@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/software_directory/ml/unit/execution/initialize.json CHANGED
@@ -76,47 +76,6 @@
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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",
@@ -167,47 +126,6 @@
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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",
@@ -390,47 +308,6 @@
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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",
@@ -615,47 +492,6 @@
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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/software_directory/ml/unit/execution/score.json CHANGED
@@ -62,47 +62,6 @@
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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",
@@ -153,47 +112,6 @@
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  "systemName": {
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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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- ],
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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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@@ -376,47 +294,6 @@
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  "systemName": {
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- "consistencyChecks": {
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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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- "name",
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- "severity",
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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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@@ -601,47 +478,6 @@
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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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- "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/software_directory/ml/unit/execution/train.json CHANGED
@@ -85,47 +85,6 @@
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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",
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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'"
105
- },
106
- "name": {
107
- "enum": [
108
- "default",
109
- "atomsTooClose",
110
- "atomsOverlap"
111
- ],
112
- "description": "Name of the consistency check that is performed, which is listed in an enum."
113
- },
114
- "severity": {
115
- "enum": [
116
- "info",
117
- "warning",
118
- "error"
119
- ],
120
- "description": "Severity level of the problem, which is used in UI to differentiate."
121
- },
122
- "message": {
123
- "type": "string",
124
- "description": "Message generated by the consistency check describing the problem."
125
- }
126
- }
127
- }
128
- },
129
88
  "schemaVersion": {
130
89
  "description": "entity's schema version. Used to distinct between different schemas.",
131
90
  "type": "string",
@@ -176,47 +135,6 @@
176
135
  "systemName": {
177
136
  "type": "string"
178
137
  },
179
- "consistencyChecks": {
180
- "type": "array",
181
- "items": {
182
- "$schema": "http://json-schema.org/draft-07/schema#",
183
- "title": "consistency check",
184
- "type": "object",
185
- "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.",
186
- "required": [
187
- "key",
188
- "name",
189
- "severity",
190
- "message"
191
- ],
192
- "properties": {
193
- "key": {
194
- "type": "string",
195
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
196
- },
197
- "name": {
198
- "enum": [
199
- "default",
200
- "atomsTooClose",
201
- "atomsOverlap"
202
- ],
203
- "description": "Name of the consistency check that is performed, which is listed in an enum."
204
- },
205
- "severity": {
206
- "enum": [
207
- "info",
208
- "warning",
209
- "error"
210
- ],
211
- "description": "Severity level of the problem, which is used in UI to differentiate."
212
- },
213
- "message": {
214
- "type": "string",
215
- "description": "Message generated by the consistency check describing the problem."
216
- }
217
- }
218
- }
219
- },
220
138
  "schemaVersion": {
221
139
  "description": "entity's schema version. Used to distinct between different schemas.",
222
140
  "type": "string",
@@ -399,47 +317,6 @@
399
317
  "systemName": {
400
318
  "type": "string"
401
319
  },
402
- "consistencyChecks": {
403
- "type": "array",
404
- "items": {
405
- "$schema": "http://json-schema.org/draft-07/schema#",
406
- "title": "consistency check",
407
- "type": "object",
408
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
409
- "required": [
410
- "key",
411
- "name",
412
- "severity",
413
- "message"
414
- ],
415
- "properties": {
416
- "key": {
417
- "type": "string",
418
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
419
- },
420
- "name": {
421
- "enum": [
422
- "default",
423
- "atomsTooClose",
424
- "atomsOverlap"
425
- ],
426
- "description": "Name of the consistency check that is performed, which is listed in an enum."
427
- },
428
- "severity": {
429
- "enum": [
430
- "info",
431
- "warning",
432
- "error"
433
- ],
434
- "description": "Severity level of the problem, which is used in UI to differentiate."
435
- },
436
- "message": {
437
- "type": "string",
438
- "description": "Message generated by the consistency check describing the problem."
439
- }
440
- }
441
- }
442
- },
443
320
  "schemaVersion": {
444
321
  "description": "entity's schema version. Used to distinct between different schemas.",
445
322
  "type": "string",
@@ -624,47 +501,6 @@
624
501
  "systemName": {
625
502
  "type": "string"
626
503
  },
627
- "consistencyChecks": {
628
- "type": "array",
629
- "items": {
630
- "$schema": "http://json-schema.org/draft-07/schema#",
631
- "title": "consistency check",
632
- "type": "object",
633
- "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.",
634
- "required": [
635
- "key",
636
- "name",
637
- "severity",
638
- "message"
639
- ],
640
- "properties": {
641
- "key": {
642
- "type": "string",
643
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
644
- },
645
- "name": {
646
- "enum": [
647
- "default",
648
- "atomsTooClose",
649
- "atomsOverlap"
650
- ],
651
- "description": "Name of the consistency check that is performed, which is listed in an enum."
652
- },
653
- "severity": {
654
- "enum": [
655
- "info",
656
- "warning",
657
- "error"
658
- ],
659
- "description": "Severity level of the problem, which is used in UI to differentiate."
660
- },
661
- "message": {
662
- "type": "string",
663
- "description": "Message generated by the consistency check describing the problem."
664
- }
665
- }
666
- }
667
- },
668
504
  "schemaVersion": {
669
505
  "description": "entity's schema version. Used to distinct between different schemas.",
670
506
  "type": "string",