [
1814
- "name"
1815
- ]
1816
- },
1817
- {
1818
- "$schema": "http://json-schema.org/draft-07/schema#",
1819
- "title": "RuntimeItemString",
1820
- "description": "name of runtime item in shortened notation",
1821
- "type": "string"
1822
- }
1823
- ]
1824
- }
1825
- },
1826
- "results": {
1827
- "description": "names of the results for this calculation",
1828
- "type": "array",
1829
- "items": {
1830
- "$schema": "http://json-schema.org/draft-07/schema#",
1831
- "title": "runtime item schema",
1832
- "oneOf": [
1833
- {
1834
- "$schema": "http://json-schema.org/draft-07/schema#",
1835
- "title": "name result schema",
1836
- "type": "object",
1837
- "properties": {
1838
- "name": {
1839
- "description": "The name of this item. e.g. scf_accuracy",
1840
- "type": "string"
1841
- }
1842
- },
1843
- "required": [
1844
- "name"
1845
- ]
1846
- },
1847
- {
1848
- "$schema": "http://json-schema.org/draft-07/schema#",
1849
- "title": "RuntimeItemString",
1850
- "description": "name of runtime item in shortened notation",
1851
- "type": "string"
1852
- }
1853
- ]
1854
- }
1855
- }
1856
- }
1857
- },
1858
- "input": {
1859
- "description": "unit input (type to be specified by the application's execution unit)"
1860
- },
1861
- "_id": {
1862
- "type": "string",
1863
- "description": "entity identity"
1864
- },
1865
- "isDraft": {
1866
- "type": "boolean"
1867
- },
1868
- "name": {
1869
- "description": "name of the unit. e.g. pw_scf",
1870
- "type": "string"
1871
- },
1872
- "status": {
1873
- "description": "Status of the unit.",
1874
- "type": "string",
1875
- "enum": [
1876
- "idle",
1877
- "active",
1878
- "warning",
1879
- "error",
1880
- "finished"
1881
- ]
1882
- },
1883
- "head": {
1884
- "description": "Whether this unit is the first one to be executed.",
1885
- "type": "boolean"
1886
- },
1887
- "flowchartId": {
1888
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
1889
- "type": "string"
1890
- },
1891
- "next": {
1892
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
1893
- "type": "string"
1894
- },
1895
- "enableRender": {
1896
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
1897
- "type": "boolean"
1898
- },
1899
- "context": {
1900
- "type": "object"
1901
- },
1902
- "slug": {
1903
- "description": "entity slug",
1904
- "type": "string"
1905
- },
1906
- "systemName": {
1907
- "type": "string"
1908
- },
1909
- "consistencyChecks": {
1910
- "type": "array",
1911
- "items": {
1912
- "$schema": "http://json-schema.org/draft-07/schema#",
1913
- "title": "consistency check",
1914
- "type": "object",
1915
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
1916
- "required": [
1917
- "key",
1918
- "name",
1919
- "severity",
1920
- "message"
1921
- ],
1922
- "properties": {
1923
- "key": {
1924
- "type": "string",
1925
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1926
- },
1927
- "name": {
1928
- "enum": [
1929
- "default",
1930
- "atomsTooClose",
1931
- "atomsOverlap"
1932
- ],
1933
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1934
- },
1935
- "severity": {
1936
- "enum": [
1937
- "info",
1938
- "warning",
1939
- "error"
1940
- ],
1941
- "description": "Severity level of the problem, which is used in UI to differentiate."
1942
- },
1943
- "message": {
1944
- "type": "string",
1945
- "description": "Message generated by the consistency check describing the problem."
1946
- }
1947
- }
1948
- }
1949
- },
1950
- "schemaVersion": {
1951
- "description": "entity's schema version. Used to distinct between different schemas.",
1952
- "type": "string",
1953
- "default": "2022.8.16"
1954
- },
1955
- "isDefault": {
1956
- "description": "Identifies that entity is defaultable",
1957
- "type": "boolean",
1958
- "default": false
1959
- },
1960
- "preProcessors": {
1961
- "description": "names of the pre-processors for this calculation",
1962
- "type": "array",
1963
- "items": {
1964
- "$schema": "http://json-schema.org/draft-07/schema#",
1965
- "title": "runtime item schema",
1966
- "oneOf": [
1967
- {
1968
- "$schema": "http://json-schema.org/draft-07/schema#",
1969
- "title": "name result schema",
1970
- "type": "object",
1971
- "properties": {
1972
- "name": {
1973
- "description": "The name of this item. e.g. scf_accuracy",
1974
- "type": "string"
1975
- }
1976
- },
1977
- "required": [
1978
- "name"
1979
- ]
1980
- },
1981
- {
1982
- "$schema": "http://json-schema.org/draft-07/schema#",
1983
- "title": "RuntimeItemString",
1984
- "description": "name of runtime item in shortened notation",
1985
- "type": "string"
1986
- }
1987
- ]
1988
- }
1989
- },
1990
- "postProcessors": {
1991
- "description": "names of the post-processors for this calculation",
1992
- "type": "array",
1993
- "items": {
1994
- "$schema": "http://json-schema.org/draft-07/schema#",
1995
- "title": "runtime item schema",
1996
- "oneOf": [
1997
- {
1998
- "$schema": "http://json-schema.org/draft-07/schema#",
1999
- "title": "name result schema",
2000
- "type": "object",
2001
- "properties": {
2002
- "name": {
2003
- "description": "The name of this item. e.g. scf_accuracy",
2004
- "type": "string"
2005
- }
2006
- },
2007
- "required": [
2008
- "name"
2009
- ]
2010
- },
2011
- {
2012
- "$schema": "http://json-schema.org/draft-07/schema#",
2013
- "title": "RuntimeItemString",
2014
- "description": "name of runtime item in shortened notation",
2015
- "type": "string"
2016
- }
2017
- ]
2018
- }
2019
- },
2020
- "monitors": {
