@mat3ra/esse 2026.7.14-0 → 2026.8.13-0

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Files changed (100) hide show
  1. package/.cursor/rules/resolve-generated-merge-conflicts.mdc +36 -0
  2. package/dist/js/esse/JSONSchemasInterface.d.ts +4 -0
  3. package/dist/js/esse/JSONSchemasInterface.js +10 -0
  4. package/dist/js/example/properties_directory/scalar/defect_formation_energy.json +5 -0
  5. package/dist/js/schema/job.json +147 -176
  6. package/dist/js/schema/material/material_properties.json +0 -4
  7. package/dist/js/schema/material.json +0 -4
  8. package/dist/js/schema/material_enhanced.json +889 -0
  9. package/dist/js/schema/material_enhanced_hashed.json +898 -0
  10. package/dist/js/schema/material_hashed.json +858 -0
  11. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +0 -36
  12. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +0 -36
  13. package/dist/js/schema/materials_category/defective_structures/three_dimensional/solid_solution/configuration.json +0 -12
  14. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +0 -16
  15. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +0 -36
  16. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +0 -24
  17. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +0 -24
  18. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +0 -4
  19. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +0 -8
  20. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +0 -8
  21. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +0 -4
  22. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +0 -4
  23. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +0 -12
  24. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +0 -8
  25. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +0 -8
  26. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +0 -8
  27. package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +0 -8
  28. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +0 -4
  29. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +0 -4
  30. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +0 -4
  31. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +0 -4
  32. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +0 -4
  33. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +0 -4
  34. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +0 -4
  35. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +0 -4
  36. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +0 -4
  37. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +0 -4
  38. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +0 -4
  39. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +0 -4
  40. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +0 -4
  41. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +0 -4
  42. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +0 -4
  43. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +0 -12
  44. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +0 -4
  45. package/dist/js/schema/properties_directory/enum_options.json +1 -0
  46. package/dist/js/schema/properties_directory/non_scalar/workflow.json +147 -176
  47. package/dist/js/schema/properties_directory/scalar/defect_formation_energy.json +43 -0
  48. package/dist/js/schema/properties_directory/structural/basis_constrained.json +292 -0
  49. package/dist/js/schema/property/holder.json +189 -176
  50. package/dist/js/schema/software_directory/modeling/unit/execution.json +14 -16
  51. package/dist/js/schema/software_directory/scripting/unit/execution.json +14 -16
  52. package/dist/js/schema/system/bankable.json +1 -6
  53. package/dist/js/schema/system/hashed.json +15 -0
  54. package/dist/js/schema/system/status_track.json +29 -0
  55. package/dist/js/schema/workflow/base.json +147 -176
  56. package/dist/js/schema/workflow/subworkflow/mixin.json +88 -105
  57. package/dist/js/schema/workflow/subworkflow/unit.json +88 -105
  58. package/dist/js/schema/workflow/subworkflow.json +88 -105
  59. package/dist/js/schema/workflow/unit/assertion.json +15 -18
  60. package/dist/js/schema/workflow/unit/assignment.json +14 -17
  61. package/dist/js/schema/workflow/unit/base.json +12 -17
  62. package/dist/js/schema/workflow/unit/condition.json +15 -18
  63. package/dist/js/schema/workflow/unit/error.json +15 -18
  64. package/dist/js/schema/workflow/unit/execution.json +14 -16
  65. package/dist/js/schema/workflow/unit/io.json +15 -18
  66. package/dist/js/schema/workflow/unit/map.json +14 -17
  67. package/dist/js/schema/workflow/unit/mixins/base.json +11 -20
  68. package/dist/js/schema/workflow/unit/reduce.json +15 -18
  69. package/dist/js/schema/workflow/unit/subworkflow.json +15 -18
  70. package/dist/js/schema/workflow/unit.json +59 -71
  71. package/dist/js/schema/workflow.json +147 -176
  72. package/dist/js/schemas.json +1 -1
  73. package/dist/js/types.d.ts +1603 -1247
  74. package/dist/js/utils/ajv.d.ts +6 -5
  75. package/dist/js/utils/ajv.js +22 -9
  76. package/dist/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.d.ts +7 -0
  77. package/dist/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.js +21 -0
  78. package/dist/js/utils/removeEmptyAndNullProperties.d.ts +9 -0
  79. package/dist/js/utils/removeEmptyAndNullProperties.js +29 -0
  80. package/example/properties_directory/scalar/defect_formation_energy.json +5 -0
  81. package/manifest/properties.yaml +6 -0
  82. package/package.json +1 -1
  83. package/schema/material/material_properties.json +0 -4
  84. package/schema/material_enhanced.json +18 -0
  85. package/schema/material_enhanced_hashed.json +14 -0
  86. package/schema/material_hashed.json +22 -0
  87. package/schema/properties_directory/enum_options.json +1 -0
  88. package/schema/properties_directory/scalar/defect_formation_energy.json +21 -0
  89. package/schema/properties_directory/structural/basis_constrained.json +19 -0
  90. package/schema/property/holder.json +3 -0
  91. package/schema/system/bankable.json +1 -6
