@mat3ra/esse 2026.7.14-0 → 2026.8.13-0

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 (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/property/holder.json CHANGED
@@ -255,6 +255,48 @@
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  }
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  }
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  },
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+ {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Defect formation energy property schema",
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+ "type": "object",
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+ "required": [
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+ "name",
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+ "units",
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+ "value"
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+ ],
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+ "properties": {
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+ "name": {
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+ "enum": [
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+ "defect_formation_energy"
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+ ],
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+ "type": "string"
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+ },
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+ "units": {
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+ "oneOf": [
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+ {
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+ "enum": [
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+ "kcal/mol",
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+ "kJ/mol",
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+ "eV",
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+ "J/mol",
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+ "hartree",
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+ "cm-1",
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+ "Ry",
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+ "eV/atom"
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+ ]
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+ },
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+ {
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+ "enum": [
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+ "eV/A^2"
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+ ]
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+ }
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+ ]
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+ },
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+ "value": {
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+ "type": "number"
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+ }
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+ }
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+ },
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  {
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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "Thermal correction to energy property schema",
@@ -2902,8 +2944,7 @@
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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": {
@@ -3018,17 +3059,6 @@
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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": {
@@ -3053,11 +3083,6 @@
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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"
@@ -3074,6 +3099,20 @@
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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",
@@ -3206,8 +3245,7 @@
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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": {
@@ -3322,17 +3360,6 @@
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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": {
@@ -3357,11 +3384,6 @@
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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"
@@ -3378,6 +3400,20 @@
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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.",
3405
+ "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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+ },
3381
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  "input": {
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  "description": "Input information for condition.",
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  "type": "array",
@@ -3434,8 +3470,7 @@
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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": {
@@ -3550,17 +3585,6 @@
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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": {
@@ -3585,11 +3609,6 @@
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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"
@@ -3606,6 +3625,20 @@
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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"
@@ -3747,17 +3780,6 @@
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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": {
@@ -3782,11 +3804,6 @@
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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"
@@ -3803,6 +3820,20 @@
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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",
@@ -5783,7 +5814,6 @@
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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": {
@@ -5899,17 +5929,6 @@
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  "type": "string"
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  }
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  },
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- "status": {
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- "idle",
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- "error",
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- ]
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- },
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  "statusTrack": {
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  "items": {
@@ -5934,11 +5953,6 @@
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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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- },
5942
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  "head": {
5943
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  "description": "Whether this unit is the first one to be executed.",
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  "type": "boolean"
@@ -5955,9 +5969,23 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
5956
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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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+ },
5958
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  "scope": {
5959
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  "type": "string"
