@mat3ra/esse 2024.12.19-1 → 2025.4.3-0

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Files changed (107) hide show
  1. package/.pre-commit-config.yaml +3 -2
  2. package/dist/js/schema/core/primitive/integer_positive_single_digit.json +8 -0
  3. package/dist/js/schema/core/reference/modeling/exabyte.json +3 -0
  4. package/dist/js/schema/core/reference/modeling.json +3 -0
  5. package/dist/js/schema/core/reference.json +3 -0
  6. package/dist/js/schema/definitions/constants.json +52 -0
  7. package/dist/js/schema/definitions/units.json +41 -5
  8. package/dist/js/schema/element.json +4 -5
  9. package/dist/js/schema/in_memory_entity/base.json +0 -41
  10. package/dist/js/schema/in_memory_entity/defaultable.json +0 -41
  11. package/dist/js/schema/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json +74 -0
  12. package/dist/js/schema/in_memory_entity/named.json +0 -41
  13. package/dist/js/schema/in_memory_entity/named_defaultable.json +0 -41
  14. package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +0 -41
  15. package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +0 -41
  16. package/dist/js/schema/job/base.json +9 -41
  17. package/dist/js/schema/job.json +9 -1025
  18. package/dist/js/schema/material/consistency_check.json +40 -0
  19. package/dist/js/schema/material.json +52 -82
  20. package/dist/js/schema/project.json +0 -41
  21. package/dist/js/schema/properties_directory/elemental/atomic_radius.json +4 -5
  22. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +4 -5
  23. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +2 -10
  24. package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +2 -10
  25. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json +4 -5
  26. package/dist/js/schema/properties_directory/structural/basis/atomic_label.json +19 -0
  27. package/dist/js/schema/properties_directory/structural/basis.json +19 -50
  28. package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json +12 -6
  29. package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +4 -5
  30. package/dist/js/schema/properties_directory/structural/lattice/type_enum.json +3 -2
  31. package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json +3 -2
  32. package/dist/js/schema/properties_directory/structural/lattice.json +16 -16
  33. package/dist/js/schema/property/base.json +0 -41
  34. package/dist/js/schema/property/meta.json +0 -41
  35. package/dist/js/schema/property/raw.json +0 -41
  36. package/dist/js/schema/software/application.json +0 -41
  37. package/dist/js/schema/software/executable.json +0 -41
  38. package/dist/js/schema/software/flavor.json +0 -41
  39. package/dist/js/schema/software/template.json +0 -41
  40. package/dist/js/schema/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -164
  41. package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +0 -164
  42. package/dist/js/schema/software_directory/ml/unit/execution/score.json +0 -164
  43. package/dist/js/schema/software_directory/ml/unit/execution/train.json +0 -164
  44. package/dist/js/schema/software_directory/ml/unit/execution.json +0 -656
  45. package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -41
  46. package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -41
  47. package/dist/js/schema/software_directory/ml/unit/processing/data_transformation.json +0 -41
  48. package/dist/js/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -41
  49. package/dist/js/schema/software_directory/ml/unit/processing/feature_selection.json +0 -41
  50. package/dist/js/schema/software_directory/ml/unit/processing.json +0 -82
  51. package/dist/js/schema/software_directory/modeling/deepmd.json +0 -41
  52. package/dist/js/schema/software_directory/modeling/nwchem.json +0 -41
  53. package/dist/js/schema/software_directory/modeling/unit/execution.json +0 -164
  54. package/dist/js/schema/software_directory/modeling/vasp.json +0 -41
  55. package/dist/js/schema/software_directory/scripting/jupyter_lab.json +0 -41
  56. package/dist/js/schema/software_directory/scripting/python.json +0 -41
  57. package/dist/js/schema/software_directory/scripting/shell.json +0 -41
  58. package/dist/js/schema/software_directory/scripting/unit/execution.json +0 -164
  59. package/dist/js/schema/system/_material.json +3 -0
  60. package/dist/js/schema/system/_parent_job.json +3 -0
  61. package/dist/js/schema/system/_project.json +3 -0
  62. package/dist/js/schema/system/consistency_check.json +1 -5
  63. package/dist/js/schema/system/creator.json +3 -0
  64. package/dist/js/schema/system/creator_account.json +3 -0
  65. package/dist/js/schema/system/description.json +1 -1
  66. package/dist/js/schema/system/entity_reference.json +3 -0
  67. package/dist/js/schema/system/has_consistency_check.json +46 -0
  68. package/dist/js/schema/system/in_set.json +3 -0
