@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/unit/execution.json CHANGED
@@ -130,17 +130,6 @@
130
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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": {
@@ -165,11 +154,6 @@
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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"
@@ -186,6 +170,20 @@
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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": {
190
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  "$schema": "http://json-schema.org/draft-07/schema#",
191
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  "title": "application schema",
package/dist/js/schema/workflow/unit/io.json CHANGED
@@ -12,8 +12,7 @@
12
12
  "preProcessors",
13
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  "results",
14
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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": {
@@ -128,17 +127,6 @@
128
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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": {
@@ -163,11 +151,6 @@
163
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  "isDraft": {
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  "type": "boolean"
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  },
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- "type": {
167
- "description": "type of the unit",
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- "type": "string",
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- "const": "io"
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- },
171
154
  "head": {
172
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  "description": "Whether this unit is the first one to be executed.",
173
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  "type": "boolean"
@@ -184,6 +167,20 @@
184
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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": {
171
+ "description": "Status of the unit.",
172
+ "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": {
182
+ "const": "io"
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+ },
187
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  "subtype": {
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  "enum": [
189
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  "input",
package/dist/js/schema/workflow/unit/map.json CHANGED
@@ -11,7 +11,6 @@
11
11
  "postProcessors",
12
12
  "preProcessors",
13
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  "results",
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- "type",
15
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  "workflowId"
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  ],
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  "properties": {
@@ -127,17 +126,6 @@
127
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  "type": "string"
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  }
129
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  },
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- "status": {
131
- "type": "string",
132
- "description": "Status of the unit.",
133
- "enum": [
134
- "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",
143
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  "items": {
@@ -162,11 +150,6 @@
162
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  "isDraft": {
163
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  "type": "boolean"
164
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  },
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- "type": {
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- "description": "type of the unit",
167
- "type": "string",
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- "const": "map"
169
- },
170
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  "head": {
171
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  "description": "Whether this unit is the first one to be executed.",
172
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  "type": "boolean"
@@ -183,6 +166,20 @@
183
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
184
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  "type": "boolean"
185
168
  },
169
+ "status": {
170
+ "description": "Status of the unit.",
171
+ "type": "string",
172
+ "enum": [
173
+ "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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+ ]
179
+ },
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+ "type": {
181
+ "const": "map"
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+ },
186
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  "workflowId": {
187
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  "description": "Id of workflow to run inside map",
188
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  "type": "string"
package/dist/js/schema/workflow/unit/mixins/base.json CHANGED
@@ -4,32 +4,12 @@
4
4
  "title": "workflow base unit mixin schema",
5
5
  "type": "object",
6
6
  "required": [
7
- "type",
8
7
  "flowchartId"
9
8
  ],
10
9
  "properties": {
11
10
  "isDraft": {
12
11
  "type": "boolean"
13
12
  },
14
- "type": {
15
- "description": "type of the unit",
16
- "type": "string"
17
- },
18
- "name": {
19
- "description": "name of the unit. e.g. pw_scf",
20
- "type": "string"
21
- },
22
- "status": {
23
- "description": "Status of the unit.",
24
- "type": "string",
25
- "enum": [
26
- "idle",
27
- "active",
28
- "warning",
29
- "error",
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- "finished"
31
- ]
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- },
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13
  "head": {
34
14
  "description": "Whether this unit is the first one to be executed.",
35
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  "type": "boolean"
@@ -45,6 +25,17 @@
45
25
  "enableRender": {
46
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
47
27
  "type": "boolean"
28
+ },
29
+ "status": {
30
+ "description": "Status of the unit.",
31
+ "type": "string",
32
+ "enum": [
33
+ "idle",
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+ "active",
35
+ "warning",
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+ "error",
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+ "finished"
38
+ ]
48
39
  }
49
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  }
50
41
  }
package/dist/js/schema/workflow/unit/reduce.json CHANGED
@@ -11,8 +11,7 @@
11
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  "name",
12
12
  "postProcessors",
13
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  "preProcessors",
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- "results",
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- "type"
14
+ "results"
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15
  ],
17
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  "properties": {
18
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  "_id": {
@@ -127,17 +126,6 @@
127
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  "type": "string"
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  }
129
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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",
143
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  "items": {
@@ -162,11 +150,6 @@
162
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  "isDraft": {
163
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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": "reduce"
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- },
170
153
  "head": {
171
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  "description": "Whether this unit is the first one to be executed.",
172
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  "type": "boolean"
@@ -183,6 +166,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
184
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  "type": "boolean"
185
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  },
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+ "status": {
