@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/properties_directory/non_scalar/workflow.json CHANGED
@@ -466,8 +466,7 @@
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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": {
@@ -582,17 +581,6 @@
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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": {
@@ -617,11 +605,6 @@
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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"
@@ -638,6 +621,20 @@
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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",
@@ -770,8 +767,7 @@
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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": {
@@ -886,17 +882,6 @@
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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": {
@@ -921,11 +906,6 @@
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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"
@@ -942,6 +922,20 @@
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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",
@@ -998,8 +992,7 @@
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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": {
@@ -1114,17 +1107,6 @@
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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": {
@@ -1149,11 +1131,6 @@
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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"
@@ -1170,6 +1147,20 @@
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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"
@@ -1311,17 +1302,6 @@
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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": {
@@ -1346,11 +1326,6 @@
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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"
@@ -1367,6 +1342,20 @@
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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",
@@ -3347,7 +3336,6 @@
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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": {
@@ -3463,17 +3451,6 @@
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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": {
@@ -3498,11 +3475,6 @@
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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"
@@ -3519,9 +3491,23 @@
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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",
@@ -3576,8 +3562,7 @@
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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": {
@@ -3692,17 +3677,6 @@
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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": {
@@ -3727,11 +3701,6 @@
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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"
@@ -3748,6 +3717,20 @@
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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 }"
@@ -4182,7 +4165,6 @@
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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": {
@@ -4298,17 +4280,6 @@
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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": {
@@ -4333,11 +4304,6 @@
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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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4309
  "type": "boolean"
@@ -4354,6 +4320,20 @@
4354
4320
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4355
4321
  "type": "boolean"
4356
4322
  },
4323
+ "status": {
4324
+ "description": "Status of the unit.",
4325
+ "type": "string",
4326
+ "enum": [
4327
+ "idle",
4328
+ "active",
4329
+ "warning",
4330
+ "error",
4331
+ "finished"
4332
+ ]
4333
+ },
4334
+ "type": {
4335
+ "const": "map"
4336
+ },
4357
4337
  "workflowId": {
4358
4338
  "description": "Id of workflow to run inside map",
4359
4339
  "type": "string"
@@ -4413,8 +4393,7 @@
4413
4393
  "name",
4414
4394
  "postProcessors",
4415
4395
  "preProcessors",
4416
- "results",
4417
- "type"
4396
+ "results"
4418
4397
  ],
4419
4398
  "properties": {
4420
4399
  "_id": {
@@ -4529,17 +4508,6 @@
4529
4508
  "type": "string"
4530
4509
  }
4531
4510
  },
4532
- "status": {
4533
- "type": "string",
4534
- "description": "Status of the unit.",
4535
- "enum": [
4536
- "idle",
4537
- "active",
4538
- "warning",
4539
- "error",
4540
- "finished"
4541