  92. package/schema/system/hashed.json +15 -0
  93. package/schema/system/status.json +5 -21
  94. package/schema/system/status_track.json +29 -0
  95. package/schema/workflow/unit/base.json +1 -1
  96. package/schema/workflow/unit/mixins/base.json +11 -20
  97. package/src/js/esse/JSONSchemasInterface.ts +11 -0
  98. package/src/js/utils/ajv.ts +22 -9
  99. package/src/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.ts +22 -0
  100. package/src/js/utils/removeEmptyAndNullProperties.ts +32 -0
package/dist/js/schema/workflow/base.json CHANGED
@@ -260,8 +260,7 @@
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  "preProcessors",
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  "results",
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  "source",
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- "subtype",
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- "type"
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+ "subtype"
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  ],
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  "properties": {
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  "_id": {
@@ -376,17 +375,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -411,11 +399,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "io"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -432,6 +415,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
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  },
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+ "status": {
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+ "description": "Status of the unit.",
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+ "type": "string",
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+ "enum": [
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+ "idle",
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+ "active",
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+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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+ "type": {
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+ "const": "io"
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+ },
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  "subtype": {
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  "enum": [
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  "input",
@@ -564,8 +561,7 @@
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  "preProcessors",
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  "results",
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  "statement",
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- "then",
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- "type"
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+ "then"
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  ],
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  "properties": {
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  "_id": {
@@ -680,17 +676,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -715,11 +700,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "condition"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -736,6 +716,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
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  },
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+ "status": {
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+ "description": "Status of the unit.",
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+ "type": "string",
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+ "enum": [
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+ "idle",
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+ "active",
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+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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+ "type": {
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+ "const": "condition"
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+ },
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  "input": {
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  "description": "Input information for condition.",
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  "type": "array",
@@ -792,8 +786,7 @@
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  "postProcessors",
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  "preProcessors",
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  "results",
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- "statement",
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- "type"
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+ "statement"
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  ],
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  "properties": {
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  "_id": {
@@ -908,17 +901,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -943,11 +925,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "assertion"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -964,6 +941,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
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  },
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+ "status": {
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+ "description": "Status of the unit.",
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+ "type": "string",
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+ "enum": [
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+ "idle",
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+ "active",
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+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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+ "type": {
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+ "const": "assertion"
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+ },
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  "statement": {