170
+ "description": "Status of the unit.",
171
+ "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": "reduce"
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+ },
186
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  "mapFlowchartId": {
187
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  "description": "corresponding map unit flowchart ID",
188
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  "type": "string"
package/dist/js/schema/workflow/unit/subworkflow.json CHANGED
@@ -9,8 +9,7 @@
9
9
  "name",
10
10
  "postProcessors",
11
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  "preProcessors",
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- "results",
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- "type"
12
+ "results"
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  ],
15
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  "properties": {
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  "_id": {
@@ -125,17 +124,6 @@
125
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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": {
@@ -160,11 +148,6 @@
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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": "subworkflow"
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- },
168
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  "head": {
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  "description": "Whether this unit is the first one to be executed.",
170
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  "type": "boolean"
@@ -180,6 +163,20 @@
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  "enableRender": {
181
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
182
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  "type": "boolean"
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+ },
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+ "status": {
168
+ "description": "Status of the unit.",
169
+ "type": "string",
170
+ "enum": [
171
+ "idle",
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+ "active",
173
+ "warning",
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+ "error",
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+ "finished"
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+ ]
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+ },
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+ "type": {
179
+ "const": "subworkflow"
183
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  }
184
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  }
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  }
package/dist/js/schema/workflow/unit.json CHANGED
@@ -16,7 +16,6 @@
16
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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": {
@@ -132,17 +131,6 @@
132
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  "type": "string"
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  }
134
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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",
148
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  "items": {
@@ -167,11 +155,6 @@
167
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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.",
177
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  "type": "boolean"
@@ -188,6 +171,20 @@
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  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
189
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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": "map"
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+ },
191
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  "workflowId": {
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  "description": "Id of workflow to run inside map",
193
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  "type": "string"
@@ -247,8 +244,7 @@
247
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  "name",
248
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  "postProcessors",
249
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  "preProcessors",
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- "results",
251
- "type"
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+ "results"
252
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  ],
253
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  "properties": {
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  "_id": {
@@ -363,17 +359,6 @@
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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",
372
- "warning",
373
- "error",
374
- "finished"
375
- ]
376
- },
377
362
  "statusTrack": {
378
363
  "type": "array",
379
364
  "items": {
@@ -398,11 +383,6 @@
398
383
  "isDraft": {
399
384
  "type": "boolean"
400
385
  },
401
- "type": {
402
- "description": "type of the unit",
403
- "type": "string",
404
- "const": "reduce"
405
- },
406
386
  "head": {
407
387
  "description": "Whether this unit is the first one to be executed.",
408
388
  "type": "boolean"
@@ -419,6 +399,20 @@
419
399
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
420
400
  "type": "boolean"
421
401
  },
402
+ "status": {
403
+ "description": "Status of the unit.",
404
+ "type": "string",
405
+ "enum": [
406
+ "idle",
407
+ "active",
408
+ "warning",
409
+ "error",
410
+ "finished"
411
+ ]
412
+ },
413
+ "type": {
414
+ "const": "reduce"
415
+ },
422
416
  "mapFlowchartId": {
423
417
  "description": "corresponding map unit flowchart ID",
424
418
  "type": "string"
@@ -459,8 +453,7 @@
459
453
  "name",
460
454
  "postProcessors",
461
455
  "preProcessors",
462
- "results",
463
- "type"
456
+ "results"
464
457
  ],
465
458
  "properties": {
466
459
  "_id": {
@@ -575,17 +568,6 @@
575
568
  "type": "string"
576
569
  }
577
570
  },
578
- "status": {
579
- "type": "string",
580
- "description": "Status of the unit.",
581
- "enum": [
582
- "idle",
583
- "active",
584
- "warning",
585
- "error",
586
- "finished"
587
- ]
588
- },
589
571
  "statusTrack": {
590
572
  "type": "array",
591
573
  "items": {
@@ -610,11 +592,6 @@
610
592
  "isDraft": {
611
593
  "type": "boolean"
612
594
  },
613
- "type": {
614
- "description": "type of the unit",
615
- "type": "string",
616
- "const": "subworkflow"
617
- },
618
595
  "head": {
619
596
  "description": "Whether this unit is the first one to be executed.",
620
597
  "type": "boolean"
@@ -630,6 +607,20 @@
630
607
  "enableRender": {
631
608
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
632
609
  "type": "boolean"
610
+ },
611
+ "status": {
612
+ "description": "Status of the unit.",
613
+ "type": "string",
614
+ "enum": [
615
+ "idle",
616
+ "active",
617
+ "warning",
618
+ "error",
619
+ "finished"
620
+ ]
621
+ },
622
+ "type": {
623
+ "const": "subworkflow"
633
624
  }
634
625
  }
635
626
  },
@@ -644,8 +635,7 @@
644
635
  "postProcessors",
645
636
  "preProcessors",
646
637
  "reason",
647
- "results",
648
- "type"
638
+ "results"
649
639
  ],
650
640
  "properties": {
651
641
  "_id": {
@@ -760,17 +750,6 @@
760
750
  "type": "string"
761
751
  }
762
752
  },
763
- "status": {
764
- "type": "string",
765
- "description": "Status of the unit.",
766
- "enum": [
767
- "idle",
768
- "active",
769
- "warning",
770
- "error",
771
- "finished"
772
- ]
773
- },
774
753
  "statusTrack": {
775
754
  "type": "array",
776
755
  "items": {
@@ -795,11 +774,6 @@
795
774
  "isDraft": {
796
775
  "type": "boolean"
797
776
  },
798
- "type": {
799
- "description": "type of the unit",
800
- "type": "string",
801
- "const": "error"
802
- },
803
777
  "head": {
804
778
  "description": "Whether this unit is the first one to be executed.",
805
779
  "type": "boolean"
@@ -816,6 +790,20 @@
816
790
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
817
791
  "type": "boolean"
818
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
+ "type": {
805
+ "const": "error"
806
+ },
819
807
  "reason": {
820
808
  "type": "string",
821
809
  "description": "JSON string with validation/hydration details: { error, json, schema }"