@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/subworkflow/unit.json CHANGED
@@ -217,47 +217,6 @@
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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",
@@ -513,47 +472,6 @@
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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",
@@ -827,47 +745,6 @@
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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",
@@ -1103,47 +980,6 @@
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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",
@@ -1364,47 +1200,6 @@
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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",
@@ -1455,47 +1250,6 @@
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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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- "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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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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@@ -1678,47 +1432,6 @@
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  "systemName": {
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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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- "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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@@ -1906,47 +1619,6 @@
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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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- "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",
@@ -2216,47 +1888,6 @@
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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": {
2222
- "$schema": "http://json-schema.org/draft-07/schema#",
2223
- "title": "consistency check",
2224
- "type": "object",
2225
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
2226
- "required": [
2227
- "key",
2228
- "name",
2229
- "severity",
2230
- "message"
2231
- ],
2232
- "properties": {
2233
- "key": {
2234
- "type": "string",
2235
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2236
- },
2237
- "name": {
2238
- "enum": [
2239
- "default",
2240
- "atomsTooClose",
2241
- "atomsOverlap"
2242
- ],
2243
- "description": "Name of the consistency check that is performed, which is listed in an enum."
2244
- },
2245
- "severity": {
2246
- "enum": [
2247
- "info",
2248
- "warning",
2249
- "error"
2250
- ],
2251
- "description": "Severity level of the problem, which is used in UI to differentiate."
2252
- },
2253
- "message": {
2254
- "type": "string",
2255
- "description": "Message generated by the consistency check describing the problem."
2256
- }
2257
- }
2258
- }
2259
- },
2260
1891
  "schemaVersion": {
2261
1892
  "description": "entity's schema version. Used to distinct between different schemas.",
2262
1893
  "type": "string",
@@ -2499,47 +2130,6 @@
2499
2130
  "systemName": {
2500
2131
  "type": "string"
2501
2132
  },
2502
- "consistencyChecks": {
2503
- "type": "array",
2504
- "items": {
2505
- "$schema": "http://json-schema.org/draft-07/schema#",
2506
- "title": "consistency check",
2507
- "type": "object",
2508
- "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.",
2509
- "required": [
2510
- "key",
2511
- "name",
2512
- "severity",
2513
- "message"
2514
- ],
2515
- "properties": {
2516
- "key": {
2517
- "type": "string",
2518
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
2519
- },
2520
- "name": {
2521
- "enum": [
2522
- "default",
2523
- "atomsTooClose",
2524
- "atomsOverlap"
2525
- ],
2526
- "description": "Name of the consistency check that is performed, which is listed in an enum."
2527
- },
2528
- "severity": {
2529
- "enum": [
2530
- "info",
2531
- "warning",
2532
- "error"
2533
- ],
2534
- "description": "Severity level of the problem, which is used in UI to differentiate."
2535
- },
2536
- "message": {
2537
- "type": "string",
2538
- "description": "Message generated by the consistency check describing the problem."
2539
- }
2540
- }
2541
- }
2542
- },
2543
2133
  "schemaVersion": {
2544
2134
  "description": "entity's schema version. Used to distinct between different schemas.",
2545
2135
  "type": "string",