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  "type": "string",
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  "description": "The statement to be evaluated"
@@ -1105,17 +1096,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -1140,11 +1120,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "execution"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -1161,6 +1136,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
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  },
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+ "status": {
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+ "description": "Status of the unit.",
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+ "type": "string",
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+ "enum": [
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+ "idle",
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+ "active",
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+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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+ "type": {
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+ "const": "execution"
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+ },
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  "application": {
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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "application schema",
@@ -3141,7 +3130,6 @@
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  "postProcessors",
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  "preProcessors",
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  "results",
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- "type",
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  "value"
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  ],
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  "properties": {
@@ -3257,17 +3245,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -3292,11 +3269,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "assignment"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -3313,9 +3285,23 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
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  },
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+ "status": {
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+ "description": "Status of the unit.",
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+ "type": "string",
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+ "enum": [
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+ "idle",
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+ "active",
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+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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  "scope": {
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  "type": "string"
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  },
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+ "type": {
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+ "const": "assignment"
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+ },
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  "input": {
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  "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
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  "type": "array",
@@ -3370,8 +3356,7 @@
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  "postProcessors",
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  "preProcessors",
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  "reason",
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- "results",
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- "type"
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+ "results"
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  ],
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  "properties": {
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  "_id": {
@@ -3486,17 +3471,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -3521,11 +3495,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "error"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -3542,6 +3511,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
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  },
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+ "status": {
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+ "description": "Status of the unit.",
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+ "type": "string",
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+ "enum": [
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+ "idle",
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+ "active",
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+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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+ "type": {
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+ "const": "error"
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+ },
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  "reason": {
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  "type": "string",
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  "description": "JSON string with validation/hydration details: { error, json, schema }"
@@ -3976,7 +3959,6 @@
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  "postProcessors",
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  "preProcessors",
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  "results",
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- "type",
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  "workflowId"
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  ],
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  "properties": {
@@ -4092,17 +4074,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "type": "string",
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- "description": "Status of the unit.",