2021
- "description": "names of the monitors for this calculation",
2022
- "type": "array",
2023
- "items": {
2024
- "$schema": "http://json-schema.org/draft-07/schema#",
2025
- "title": "runtime item schema",
2026
- "oneOf": [
2027
- {
2028
- "$schema": "http://json-schema.org/draft-07/schema#",
2029
- "title": "name result schema",
2030
- "type": "object",
2031
- "properties": {
2032
- "name": {
2033
- "description": "The name of this item. e.g. scf_accuracy",
2034
- "type": "string"
2035
- }
2036
- },
2037
- "required": [
2038
- "name"
2039
- ]
2040
- },
2041
- {
2042
- "$schema": "http://json-schema.org/draft-07/schema#",
2043
- "title": "RuntimeItemString",
2044
- "description": "name of runtime item in shortened notation",
2045
- "type": "string"
2046
- }
2047
- ]
2048
- }
2049
- },
2050
- "results": {
2051
- "description": "names of the results for this calculation",
2052
- "type": "array",
2053
- "items": {
2054
- "$schema": "http://json-schema.org/draft-07/schema#",
2055
- "title": "runtime item schema",
2056
- "oneOf": [
2057
- {
2058
- "$schema": "http://json-schema.org/draft-07/schema#",
2059
- "title": "name result schema",
2060
- "type": "object",
2061
- "properties": {
2062
- "name": {
2063
- "description": "The name of this item. e.g. scf_accuracy",
2064
- "type": "string"
2065
- }
2066
- },
2067
- "required": [
2068
- "name"
2069
- ]
2070
- },
2071
- {
2072
- "$schema": "http://json-schema.org/draft-07/schema#",
2073
- "title": "RuntimeItemString",
2074
- "description": "name of runtime item in shortened notation",
2075
- "type": "string"
2076
- }
2077
- ]
2078
- }
2079
- },
2080
- "tags": {
2081
- "description": "entity tags",
2082
- "type": "array",
2083
- "items": {
2084
- "type": "string"
2085
- }
2086
- },
2087
- "statusTrack": {
2088
- "type": "array",
2089
- "items": {
2090
- "type": "object",
2091
- "required": [
2092
- "trackedAt",
2093
- "status"
2094
- ],
2095
- "properties": {
2096
- "trackedAt": {
2097
- "type": "number"
2098
- },
2099
- "status": {
2100
- "type": "string"
2101
- },
2102
- "repetition": {
2103
- "type": "number"
2104
- }
2105
- }
2106
- }
2107
- }
2108
- }
2109
- },
2110
- {
2111
- "$schema": "http://json-schema.org/draft-07/schema#",
2112
- "title": "assignment unit schema",
2113
- "type": "object",
2114
- "required": [
2115
- "flowchartId",
2116
- "name",
2117
- "operand",
2118
- "type",
2119
- "value"
2120
- ],
2121
- "additionalProperties": true,
2122
- "properties": {
2123
- "type": {
2124
- "enum": [
2125
- "assignment"
2126
- ],
2127
- "description": "type of the unit",
2128
- "type": "string"
2129
- },
2130
- "input": {
2131
- "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
2132
- "type": "array",
2133
- "items": {
2134
- "$schema": "http://json-schema.org/draft-07/schema#",
2135
- "title": "workflow unit input schema",
2136
- "type": "object",
2137
- "required": [
2138
- "scope",
2139
- "name"
2140
- ],
2141
- "properties": {
2142
- "scope": {
2143
- "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
2144
- "type": "string"
2145
- },
2146
- "name": {
2147
- "description": "Name of the input data. e.g. total_energy",
2148
- "type": "string"
2149
- }
2150
- }
2151
- }
2152
- },
2153
- "operand": {
2154
- "description": "Name of the global variable. e.g. 'x'",
2155
- "type": "string"
2156
- },
2157
- "value": {
2158
- "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)",
2159
- "oneOf": [
2160
- {
2161
- "type": "string"
2162
- },
2163
- {
2164
- "type": "boolean"
2165
- },
2166
- {
2167
- "type": "number"
2168
- }
2169
- ]
2170
- },
2171
- "_id": {
2172
- "type": "string",
2173
- "description": "entity identity"
2174
- },
2175
- "isDraft": {
2176
- "type": "boolean"
2177
- },
2178
- "name": {
2179
- "description": "name of the unit. e.g. pw_scf",
2180
- "type": "string"
2181
- },
2182
- "status": {
2183
- "description": "Status of the unit.",
2184
- "type": "string",
2185
- "enum": [
2186
- "idle",
2187
- "active",
2188
- "warning",
2189
- "error",
2190
- "finished"
2191
- ]
2192
- },
2193
- "head": {
2194
- "description": "Whether this unit is the first one to be executed.",
2195
- "type": "boolean"
2196
- },
2197
- "flowchartId": {
2198
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
2199
- "type": "string"
2200
- },
2201
- "next": {
2202
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
2203
- "type": "string"
2204
- },
2205
- "enableRender": {
2206
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
2207
- "type": "boolean"
2208
- },
2209
- "context": {
2210
- "type": "object"
2211
- },
2212
- "slug": {
2213
- "description": "entity slug",
2214
- "type": "string"
2215
- },
2216
- "systemName": {
2217
- "type": "string"
2218
- },
2219
- "consistencyChecks": {
2220
- "type": "array",
2221
- "items": {
2222
- "$schema": "http://json-schema.org/draft-07/schema#",
2223
- "title": "consistency check",
2224
- "type": "object",
2225
- "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.",
2226
- "required": [
2227
- "key",
2228
- "name",
2229
- "severity",
2230
- "message"
2231
- ],
2232
- "properties": {
2233
- "key": {
2234
- "type": "string",
2235
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2236
- },
2237
- "name": {
2238
- "enum": [
2239
- "default",
2240
- "atomsTooClose",
2241
- "atomsOverlap"
2242
- ],
2243
- "description": "Name of the consistency check that is performed, which is listed in an enum."