- ]
4542
- },
4543
4511
  "statusTrack": {
4544
4512
  "type": "array",
4545
4513
  "items": {
@@ -4564,11 +4532,6 @@
4564
4532
  "isDraft": {
4565
4533
  "type": "boolean"
4566
4534
  },
4567
- "type": {
4568
- "description": "type of the unit",
4569
- "type": "string",
4570
- "const": "reduce"
4571
- },
4572
4535
  "head": {
4573
4536
  "description": "Whether this unit is the first one to be executed.",
4574
4537
  "type": "boolean"
@@ -4585,6 +4548,20 @@
4585
4548
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4586
4549
  "type": "boolean"
4587
4550
  },
4551
+ "status": {
4552
+ "description": "Status of the unit.",
4553
+ "type": "string",
4554
+ "enum": [
4555
+ "idle",
4556
+ "active",
4557
+ "warning",
4558
+ "error",
4559
+ "finished"
4560
+ ]
4561
+ },
4562
+ "type": {
4563
+ "const": "reduce"
4564
+ },
4588
4565
  "mapFlowchartId": {
4589
4566
  "description": "corresponding map unit flowchart ID",
4590
4567
  "type": "string"
@@ -4625,8 +4602,7 @@
4625
4602
  "name",
4626
4603
  "postProcessors",
4627
4604
  "preProcessors",
4628
- "results",
4629
- "type"
4605
+ "results"
4630
4606
  ],
4631
4607
  "properties": {
4632
4608
  "_id": {
@@ -4741,17 +4717,6 @@
4741
4717
  "type": "string"
4742
4718
  }
4743
4719
  },
4744
- "status": {
4745
- "type": "string",
4746
- "description": "Status of the unit.",
4747
- "enum": [
4748
- "idle",
4749
- "active",
4750
- "warning",
4751
- "error",
4752
- "finished"
4753
- ]
4754
- },
4755
4720
  "statusTrack": {
4756
4721
  "type": "array",
4757
4722
  "items": {
@@ -4776,11 +4741,6 @@
4776
4741
  "isDraft": {
4777
4742
  "type": "boolean"
4778
4743
  },
4779
- "type": {
4780
- "description": "type of the unit",
4781
- "type": "string",
4782
- "const": "subworkflow"
4783
- },
4784
4744
  "head": {
4785
4745
  "description": "Whether this unit is the first one to be executed.",
4786
4746
  "type": "boolean"
@@ -4796,6 +4756,20 @@
4796
4756
  "enableRender": {
4797
4757
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4798
4758
  "type": "boolean"
4759
+ },
4760
+ "status": {
4761
+ "description": "Status of the unit.",
4762
+ "type": "string",
4763
+ "enum": [
4764
+ "idle",
4765
+ "active",
4766
+ "warning",
4767
+ "error",
4768
+ "finished"
4769
+ ]
4770
+ },
4771
+ "type": {
4772
+ "const": "subworkflow"
4799
4773
  }
4800
4774
  }
4801
4775
  },
@@ -4810,8 +4784,7 @@
4810
4784
  "postProcessors",
4811
4785
  "preProcessors",
4812
4786
  "reason",
4813
- "results",
4814
- "type"
4787
+ "results"
4815
4788
  ],
4816
4789
  "properties": {
4817
4790
  "_id": {
@@ -4926,17 +4899,6 @@
4926
4899
  "type": "string"
4927
4900
  }
4928
4901
  },
4929
- "status": {
4930
- "type": "string",
4931
- "description": "Status of the unit.",
4932
- "enum": [
4933
- "idle",
4934
- "active",
4935
- "warning",
4936
- "error",
4937
- "finished"
4938
- ]
4939
- },
4940
4902
  "statusTrack": {
4941
4903
  "type": "array",
4942
4904
  "items": {
@@ -4961,11 +4923,6 @@
4961
4923
  "isDraft": {
4962
4924
  "type": "boolean"
4963
4925
  },
4964
- "type": {
4965
- "description": "type of the unit",
4966
- "type": "string",
4967
- "const": "error"
4968
- },
4969
4926
  "head": {
4970
4927
  "description": "Whether this unit is the first one to be executed.",
4971
4928
  "type": "boolean"
@@ -4982,6 +4939,20 @@
4982
4939
  "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
4983
4940
  "type": "boolean"
4984
4941
  },
4942
+ "status": {
4943
+ "description": "Status of the unit.",
4944
+ "type": "string",
4945
+ "enum": [
4946
+ "idle",
4947
+ "active",
4948
+ "warning",
4949
+ "error",
4950
+ "finished"
4951
+ ]
4952
+ },
4953
+ "type": {
4954
+ "const": "error"
4955
+ },
4985
4956
  "reason": {
4986
4957
  "type": "string",
4987
4958
  "description": "JSON string with validation/hydration details: { error, json, schema }"
package/dist/js/schema/properties_directory/scalar/defect_formation_energy.json ADDED
@@ -0,0 +1,43 @@
1
+ {
2
+ "$id": "properties-directory/scalar/defect-formation-energy",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Defect formation energy property schema",
5
+ "type": "object",
6
+ "required": [
7
+ "name",
8
+ "units",
9
+ "value"
10
+ ],
11
+ "properties": {
12
+ "name": {
13
+ "enum": [
14
+ "defect_formation_energy"
15
+ ],
16
+ "type": "string"
17
+ },
18
+ "units": {
19
+ "oneOf": [
20
+ {
21
+ "enum": [
22
+ "kcal/mol",
23
+ "kJ/mol",
24
+ "eV",
25
+ "J/mol",
26
+ "hartree",
27
+ "cm-1",
28
+ "Ry",
29
+ "eV/atom"
30
+ ]
31
+ },
32
+ {
33
+ "enum": [
34
+ "eV/A^2"
35
+ ]
36
+ }
37
+ ]
38
+ },
39
+ "value": {
40
+ "type": "number"
41
+ }
42
+ }
43
+ }