@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
@@ -65,47 +65,6 @@
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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",
@@ -63,47 +63,6 @@
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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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@@ -77,47 +77,6 @@
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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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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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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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- "key",
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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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- "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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- },
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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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  "schemaVersion": {
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  "description": "entity's schema version. Used to distinct between different schemas.",
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@@ -59,47 +59,6 @@
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  "systemName": {
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- "consistencyChecks": {
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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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- "properties": {
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- },
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- "name": {
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- "default",
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- "atomsTooClose",
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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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- "error"
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- "message": {
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- "consistencyChecks": {
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- "title": "consistency check",
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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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- "properties": {
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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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- "name": {
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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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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- "properties": {
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- "description": "Name of the consistency check that is performed, which is listed in an enum."
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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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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- "properties": {
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- "name": {
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- "atomsTooClose",
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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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- "warning",
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- "error"
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- "description": "Severity level of the problem, which is used in UI to differentiate."
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- "message": {
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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",
@@ -3,6 +3,9 @@
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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "Material entity reference schema",
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  "cls": {
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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "Parent job entity reference schema",
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  "properties": {
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  "title": "Project entity reference schema",
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6
9
  "properties": {
7
10
  "cls": {
8
11
  "description": "Project class",
@@ -16,11 +16,7 @@
16
16
  "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
17
17
  },
18
18
  "name": {
19
- "enum": [
20
- "default",
21
- "atomsTooClose",
22
- "atomsOverlap"
23
- ],
19
+ "type": "string",
24
20
  "description": "Name of the consistency check that is performed, which is listed in an enum."
25
21
  },
26
22
  "severity": {
@@ -3,6 +3,9 @@
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
4
  "title": "Creator entity reference schema",
5
5
  "type": "object",
6
+ "required": [
7
+ "_id"
8
+ ],
6
9
  "properties": {
7
10
  "cls": {
8
11
  "description": "Creator class",
@@ -8,6 +8,9 @@
8
8
  "$schema": "http://json-schema.org/draft-07/schema#",
9
9
  "title": "entity reference schema",
10
10
  "type": "object",
11
+ "required": [
12
+ "_id"
13
+ ],
11
14
  "properties": {
12
15
  "_id": {
13
16
  "description": "entity identity",
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "system/description",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "extended base entity schema",
4
+ "title": "Description schema",
5
5
  "type": "object",
6
6
  "properties": {
7
7
  "description": {
@@ -3,6 +3,9 @@
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
4
  "title": "entity reference schema",
5
5
  "type": "object",
6
+ "required": [
7
+ "_id"
8
+ ],
6
9
  "properties": {
7
10
  "_id": {
8
11
  "description": "entity identity",
@@ -0,0 +1,46 @@
1
+ {
2
+ "$id": "system/has-consistency-check",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Has consistency check schema",
5
+ "type": "object",
6
+ "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.",
7
+ "properties": {
8
+ "consistencyChecks": {
9
+ "type": "array",
10
+ "items": {
11
+ "$schema": "http://json-schema.org/draft-07/schema#",
12
+ "title": "consistency check",
13
+ "type": "object",
14
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
15
+ "required": [
16
+ "key",
17
+ "name",
18
+ "severity",
19
+ "message"
20
+ ],
21
+ "properties": {
22
+ "key": {
23
+ "type": "string",
24
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
25
+ },
26
+ "name": {
27
+ "type": "string",
28
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
29
+ },
30
+ "severity": {
31
+ "enum": [
32
+ "info",
33
+ "warning",
34
+ "error"
35
+ ],
36
+ "description": "Severity level of the problem, which is used in UI to differentiate."
37
+ },
38
+ "message": {
39
+ "type": "string",
40
+ "description": "Message generated by the consistency check describing the problem."
41
+ }
42
+ }
43
+ }
44
+ }
45
+ }
46
+ }
@@ -10,6 +10,9 @@
10
10
  "$schema": "http://json-schema.org/draft-07/schema#",
11
11
  "title": "entity reference schema",
12
12
  "type": "object",
13
+ "required": [
14
+ "_id"
15
+ ],
13
16
  "properties": {
14
17
  "_id": {
15
18
  "description": "entity identity",
@@ -16,6 +16,9 @@
16
16
  "$schema": "http://json-schema.org/draft-07/schema#",
17
17
  "title": "entity reference schema",
18
18
  "type": "object",
19
+ "required": [
20
+ "_id"
21
+ ],
19
22
  "properties": {
20
23
  "_id": {
21
24
  "description": "entity identity",
@@ -36,6 +39,9 @@
36
39
  "$schema": "http://json-schema.org/draft-07/schema#",
37
40
  "title": "entity reference schema",
38
41
  "type": "object",
42
+ "required": [
43
+ "_id"
44
+ ],
39
45
  "properties": {
40
46
  "_id": {
41
47
  "description": "entity identity",
@@ -3,6 +3,9 @@
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
4
  "title": "Entity owner reference schema",
5
5
  "type": "object",
6
+ "required": [
7
+ "_id"
8
+ ],
6
9
  "properties": {
7
10
  "cls": {
8
11
  "description": "Entity owner class",
@@ -41,47 +41,6 @@
41
41
  "systemName": {
42
42
  "type": "string"
43
43
  },
44
- "consistencyChecks": {
45
- "type": "array",
46
- "items": {
47
- "$schema": "http://json-schema.org/draft-07/schema#",
48
- "title": "consistency check",
49
- "type": "object",
50
- "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.",
51
- "required": [
52
- "key",
53
- "name",
54
- "severity",
55
- "message"
56
- ],
57
- "properties": {
58
- "key": {
59
- "type": "string",
60
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
61
- },
62
- "name": {
63
- "enum": [
64
- "default",
65
- "atomsTooClose",
66
- "atomsOverlap"
67
- ],
68
- "description": "Name of the consistency check that is performed, which is listed in an enum."
69
- },
70
- "severity": {
71
- "enum": [
72
- "info",
73
- "warning",
74
- "error"
75
- ],
76
- "description": "Severity level of the problem, which is used in UI to differentiate."
77
- },
78
- "message": {
79
- "type": "string",
80
- "description": "Message generated by the consistency check describing the problem."
81
- }
82
- }
83
- }
84
- },
85
44
  "schemaVersion": {
86
45
  "description": "entity's schema version. Used to distinct between different schemas.",
87
46
  "type": "string",