2244
- },
2245
- "severity": {
2246
- "enum": [
2247
- "info",
2248
- "warning",
2249
- "error"
2250
- ],
2251
- "description": "Severity level of the problem, which is used in UI to differentiate."
2252
- },
2253
- "message": {
2254
- "type": "string",
2255
- "description": "Message generated by the consistency check describing the problem."
2256
- }
2257
- }
2258
- }
2259
- },
2260
- "schemaVersion": {
2261
- "description": "entity's schema version. Used to distinct between different schemas.",
2262
- "type": "string",
2263
- "default": "2022.8.16"
2264
- },
2265
- "isDefault": {
2266
- "description": "Identifies that entity is defaultable",
2267
- "type": "boolean",
2268
- "default": false
2269
- },
2270
- "preProcessors": {
2271
- "description": "names of the pre-processors for this calculation",
2272
- "type": "array",
2273
- "items": {
2274
- "$schema": "http://json-schema.org/draft-07/schema#",
2275
- "title": "runtime item schema",
2276
- "oneOf": [
2277
- {
2278
- "$schema": "http://json-schema.org/draft-07/schema#",
2279
- "title": "name result schema",
2280
- "type": "object",
2281
- "properties": {
2282
- "name": {
2283
- "description": "The name of this item. e.g. scf_accuracy",
2284
- "type": "string"
2285
- }
2286
- },
2287
- "required": [
2288
- "name"
2289
- ]
2290
- },
2291
- {
2292
- "$schema": "http://json-schema.org/draft-07/schema#",
2293
- "title": "RuntimeItemString",
2294
- "description": "name of runtime item in shortened notation",
2295
- "type": "string"
2296
- }
2297
- ]
2298
- }
2299
- },
2300
- "postProcessors": {
2301
- "description": "names of the post-processors for this calculation",
2302
- "type": "array",
2303
- "items": {
2304
- "$schema": "http://json-schema.org/draft-07/schema#",
2305
- "title": "runtime item schema",
2306
- "oneOf": [
2307
- {
2308
- "$schema": "http://json-schema.org/draft-07/schema#",
2309
- "title": "name result schema",
2310
- "type": "object",
2311
- "properties": {
2312
- "name": {
2313
- "description": "The name of this item. e.g. scf_accuracy",
2314
- "type": "string"
2315
- }
2316
- },
2317
- "required": [
2318
- "name"
2319
- ]
2320
- },
2321
- {
2322
- "$schema": "http://json-schema.org/draft-07/schema#",
2323
- "title": "RuntimeItemString",
2324
- "description": "name of runtime item in shortened notation",
2325
- "type": "string"
2326
- }
2327
- ]
2328
- }
2329
- },
2330
- "monitors": {
2331
- "description": "names of the monitors for this calculation",
2332
- "type": "array",
2333
- "items": {
2334
- "$schema": "http://json-schema.org/draft-07/schema#",
2335
- "title": "runtime item schema",
2336
- "oneOf": [
2337
- {
2338
- "$schema": "http://json-schema.org/draft-07/schema#",
2339
- "title": "name result schema",
2340
- "type": "object",
2341
- "properties": {
2342
- "name": {
2343
- "description": "The name of this item. e.g. scf_accuracy",
2344
- "type": "string"
2345
- }
2346
- },
2347
- "required": [
2348
- "name"
2349
- ]
2350
- },
2351
- {
2352
- "$schema": "http://json-schema.org/draft-07/schema#",
2353
- "title": "RuntimeItemString",
2354
- "description": "name of runtime item in shortened notation",
2355
- "type": "string"
2356
- }
2357
- ]
2358
- }
2359
- },
2360
- "results": {
2361
- "description": "names of the results for this calculation",
2362
- "type": "array",
2363
- "items": {
2364
- "$schema": "http://json-schema.org/draft-07/schema#",
2365
- "title": "runtime item schema",
2366
- "oneOf": [
2367
- {
2368
- "$schema": "http://json-schema.org/draft-07/schema#",
2369
- "title": "name result schema",
2370
- "type": "object",
2371
- "properties": {
2372
- "name": {
2373
- "description": "The name of this item. e.g. scf_accuracy",
2374
- "type": "string"
2375
- }
2376
- },
2377
- "required": [
2378
- "name"
2379
- ]
2380
- },
2381
- {
2382