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- "enum": [
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- "idle",
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- "active",
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- "warning",
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- "error",
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- "finished"
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- ]
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- },
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  "statusTrack": {
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  "type": "array",
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  "items": {
@@ -4127,11 +4098,6 @@
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
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- "description": "type of the unit",
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- "type": "string",
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- "const": "map"
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- },
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -4148,6 +4114,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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  "type": "boolean"
4150
4116
  },
4117
+ "status": {
4118
+ "description": "Status of the unit.",
4119
+ "type": "string",
4120
+ "enum": [
4121
+ "idle",
4122
+ "active",
4123
+ "warning",
4124
+ "error",
4125
+ "finished"
4126
+ ]
4127
+ },
4128
+ "type": {
4129
+ "const": "map"
4130
+ },
4151
4131
  "workflowId": {
4152
4132
  "description": "Id of workflow to run inside map",
4153
4133
  "type": "string"
@@ -4207,8 +4187,7 @@
4207
4187
  "name",
4208
4188
  "postProcessors",
4209
4189
  "preProcessors",
4210
- "results",
4211
- "type"
4190
+ "results"
4212
4191
  ],
4213
4192
  "properties": {
4214
4193
  "_id": {
@@ -4323,17 +4302,6 @@
4323
4302
  "type": "string"
4324
4303
  }
4325
4304
  },
4326
- "status": {
4327
- "type": "string",
4328
- "description": "Status of the unit.",
4329
- "enum": [
4330
- "idle",
4331
- "active",
4332
- "warning",
4333
- "error",
4334
- "finished"
4335
- ]
4336
- },
4337
4305
  "statusTrack": {
4338
4306
  "type": "array",
4339
4307
  "items": {
@@ -4358,11 +4326,6 @@
4358
4326
  "isDraft": {
4359
4327
  "type": "boolean"
4360
4328
  },
4361
- "type": {
4362
- "description": "type of the unit",
4363
- "type": "string",
4364
- "const": "reduce"
4365
- },
4366
4329
  "head": {
4367
4330
  "description": "Whether this unit is the first one to be executed.",
4368
4331
  "type": "boolean"
@@ -4379,6 +4342,20 @@
4379
4342
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4380
4343
  "type": "boolean"
4381
4344
  },
4345
+ "status": {
4346
+ "description": "Status of the unit.",
4347
+ "type": "string",
4348
+ "enum": [
4349
+ "idle",
4350
+ "active",
4351
+ "warning",
4352
+ "error",
4353
+ "finished"
4354
+ ]
4355
+ },
4356
+ "type": {
4357
+ "const": "reduce"
4358
+ },
4382
4359
  "mapFlowchartId": {
4383
4360
  "description": "corresponding map unit flowchart ID",
4384
4361
  "type": "string"
@@ -4419,8 +4396,7 @@
4419
4396
  "name",
4420
4397
  "postProcessors",
4421
4398
  "preProcessors",
4422
- "results",
4423
- "type"
4399
+ "results"
4424
4400
  ],
4425
4401
  "properties": {
4426
4402
  "_id": {
@@ -4535,17 +4511,6 @@
4535
4511
  "type": "string"
4536
4512
  }
4537
4513
  },
4538
- "status": {
4539
- "type": "string",
4540
- "description": "Status of the unit.",
4541
- "enum": [
4542
- "idle",
4543
- "active",
4544
- "warning",
4545
- "error",
4546
- "finished"
4547
- ]
4548
- },
4549
4514
  "statusTrack": {
4550
4515
  "type": "array",
4551
4516
  "items": {
@@ -4570,11 +4535,6 @@
4570
4535
  "isDraft": {
4571
4536
  "type": "boolean"
4572
4537
  },
4573
- "type": {
4574
- "description": "type of the unit",
4575
- "type": "string",
4576
- "const": "subworkflow"
4577
- },
4578
4538
  "head": {
4579
4539
  "description": "Whether this unit is the first one to be executed.",
4580
4540
  "type": "boolean"
@@ -4590,6 +4550,20 @@
4590
4550
  "enableRender": {
4591
4551
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4592
4552
  "type": "boolean"
4553
+ },
4554
+ "status": {
4555
+ "description": "Status of the unit.",
4556
+ "type": "string",
4557
+ "enum": [
4558
+ "idle",
4559
+ "active",
4560
+ "warning",
4561
+ "error",
4562
+ "finished"
4563
+ ]
4564
+ },
4565
+ "type": {
4566
+ "const": "subworkflow"
4593
4567
  }
4594
4568
  }
4595
4569
  },
@@ -4604,8 +4578,7 @@
4604
4578
  "postProcessors",
4605
4579
  "preProcessors",
4606
4580
  "reason",
4607
- "results",
4608
- "type"
4581
+ "results"
4609
4582
  ],
4610
4583
  "properties": {
4611
4584
  "_id": {
@@ -4720,17 +4693,6 @@
4720
4693
  "type": "string"
4721
4694
  }
4722
4695
  },
4723
- "status": {
4724
- "type": "string",
4725
- "description": "Status of the unit.",
4726
- "enum": [
4727
- "idle",
4728
- "active",
4729
- "warning",
4730
- "error",
4731
- "finished"
4732
- ]
4733
- },
4734
4696
  "statusTrack": {
4735
4697
  "type": "array",
4736
4698
  "items": {
@@ -4755,11 +4717,6 @@
4755
4717
  "isDraft": {
4756
4718
  "type": "boolean"
4757
4719
  },
4758
- "type": {
4759
- "description": "type of the unit",
4760
- "type": "string",
4761
- "const": "error"
4762
- },
4763
4720
  "head": {
4764
4721
  "description": "Whether this unit is the first one to be executed.",
4765
4722
  "type": "boolean"
@@ -4776,6 +4733,20 @@
4776
4733
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4777
4734
  "type": "boolean"
4778
4735
  },
4736
+ "status": {
4737
+ "description": "Status of the unit.",
4738
+ "type": "string",
4739
+ "enum": [
4740
+ "idle",
4741
+ "active",
4742
+ "warning",
4743
+ "error",
4744
+ "finished"
4745
+ ]
4746
+ },
4747
+ "type": {
4748
+ "const": "error"
4749
+ },
4779
4750
  "reason": {
4780
4751
  "type": "string",
4781
4752
  "description": "JSON string with validation/hydration details: { error, json, schema }"