  69. package/dist/js/schema/system/job_extended.json +6 -0
  70. package/dist/js/schema/system/owner.json +3 -0
  71. package/dist/js/schema/workflow/base.json +0 -41
  72. package/dist/js/schema/workflow/subworkflow/unit.json +0 -410
  73. package/dist/js/schema/workflow/subworkflow.json +0 -451
  74. package/dist/js/schema/workflow/unit/assertion.json +0 -41
  75. package/dist/js/schema/workflow/unit/assignment.json +0 -41
  76. package/dist/js/schema/workflow/unit/base.json +0 -41
  77. package/dist/js/schema/workflow/unit/condition.json +0 -41
  78. package/dist/js/schema/workflow/unit/execution.json +0 -164
  79. package/dist/js/schema/workflow/unit/io.json +0 -41
  80. package/dist/js/schema/workflow/unit/map.json +0 -41
  81. package/dist/js/schema/workflow/unit/processing.json +0 -41
  82. package/dist/js/schema/workflow/unit/reduce.json +0 -41
  83. package/dist/js/schema/workflow/unit/subworkflow.json +0 -41
  84. package/dist/js/schema/workflow/unit.json +0 -492
  85. package/dist/js/schema/workflow.json +0 -984
  86. package/dist/js/schemas.json +1 -1
  87. package/dist/js/types.d.ts +221 -3125
  88. package/package.json +3 -3
  89. package/schema/core/primitive/integer_positive_single_digit.json +8 -0
  90. package/schema/definitions/constants.json +52 -0
  91. package/schema/definitions/units.json +41 -5
  92. package/schema/in_memory_entity/base.json +0 -6
  93. package/schema/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json +13 -0
  94. package/schema/material/consistency_check.json +22 -0
  95. package/schema/material.json +6 -0
  96. package/schema/properties_directory/non-scalar/band_structure.json +1 -1
  97. package/schema/properties_directory/non-scalar/phonon_dispersions.json +1 -1
  98. package/schema/properties_directory/structural/basis/atomic_label.json +15 -0
  99. package/schema/properties_directory/structural/basis.json +12 -20
  100. package/schema/properties_directory/structural/lattice/lattice_bravais.json +7 -10
  101. package/schema/properties_directory/structural/lattice/type_enum.json +3 -2
  102. package/schema/properties_directory/structural/lattice/type_extended_enum.json +3 -2
  103. package/schema/properties_directory/structural/lattice.json +1 -8
  104. package/schema/system/consistency_check.json +1 -5
  105. package/schema/system/description.json +1 -1
  106. package/schema/system/entity_reference.json +2 -1
  107. package/schema/system/has_consistency_check.json +16 -0
package/dist/js/schema/workflow/unit/base.json CHANGED
@@ -61,47 +61,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
package/dist/js/schema/workflow/unit/condition.json CHANGED
@@ -112,47 +112,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
package/dist/js/schema/workflow/unit/execution.json CHANGED
@@ -59,47 +59,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
@@ -150,47 +109,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
@@ -373,47 +291,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
@@ -601,47 +478,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
package/dist/js/schema/workflow/unit/io.json CHANGED
@@ -212,47 +212,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
package/dist/js/schema/workflow/unit/map.json CHANGED
@@ -111,47 +111,6 @@
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  "systemName": {
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  "type": "string"
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  },
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
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- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
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- },
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- "name": {
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- "enum": [
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- "default",
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- "atomsTooClose",
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- "atomsOverlap"
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- ],
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- },
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- "severity": {
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- "enum": [
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- "info",
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- "warning",
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- "error"
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- ],
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- },
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- "message": {
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- "type": "string",
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- "description": "Message generated by the consistency check describing the problem."