- "$schema": "http://json-schema.org/draft-07/schema#",
2383
- "title": "RuntimeItemString",
2384
- "description": "name of runtime item in shortened notation",
2385
- "type": "string"
2386
- }
2387
- ]
2388
- }
2389
- },
2390
- "tags": {
2391
- "description": "entity tags",
2392
- "type": "array",
2393
- "items": {
2394
- "type": "string"
2395
- }
2396
- },
2397
- "statusTrack": {
2398
- "type": "array",
2399
- "items": {
2400
- "type": "object",
2401
- "required": [
2402
- "trackedAt",
2403
- "status"
2404
- ],
2405
- "properties": {
2406
- "trackedAt": {
2407
- "type": "number"
2408
- },
2409
- "status": {
2410
- "type": "string"
2411
- },
2412
- "repetition": {
2413
- "type": "number"
2414
- }
2415
- }
2416
- }
2417
- },
2418
- "scope": {
2419
- "type": "string"
2420
- }
2421
- }
2422
- },
2423
- {
2424
- "$schema": "http://json-schema.org/draft-07/schema#",
2425
- "title": "processing unit schema",
2426
- "type": "object",
2427
- "required": [
2428
- "flowchartId",
2429
- "inputData",
2430
- "operation",
2431
- "operationType",
2432
- "type"
2433
- ],
2434
- "additionalProperties": true,
2435
- "properties": {
2436
- "type": {
2437
- "enum": [
2438
- "processing"
2439
- ],
2440
- "description": "type of the unit",
2441
- "type": "string"
2442
- },
2443
- "operation": {
2444
- "description": "Contains information about the operation used.",
2445
- "type": "string"
2446
- },
2447
- "operationType": {
2448
- "description": "Contains information about the specific type of the operation used.",
2449
- "type": "string"
2450
- },
2451
- "inputData": {
2452
- "description": "unit input (type to be specified by the child units)"
2453
- },
2454
- "_id": {
2455
- "type": "string",
2456
- "description": "entity identity"
2457
- },
2458
- "isDraft": {
2459
- "type": "boolean"
2460
- },
2461
- "name": {
2462
- "description": "name of the unit. e.g. pw_scf",
2463
- "type": "string"
2464
- },
2465
- "status": {
2466
- "description": "Status of the unit.",
2467
- "type": "string",
2468
- "enum": [
2469
- "idle",
2470
- "active",
2471
- "warning",
2472
- "error",
2473
- "finished"
2474
- ]
2475
- },
2476
- "head": {
2477
- "description": "Whether this unit is the first one to be executed.",
2478
- "type": "boolean"
2479
- },
2480
- "flowchartId": {
2481
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
2482
- "type": "string"
2483
- },
2484
- "next": {
2485
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
2486
- "type": "string"
2487
- },
2488
- "enableRender": {
2489
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
2490
- "type": "boolean"
2491
- },
2492
- "context": {
2493
- "type": "object"
2494
- },
2495
- "slug": {
2496
- "description": "entity slug",
2497
- "type": "string"
2498
- },
2499
- "systemName": {
2500
- "type": "string"
2501
- },
2502
- "consistencyChecks": {
2503
- "type": "array",
2504
- "items": {
2505
- "$schema": "http://json-schema.org/draft-07/schema#",
2506
- "title": "consistency check",
2507
- "type": "object",
2508
- "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.",
2509
- "required": [
2510
- "key",
2511
- "name",
2512
- "severity",
2513
- "message"
2514
- ],
2515
- "properties": {
2516
- "key": {
2517
- "type": "string",
2518
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2519
- },
2520
- "name": {
2521
- "enum": [
2522
- "default",
2523
- "atomsTooClose",
2524
- "atomsOverlap"
2525
- ],
2526
- "description": "Name of the consistency check that is performed, which is listed in an enum."
2527
- },
2528
- "severity": {
2529
- "enum": [
2530
- "info",
2531
- "warning",
2532
- "error"
2533
- ],
2534
- "description": "Severity level of the problem, which is used in UI to differentiate."
2535
- },
2536
- "message": {
2537
- "type": "string",
2538
- "description": "Message generated by the consistency check describing the problem."