5960
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  },
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+ "type": {
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+ "const": "assignment"
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+ },
5961
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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",
@@ -6012,8 +6040,7 @@
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  "postProcessors",
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  "preProcessors",
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6042
  "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": {
@@ -6128,17 +6155,6 @@
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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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- "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": {
@@ -6163,11 +6179,6 @@
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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"
@@ -6184,6 +6195,20 @@
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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",
6204
+ "warning",
6205
+ "error",
6206
+ "finished"
6207
+ ]
6208
+ },
6209
+ "type": {
6210
+ "const": "error"
6211
+ },
6187
6212
  "reason": {
6188
6213
  "type": "string",
6189
6214
  "description": "JSON string with validation/hydration details: { error, json, schema }"
@@ -6618,7 +6643,6 @@
6618
6643
  "postProcessors",
6619
6644
  "preProcessors",
6620
6645
  "results",
6621
- "type",
6622
6646
  "workflowId"
6623
6647
  ],
6624
6648
  "properties": {
@@ -6734,17 +6758,6 @@
6734
6758
  "type": "string"
6735
6759
  }
6736
6760
  },
6737
- "status": {
6738
- "type": "string",
6739
- "description": "Status of the unit.",
6740
- "enum": [
6741
- "idle",
6742
- "active",
6743
- "warning",
6744
- "error",
6745
- "finished"
6746
- ]
6747
- },
6748
6761
  "statusTrack": {
6749
6762
  "type": "array",
6750
6763
  "items": {
@@ -6769,11 +6782,6 @@
6769
6782
  "isDraft": {
6770
6783
  "type": "boolean"
6771
6784
  },
6772
- "type": {
6773
- "description": "type of the unit",
6774
- "type": "string",
6775
- "const": "map"
6776
- },
6777
6785
  "head": {
6778
6786
  "description": "Whether this unit is the first one to be executed.",
6779
6787
  "type": "boolean"
@@ -6790,6 +6798,20 @@
6790
6798
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
6791
6799
  "type": "boolean"
6792
6800
  },
6801
+ "status": {
6802
+ "description": "Status of the unit.",
6803
+ "type": "string",
6804
+ "enum": [
6805
+ "idle",
6806
+ "active",
6807
+ "warning",
6808
+ "error",
6809
+ "finished"
6810
+ ]
6811
+ },
6812
+ "type": {
6813
+ "const": "map"
6814
+ },
6793
6815
  "workflowId": {
6794
6816
  "description": "Id of workflow to run inside map",
6795
6817
  "type": "string"
@@ -6849,8 +6871,7 @@
6849
6871
  "name",
6850
6872
  "postProcessors",
6851
6873
  "preProcessors",
6852
- "results",
6853
- "type"
6874
+ "results"
6854
6875
  ],
6855
6876
  "properties": {
6856
6877
  "_id": {
@@ -6965,17 +6986,6 @@
6965
6986
  "type": "string"
6966
6987
  }
6967
6988
  },
6968
- "status": {
6969
- "type": "string",
6970
- "description": "Status of the unit.",
6971
- "enum": [
6972
- "idle",
6973
- "active",
6974
- "warning",
6975
- "error",
6976
- "finished"
6977
- ]
6978
- },
6979
6989
  "statusTrack": {
6980
6990
  "type": "array",
6981
6991
  "items": {
@@ -7000,11 +7010,6 @@
7000
7010
  "isDraft": {
7001
7011
  "type": "boolean"
7002
7012
  },
7003
- "type": {
7004
- "description": "type of the unit",
7005
- "type": "string",
7006
- "const": "reduce"
7007
- },
7008
7013
  "head": {
7009
7014
  "description": "Whether this unit is the first one to be executed.",
7010
7015
  "type": "boolean"
@@ -7021,6 +7026,20 @@
7021
7026
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
7022
7027
  "type": "boolean"
7023
7028
  },
7029
+ "status": {
7030
+ "description": "Status of the unit.",
7031
+ "type": "string",
7032
+ "enum": [
7033
+ "idle",
7034
+ "active",
7035
+ "warning",
7036
+ "error",
7037
+ "finished"
7038
+ ]
7039
+ },
7040
+ "type": {
7041
+ "const": "reduce"
7042
+ },
7024
7043
  "mapFlowchartId": {
7025
7044
  "description": "corresponding map unit flowchart ID",
7026
7045
  "type": "string"
@@ -7061,8 +7080,7 @@
7061
7080
  "name",
7062
7081
  "postProcessors",
7063
7082
  "preProcessors",
7064
- "results",
7065
- "type"
7083
+ "results"
7066
7084
  ],
7067
7085
  "properties": {
7068
7086
  "_id": {
@@ -7177,17 +7195,6 @@
7177
7195
  "type": "string"
7178
7196
  }
7179
7197
  },
7180
- "status": {
7181
- "type": "string",
7182
- "description": "Status of the unit.",
7183
- "enum": [
7184
- "idle",
7185
- "active",
7186
- "warning",
7187
- "error",
7188
- "finished"
7189
- ]
7190
- },
7191
7198
  "statusTrack": {
7192
7199
  "type": "array",
7193
7200
  "items": {
@@ -7212,11 +7219,6 @@
7212
7219
  "isDraft": {
7213
7220
  "type": "boolean"
7214
7221
  },
7215
- "type": {
7216
- "description": "type of the unit",
7217
- "type": "string",
7218
- "const": "subworkflow"
7219
- },
7220
7222
  "head": {
7221
7223
  "description": "Whether this unit is the first one to be executed.",
7222
7224
  "type": "boolean"
@@ -7232,6 +7234,20 @@
7232
7234
  "enableRender": {
7233
7235
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
7234
7236
  "type": "boolean"
7237
+ },
7238
+ "status": {
7239
+ "description": "Status of the unit.",
7240
+ "type": "string",
7241
+ "enum": [
7242
+ "idle",
7243
+ "active",
7244
+ "warning",
7245
+ "error",
7246
+ "finished"
7247
+ ]
7248
+ },
7249
+ "type": {
7250
+ "const": "subworkflow"
7235
7251
  }
7236
7252
  }
7237
7253
  },
@@ -7246,8 +7262,7 @@
7246
7262
  "postProcessors",
7247
7263
  "preProcessors",
7248
7264
  "reason",
7249
- "results",
7250
- "type"
7265
+ "results"
7251
7266
  ],
7252
7267
  "properties": {
7253
7268
  "_id": {
@@ -7362,17 +7377,6 @@
7362
7377
  "type": "string"
7363
7378
  }
7364
7379
  },
7365
- "status": {
7366
- "type": "string",
7367
- "description": "Status of the unit.",
7368
- "enum": [
7369
- "idle",
7370
- "active",
7371
- "warning",
7372
- "error",
7373
- "finished"
7374
- ]
7375
- },
7376
7380
  "statusTrack": {
7377
7381
  "type": "array",
7378
7382
  "items": {
@@ -7397,11 +7401,6 @@
7397
7401
  "isDraft": {
7398
7402
  "type": "boolean"
7399
7403
  },
7400
- "type": {
7401
- "description": "type of the unit",
7402
- "type": "string",
7403
- "const": "error"
7404
- },
7405
7404
  "head": {
7406
7405
  "description": "Whether this unit is the first one to be executed.",
7407
7406
  "type": "boolean"
@@ -7418,6 +7417,20 @@
7418
7417
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
7419
7418
  "type": "boolean"
7420
7419
  },
7420
+ "status": {
7421
+ "description": "Status of the unit.",
7422
+ "type": "string",
7423
+ "enum": [
7424
+ "idle",
7425
+ "active",
7426
+ "warning",
7427
+ "error",
7428
+ "finished"
7429
+ ]
7430
+ },
7431
+ "type": {
7432
+ "const": "error"
7433
+ },
7421
7434
  "reason": {
7422
7435
  "type": "string",
7423
7436
  "description": "JSON string with validation/hydration details: { error, json, schema }"