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- }
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- }
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- }
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- },
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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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  "type": "string",
package/dist/js/schema/workflow/unit/processing.json CHANGED
@@ -78,47 +78,6 @@
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  "systemName": {
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  "type": "string"
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- "consistencyChecks": {
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "consistency check",
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- "type": "object",
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- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
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- "required": [
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- "key",
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- "name",
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- "severity",
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- "message"
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- ],
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- "properties": {
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- "key": {
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- "type": "string",
97
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
98
- },
99
- "name": {
100
- "enum": [
101
- "default",
102
- "atomsTooClose",
103
- "atomsOverlap"
104
- ],
105
- "description": "Name of the consistency check that is performed, which is listed in an enum."
106
- },
107
- "severity": {
108
- "enum": [
109
- "info",
110
- "warning",
111
- "error"
112
- ],
113
- "description": "Severity level of the problem, which is used in UI to differentiate."
114
- },
115
- "message": {
116
- "type": "string",
117
- "description": "Message generated by the consistency check describing the problem."
118
- }
119
- }
120
- }
121
- },
122
81
  "schemaVersion": {
123
82
  "description": "entity's schema version. Used to distinct between different schemas.",
124
83
  "type": "string",
package/dist/js/schema/workflow/unit/reduce.json CHANGED
@@ -94,47 +94,6 @@
94
94
  "systemName": {
95
95
  "type": "string"
96
96
  },
97
- "consistencyChecks": {
98
- "type": "array",
99
- "items": {
100
- "$schema": "http://json-schema.org/draft-07/schema#",
101
- "title": "consistency check",
102
- "type": "object",
103
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
104
- "required": [
105
- "key",
106
- "name",
107
- "severity",
108
- "message"
109
- ],
110
- "properties": {
111
- "key": {
112
- "type": "string",
113
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
114
- },
115
- "name": {
116
- "enum": [
117
- "default",
118
- "atomsTooClose",
119
- "atomsOverlap"
120
- ],
121
- "description": "Name of the consistency check that is performed, which is listed in an enum."
122
- },
123
- "severity": {
124
- "enum": [
125
- "info",
126
- "warning",
127
- "error"
128
- ],
129
- "description": "Severity level of the problem, which is used in UI to differentiate."
130
- },
131
- "message": {
132
- "type": "string",
133
- "description": "Message generated by the consistency check describing the problem."
134
- }
135
- }
136
- }
137
- },
138
97
  "schemaVersion": {
139
98
  "description": "entity's schema version. Used to distinct between different schemas.",
140
99
  "type": "string",
package/dist/js/schema/workflow/unit/subworkflow.json CHANGED
@@ -64,47 +64,6 @@
64
64
  "systemName": {
65
65
  "type": "string"
66
66
  },
67
- "consistencyChecks": {
68
- "type": "array",
69
- "items": {
70
- "$schema": "http://json-schema.org/draft-07/schema#",
71
- "title": "consistency check",
72
- "type": "object",
73
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
74
- "required": [
75
- "key",
76
- "name",
77
- "severity",
78
- "message"
79
- ],
80
- "properties": {
81
- "key": {
82
- "type": "string",
83
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
84
- },
85
- "name": {
86
- "enum": [
87
- "default",
88
- "atomsTooClose",
89
- "atomsOverlap"
90
- ],
91
- "description": "Name of the consistency check that is performed, which is listed in an enum."
92
- },
93
- "severity": {
94
- "enum": [
95
- "info",
96
- "warning",
97
- "error"
98
- ],
99
- "description": "Severity level of the problem, which is used in UI to differentiate."
100
- },
101
- "message": {
102
- "type": "string",
103
- "description": "Message generated by the consistency check describing the problem."
104
- }
105
- }
106
- }
107
- },
108
67
  "schemaVersion": {
109
68
  "description": "entity's schema version. Used to distinct between different schemas.",
110
69
  "type": "string",