2539
- }
2540
- }
2541
- }
2542
- },
2543
- "schemaVersion": {
2544
- "description": "entity's schema version. Used to distinct between different schemas.",
2545
- "type": "string",
2546
- "default": "2022.8.16"
2547
- },
2548
- "isDefault": {
2549
- "description": "Identifies that entity is defaultable",
2550
- "type": "boolean",
2551
- "default": false
2552
- },
2553
- "preProcessors": {
2554
- "description": "names of the pre-processors for this calculation",
2555
- "type": "array",
2556
- "items": {
2557
- "$schema": "http://json-schema.org/draft-07/schema#",
2558
- "title": "runtime item schema",
2559
- "oneOf": [
2560
- {
2561
- "$schema": "http://json-schema.org/draft-07/schema#",
2562
- "title": "name result schema",
2563
- "type": "object",
2564
- "properties": {
2565
- "name": {
2566
- "description": "The name of this item. e.g. scf_accuracy",
2567
- "type": "string"
2568
- }
2569
- },
2570
- "required": [
2571
- "name"
2572
- ]
2573
- },
2574
- {
2575
- "$schema": "http://json-schema.org/draft-07/schema#",
2576
- "title": "RuntimeItemString",
2577
- "description": "name of runtime item in shortened notation",
2578
- "type": "string"
2579
- }
2580
- ]
2581
- }
2582
- },
2583
- "postProcessors": {
2584
- "description": "names of the post-processors for this calculation",
2585
- "type": "array",
2586
- "items": {
2587
- "$schema": "http://json-schema.org/draft-07/schema#",
2588
- "title": "runtime item schema",
2589
- "oneOf": [
2590
- {
2591
- "$schema": "http://json-schema.org/draft-07/schema#",
2592
- "title": "name result schema",
2593
- "type": "object",
2594
- "properties": {
2595
- "name": {
2596
- "description": "The name of this item. e.g. scf_accuracy",
2597
- "type": "string"
2598
- }
2599
- },
2600
- "required": [
2601
- "name"
2602
- ]
2603
- },
2604
- {
2605
- "$schema": "http://json-schema.org/draft-07/schema#",
2606
- "title": "RuntimeItemString",
2607
- "description": "name of runtime item in shortened notation",
2608
- "type": "string"
2609
- }
2610
- ]
2611
- }
2612
- },
2613
- "monitors": {
2614
- "description": "names of the monitors for this calculation",
2615
- "type": "array",
2616
- "items": {
2617
- "$schema": "http://json-schema.org/draft-07/schema#",
2618
- "title": "runtime item schema",
2619
- "oneOf": [
2620
- {
2621
- "$schema": "http://json-schema.org/draft-07/schema#",
2622
- "title": "name result schema",
2623
- "type": "object",
2624
- "properties": {
2625
- "name": {
2626
- "description": "The name of this item. e.g. scf_accuracy",
2627
- "type": "string"
2628
- }
2629
- },
2630
- "required": [
2631
- "name"
2632
- ]
2633
- },
2634
- {
2635
- "$schema": "http://json-schema.org/draft-07/schema#",
2636
- "title": "RuntimeItemString",
2637
- "description": "name of runtime item in shortened notation",
2638
- "type": "string"
2639
- }
2640
- ]
2641
- }
2642
- },
2643
- "results": {
2644
- "description": "names of the results for this calculation",
2645
- "type": "array",
2646
- "items": {
2647
- "$schema": "http://json-schema.org/draft-07/schema#",
2648
- "title": "runtime item schema",
2649
- "oneOf": [
2650
- {
2651
- "$schema": "http://json-schema.org/draft-07/schema#",
2652
- "title": "name result schema",
2653
- "type": "object",
2654
- "properties": {
2655
- "name": {
2656
- "description": "The name of this item. e.g. scf_accuracy",
2657
- "type": "string"
2658
- }
2659
- },
2660
- "required": [
2661
- "name"
2662
- ]
2663
- },
2664
- {
2665
- "$schema": "http://json-schema.org/draft-07/schema#",
2666
- "title": "RuntimeItemString",
2667
- "description": "name of runtime item in shortened notation",
2668
- "type": "string"
2669
- }
2670
- ]
2671
- }
2672
- },
2673
- "tags": {
2674
- "description": "entity tags",
2675
- "type": "array",
2676
- "items": {
2677
- "type": "string"
2678
- }
2679
- },
2680
- "statusTrack": {
2681
- "type": "array",
2682
- "items": {
2683
- "type": "object",
2684
- "required": [
2685
- "trackedAt",
2686
- "status"
2687
- ],
2688
- "properties": {
2689
- "trackedAt": {
2690
- "type": "number"
2691
- },
2692
- "status": {
2693
- "type": "string"
2694
- },
2695
- "repetition": {
2696
- "type": "number"
2697
- }
2698
- }
2699
- }
2700
- }
2701
- }
2702
- },
2703
- {
2704
- "$schema": "http://json-schema.org/draft-07/schema#",
2705
- "title": "map unit schema",
2706
- "type": "object",
2707
- "required": [
2708
- "flowchartId",
2709
- "input",
2710
- "type",
2711
- "workflowId"
2712
- ],
2713
- "additionalProperties": true,
2714
- "properties": {
2715
- "type": {
2716
- "enum": [
2717
- "map"
2718
- ],
2719
- "description": "type of the unit",
2720
- "type": "string"
2721
- },
2722
- "workflowId": {
2723
- "description": "Id of workflow to run inside map",
2724
- "type": "string"
2725
- },
2726
- "input": {
2727
- "description": "Input information for map.",
2728
- "type": "object",
2729
- "required": [
2730
- "target"
2731
- ],
2732
- "properties": {
2733
- "target": {
2734
- "description": "Name of the target variable to substitute using the values below. e.g. K_POINTS",
2735
- "type": "string"
2736
- },
2737
- "scope": {
2738
- "description": "Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.",
2739
- "type": "string"
2740
- },
2741
- "name": {
2742
- "description": "Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.",
2743
- "type": "string"
2744
- },
2745
- "values": {
2746
- "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",
2747
- "type": "array",
2748
- "items": {
2749
- "oneOf": [
2750
- {
2751
- "type": "string"
2752
- },
2753
- {
2754
- "type": "number"
2755
- },
2756
- {
2757
- "type": "object"
2758
- }
2759
- ]
2760
- }
2761
- },
2762
- "useValues": {
2763
- "type": "boolean"
2764
- }
2765
- }
2766
- },
2767
- "_id": {
2768
- "type": "string",
2769
- "description": "entity identity"
2770
- },
2771
- "isDraft": {
2772
- "type": "boolean"
2773
- },
2774
- "name": {
2775
- "description": "name of the unit. e.g. pw_scf",
2776
- "type": "string"
2777
- },
2778
- "status": {
2779
- "description": "Status of the unit.",
2780
- "type": "string",
2781
- "enum": [
2782
- "idle",
2783
- "active",
2784
- "warning",
2785
- "error",
2786
- "finished"
2787
- ]
2788
- },
2789
- "head": {
2790
- "description": "Whether this unit is the first one to be executed.",
2791
- "type": "boolean"
2792
- },
2793
- "flowchartId": {
2794
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
2795
- "type": "string"
2796
- },
2797
- "next": {
2798
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
2799
- "type": "string"
2800
- },
2801
- "enableRender": {
2802
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
2803
- "type": "boolean"
2804
- },
2805
- "context": {
2806
- "type": "object"
2807
- },
2808
- "slug": {
2809
- "description": "entity slug",
2810
- "type": "string"
2811
- },
2812
- "systemName": {
2813
- "type": "string"
2814
- },
2815
- "consistencyChecks": {
2816
- "type": "array",
2817
- "items": {
2818
- "$schema": "http://json-schema.org/draft-07/schema#",
2819
- "title": "consistency check",
2820
- "type": "object",
2821
- "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.",
2822
- "required": [
2823
- "key",
2824
- "name",
2825
- "severity",
2826
- "message"
2827
- ],
2828
- "properties": {
2829
- "key": {
2830
- "type": "string",
2831
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2832
- },
2833
- "name": {
2834
- "enum": [
2835
- "default",
2836
- "atomsTooClose",
2837
- "atomsOverlap"
2838
- ],
2839
- "description": "Name of the consistency check that is performed, which is listed in an enum."
2840
- },
2841
- "severity": {
2842
- "enum": [
2843
- "info",
2844
- "warning",
2845
- "error"
2846
- ],
2847
- "description": "Severity level of the problem, which is used in UI to differentiate."
2848
- },
2849
- "message": {
2850
- "type": "string",
2851
- "description": "Message generated by the consistency check describing the problem."
2852
- }
2853
- }
2854
- }
2855
- },
2856
- "schemaVersion": {
2857
- "description": "entity's schema version. Used to distinct between different schemas.",
2858
- "type": "string",
2859
- "default": "2022.8.16"
2860
- },
2861
- "isDefault": {
2862
- "description": "Identifies that entity is defaultable",
2863
- "type": "boolean",
2864
- "default": false
2865
- },
2866
- "preProcessors": {
2867
- "description": "names of the pre-processors for this calculation",
2868
- "type": "array",
2869
- "items": {
2870
- "$schema": "http://json-schema.org/draft-07/schema#",
2871
- "title": "runtime item schema",
2872
- "oneOf": [
2873
- {
2874
- "$schema": "http://json-schema.org/draft-07/schema#",
2875
- "title": "name result schema",
2876
- "type": "object",
2877
- "properties": {
2878
- "name": {
2879
- "description": "The name of this item. e.g. scf_accuracy",
2880
- "type": "string"
2881
- }
2882
- },
2883
- "required": [
2884
- "name"
2885
- ]
2886
- },
2887
- {
2888
- "$schema": "http://json-schema.org/draft-07/schema#",
2889
- "title": "RuntimeItemString",
2890
- "description": "name of runtime item in shortened notation",
2891
- "type": "string"
2892
- }
2893
- ]
2894
- }
2895
- },
2896
- "postProcessors": {
2897
- "description": "names of the post-processors for this calculation",
2898
- "type": "array",
2899
- "items": {
2900
- "$schema": "http://json-schema.org/draft-07/schema#",
2901
- "title": "runtime item schema",
2902
- "oneOf": [
2903
- {
2904
- "$schema": "http://json-schema.org/draft-07/schema#",
2905
- "title": "name result schema",
2906
- "type": "object",
2907
- "properties": {
2908
- "name": {
2909
- "description": "The name of this item. e.g. scf_accuracy",
2910
- "type": "string"
2911
- }
2912
- },
2913
- "required": [
2914
- "name"
2915
- ]
2916
- },
2917
- {
2918
- "$schema": "http://json-schema.org/draft-07/schema#",
2919
- "title": "RuntimeItemString",
2920
- "description": "name of runtime item in shortened notation",
2921
- "type": "string"
2922
- }
2923
- ]
2924
- }
2925
- },
2926
- "monitors": {
2927
- "description": "names of the monitors for this calculation",
2928
- "type": "array",
2929
- "items": {
2930
- "$schema": "http://json-schema.org/draft-07/schema#",
2931
- "title": "runtime item schema",
2932
- "oneOf": [
2933
- {
2934
- "$schema": "http://json-schema.org/draft-07/schema#",
2935
- "title": "name result schema",
2936
- "type": "object",
2937
- "properties": {
2938
- "name": {
2939
- "description": "The name of this item. e.g. scf_accuracy",
2940
- "type": "string"
2941
- }
2942
- },
2943
- "required": [
2944
- "name"
2945
- ]
2946
- },
2947
- {
2948
- "$schema": "http://json-schema.org/draft-07/schema#",
2949
- "title": "RuntimeItemString",
2950
- "description": "name of runtime item in shortened notation",
2951
- "type": "string"
2952
- }
2953
- ]
2954
- }
2955
- },
2956
- "results": {
2957
- "description": "names of the results for this calculation",
2958
- "type": "array",
2959
- "items": {
2960
- "$schema": "http://json-schema.org/draft-07/schema#",
2961
- "title": "runtime item schema",
2962
- "oneOf": [
2963
- {
2964
- "$schema": "http://json-schema.org/draft-07/schema#",
2965
- "title": "name result schema",
2966
- "type": "object",
2967
- "properties": {
2968
- "name": {
2969
- "description": "The name of this item. e.g. scf_accuracy",
2970
- "type": "string"
2971
- }
2972
- },
2973
- "required": [
2974
- "name"
2975
- ]
2976
- },
2977
- {
2978
- "$schema": "http://json-schema.org/draft-07/schema#",
2979
- "title": "RuntimeItemString",
2980
- "description": "name of runtime item in shortened notation",
2981
- "type": "string"
2982
- }
2983
- ]
2984
- }
2985
- },
2986
- "tags": {
2987
- "description": "entity tags",
2988
- "type": "array",
2989
- "items": {
2990
- "type": "string"
2991
- }
2992
- },
2993
- "statusTrack": {
2994
- "type": "array",
2995
- "items": {
2996
- "type": "object",
2997
- "required": [
2998
- "trackedAt",
2999
- "status"
3000
- ],
3001
- "properties": {
3002
- "trackedAt": {
3003
- "type": "number"
3004
- },
3005
- "status": {
3006
- "type": "string"
3007
- },
3008
- "repetition": {
3009
- "type": "number"
3010
- }
3011
- }
3012
- }
3013
- }
3014
- }
3015
- },
3016
- {
3017
- "$schema": "http://json-schema.org/draft-07/schema#",
3018
- "title": "subworkflow unit schema",
3019
- "type": "object",
3020
- "required": [
3021
- "type",
3022
- "flowchartId"
3023
- ],
3024
- "additionalProperties": true,
3025
- "properties": {
3026
- "type": {
3027
- "enum": [
3028
- "subworkflow"
3029
- ],
3030
- "description": "type of the unit",
3031
- "type": "string"
3032
- },
3033
- "_id": {
3034
- "type": "string",
3035
- "description": "entity identity"
3036
- },
3037
- "isDraft": {
3038
- "type": "boolean"
3039
- },
3040
- "name": {
3041
- "description": "name of the unit. e.g. pw_scf",
3042
- "type": "string"
3043
- },
3044
- "status": {
3045
- "description": "Status of the unit.",
3046
- "type": "string",
3047
- "enum": [
3048
- "idle",
3049
- "active",
3050
- "warning",
3051
- "error",
3052
- "finished"
3053
- ]
3054
- },
3055
- "head": {
3056
- "description": "Whether this unit is the first one to be executed.",
3057
- "type": "boolean"
3058
- },
3059
- "flowchartId": {
3060
- "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
3061
- "type": "string"
3062
- },
3063
- "next": {
3064
- "description": "Next unit's flowchartId. If empty, the current unit is the last.",
3065
- "type": "string"
3066
- },
3067
- "enableRender": {
3068
- "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
3069
- "type": "boolean"
3070
- },
3071
- "context": {
3072
- "type": "object"
3073
- },
3074
- "slug": {
3075
- "description": "entity slug",
3076
- "type": "string"
3077
- },
3078
- "systemName": {
3079
- "type": "string"
3080
- },
3081
- "consistencyChecks": {
3082
- "type": "array",
3083
- "items": {
3084
- "$schema": "http://json-schema.org/draft-07/schema#",
3085
- "title": "consistency check",
3086
- "type": "object",
3087
- "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.",
3088
- "required": [
3089
- "key",
3090
- "name",
3091
- "severity",
3092
- "message"
3093
- ],
3094
- "properties": {
3095
- "key": {
3096
- "type": "string",
3097
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
3098
- },
3099
- "name": {
3100
- "enum": [
3101
- "default",
3102
- "atomsTooClose",
3103
- "atomsOverlap"
3104
- ],
3105
- "description": "Name of the consistency check that is performed, which is listed in an enum."
3106
- },
3107
- "severity": {
3108
- "enum": [
3109
- "info",
3110
- "warning",
3111
- "error"
3112
- ],
3113
- "description": "Severity level of the problem, which is used in UI to differentiate."
3114
- },
3115
- "message": {
3116
- "type": "string",
3117
- "description": "Message generated by the consistency check describing the problem."
3118
- }
3119
- }
3120
- }
3121
- },
3122
- "schemaVersion": {
3123
- "description": "entity's schema version. Used to distinct between different schemas.",
3124
- "type": "string",
3125
- "default": "2022.8.16"
3126
- },
3127
- "isDefault": {
3128
- "description": "Identifies that entity is defaultable",
3129
- "type": "boolean",
3130
- "default": false
3131
- },
3132
- "preProcessors": {
3133
- "description": "names of the pre-processors for this calculation",
3134
- "type": "array",
3135
- "items": {
3136
- "$schema": "http://json-schema.org/draft-07/schema#",
3137
- "title": "runtime item schema",
3138
- "oneOf": [
3139
- {
3140
- "$schema": "http://json-schema.org/draft-07/schema#",
3141
- "title": "name result schema",
3142
- "type": "object",
3143
- "properties": {
3144
- "name": {
3145
- "description": "The name of this item. e.g. scf_accuracy",
3146
- "type": "string"
3147
- }
3148
- },
3149
- "required": [
3150
- "name"
3151
- ]
3152
- },
3153
- {
3154
- "$schema": "http://json-schema.org/draft-07/schema#",
3155
- "title": "RuntimeItemString",
3156
- "description": "name of runtime item in shortened notation",
3157
- "type": "string"
3158
- }
3159
- ]
3160
- }
3161
- },
3162
- "postProcessors": {
3163
- "description": "names of the post-processors for this calculation",
3164
- "type": "array",
3165
- "items": {
3166
- "$schema": "http://json-schema.org/draft-07/schema#",
3167
- "title": "runtime item schema",
3168
- "oneOf": [
3169
- {
3170
- "$schema": "http://json-schema.org/draft-07/schema#",
3171
- "title": "name result schema",
3172
- "type": "object",
3173
- "properties": {
3174
- "name": {
3175
- "description": "The name of this item. e.g. scf_accuracy",
3176
- "type": "string"
3177
- }
3178
- },
3179
- "required": [
3180
- "name"
3181
- ]
3182
- },
3183
- {
3184
- "$schema": "http://json-schema.org/draft-07/schema#",
3185
- "title": "RuntimeItemString",
3186
- "description": "name of runtime item in shortened notation",
3187
- "type": "string"
3188
- }
3189
- ]
3190
- }
3191
- },
3192
- "monitors": {
3193
- "description": "names of the monitors for this calculation",
3194
- "type": "array",
3195
- "items": {
3196
- "$schema": "http://json-schema.org/draft-07/schema#",
3197
- "title": "runtime item schema",
3198
- "oneOf": [
3199
- {
3200
- "$schema": "http://json-schema.org/draft-07/schema#",
3201
- "title": "name result schema",
3202
- "type": "object",
3203
- "properties": {
3204
- "name": {
3205
- "description": "The name of this item. e.g. scf_accuracy",
3206
- "type": "string"
3207
- }
3208
- },
3209
- "required": [
3210
- "name"
3211
- ]
3212
- },
3213
- {
3214
- "$schema": "http://json-schema.org/draft-07/schema#",
3215
- "title": "RuntimeItemString",
3216
- "description": "name of runtime item in shortened notation",
3217
- "type": "string"
3218
- }
3219
- ]
3220
- }
3221
- },
3222
- "results": {
3223
- "description": "names of the results for this calculation",
3224
- "type": "array",
3225
- "items": {
3226
- "$schema": "http://json-schema.org/draft-07/schema#",
3227
- "title": "runtime item schema",
3228
- "oneOf": [
3229
- {
3230
- "$schema": "http://json-schema.org/draft-07/schema#",
3231
- "title": "name result schema",
3232
- "type": "object",
3233
- "properties": {
3234
- "name": {
3235
- "description": "The name of this item. e.g. scf_accuracy",
3236
- "type": "string"
3237
- }
3238
- },
3239
- "required": [
3240
- "name"
3241
- ]
3242
- },
3243
- {
3244
- "$schema": "http://json-schema.org/draft-07/schema#",
3245
- "title": "RuntimeItemString",
3246
- "description": "name of runtime item in shortened notation",
3247
- "type": "string"
3248
- }
3249
- ]
3250
- }
3251
- },
3252
- "tags": {
3253
- "description": "entity tags",
3254
- "type": "array",
3255
- "items": {
3256
- "type": "string"
3257
- }
3258
- },
3259
- "statusTrack": {
3260
- "type": "array",
3261
- "items": {
3262
- "type": "object",
3263
- "required": [
3264
- "trackedAt",
3265
- "status"
3266
- ],
3267
- "properties": {
3268
- "trackedAt": {
3269
- "type": "number"
3270
- },
3271
- "status": {
3272
- "type": "string"
3273
- },
3274
- "repetition": {
3275
- "type": "number"
3276
- }
3277
- }
3278
- }
3279
- }
3280
- }
3281
- }
3282
- ],
3283
- "discriminator": {
3284
- "propertyName": "type"
3285
- },
3286
- "required": [
3287
- "type"
3288
- ]
3289
- }