mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.1.27.post0__py3-none-any.whl

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  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/properties.py +2 -2
  3. mat3ra/esse/data/schemas.py +1 -1
  4. mat3ra/esse/models/core/reference/__init__.py +1 -1
  5. mat3ra/esse/models/core/reference/modeling/__init__.py +1 -1
  6. mat3ra/esse/models/core/reference/modeling/exabyte.py +1 -1
  7. mat3ra/esse/models/element.py +4 -4
  8. mat3ra/esse/models/in_memory_entity/base.py +1 -34
  9. mat3ra/esse/models/in_memory_entity/defaultable.py +1 -34
  10. mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +61 -0
  11. mat3ra/esse/models/in_memory_entity/named.py +1 -34
  12. mat3ra/esse/models/in_memory_entity/named_defaultable.py +1 -34
  13. mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +1 -34
  14. mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +0 -33
  15. mat3ra/esse/models/job/__init__.py +3 -617
  16. mat3ra/esse/models/job/base.py +1 -33
  17. mat3ra/esse/models/material/__init__.py +14 -14
  18. mat3ra/esse/models/material/consistency_check.py +40 -0
  19. mat3ra/esse/models/project.py +0 -33
  20. mat3ra/esse/models/properties_directory/derived_properties.py +6 -6
  21. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
  22. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  23. mat3ra/esse/models/property/base/__init__.py +0 -32
  24. mat3ra/esse/models/property/meta/__init__.py +0 -32
  25. mat3ra/esse/models/property/raw/__init__.py +0 -32
  26. mat3ra/esse/models/software/application.py +1 -34
  27. mat3ra/esse/models/software/executable.py +0 -33
  28. mat3ra/esse/models/software/flavor.py +0 -33
  29. mat3ra/esse/models/software/template.py +0 -33
  30. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +3 -488
  31. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -92
  32. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -92
  33. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -92
  34. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -92
  35. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -52
  36. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -32
  37. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -32
  38. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -32
  39. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -32
  40. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -32
  41. mat3ra/esse/models/software_directory/modeling/deepmd.py +1 -33
  42. mat3ra/esse/models/software_directory/modeling/nwchem.py +1 -33
  43. mat3ra/esse/models/software_directory/modeling/unit/execution.py +0 -92
  44. mat3ra/esse/models/software_directory/modeling/vasp.py +1 -33
  45. mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +1 -33
  46. mat3ra/esse/models/software_directory/scripting/python.py +0 -32
  47. mat3ra/esse/models/software_directory/scripting/shell.py +1 -33
  48. mat3ra/esse/models/software_directory/scripting/unit/execution.py +0 -92
  49. mat3ra/esse/models/system/_material.py +1 -1
  50. mat3ra/esse/models/system/_parent_job.py +1 -1
  51. mat3ra/esse/models/system/_project.py +1 -1
  52. mat3ra/esse/models/system/consistency_check.py +1 -7
  53. mat3ra/esse/models/system/creator.py +1 -1
  54. mat3ra/esse/models/system/creator_account.py +1 -1
  55. mat3ra/esse/models/system/description.py +1 -1
  56. mat3ra/esse/models/system/entity_reference.py +1 -1
  57. mat3ra/esse/models/system/has_consistency_check.py +39 -0
  58. mat3ra/esse/models/system/in_set.py +1 -1
  59. mat3ra/esse/models/system/job_extended.py +1 -1
  60. mat3ra/esse/models/system/owner.py +1 -1
  61. mat3ra/esse/models/workflow/__init__.py +2 -596
  62. mat3ra/esse/models/workflow/base.py +0 -33
  63. mat3ra/esse/models/workflow/subworkflow/__init__.py +1 -284
  64. mat3ra/esse/models/workflow/subworkflow/unit.py +0 -212
  65. mat3ra/esse/models/workflow/unit/__init__.py +0 -252
  66. mat3ra/esse/models/workflow/unit/assertion.py +0 -32
  67. mat3ra/esse/models/workflow/unit/assignment.py +0 -32
  68. mat3ra/esse/models/workflow/unit/base.py +0 -32
  69. mat3ra/esse/models/workflow/unit/condition.py +0 -32
  70. mat3ra/esse/models/workflow/unit/execution.py +0 -92
  71. mat3ra/esse/models/workflow/unit/io/__init__.py +0 -32
  72. mat3ra/esse/models/workflow/unit/map.py +0 -32
  73. mat3ra/esse/models/workflow/unit/processing.py +0 -32
  74. mat3ra/esse/models/workflow/unit/reduce.py +0 -32
  75. mat3ra/esse/models/workflow/unit/subworkflow.py +0 -32
  76. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/METADATA +2 -2
  77. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/RECORD +80 -77
  78. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/WHEEL +1 -1
  79. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/LICENSE.md +0 -0
  80. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/top_level.txt +0 -0
@@ -21,37 +21,6 @@ class Type(Enum):
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  execution = "execution"
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- class Name(Enum):
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- default = "default"
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- atomsTooClose = "atomsTooClose"
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- atomsOverlap = "atomsOverlap"
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-
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- class Severity(Enum):
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- info = "info"
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- warning = "warning"
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- error = "error"
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-
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-
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- class ConsistencyCheck(BaseModel):
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- key: str
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- """
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- 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: Name
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- """
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- severity: Severity
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- """
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- Severity level of the problem, which is used in UI to differentiate.
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- """
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- message: str
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- """
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- Message generated by the consistency check describing the problem.
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- """
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-
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  class ApplicationSchemaBase(BaseModel):
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  model_config = ConfigDict(
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  extra="allow",
@@ -89,7 +58,6 @@ class ApplicationSchemaBase(BaseModel):
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  entity slug
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  """
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  systemName: Optional[str] = None
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- consistencyChecks: Optional[List[ConsistencyCheck]] = None
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  schemaVersion: Optional[str] = "2022.8.16"
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  """
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  entity's schema version. Used to distinct between different schemas.
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  """
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- class ConsistencyCheck11(BaseModel):
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- key: str
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- """
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- 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: Name
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- """
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- severity: Severity
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- """
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- Severity level of the problem, which is used in UI to differentiate.
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- """
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- message: str
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- """
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- Message generated by the consistency check describing the problem.
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- """
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-
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  class NameResultSchema(BaseModel):
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  name: str
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  """
@@ -152,7 +101,6 @@ class ExecutableSchema(BaseModel):
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  entity slug
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  """
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- consistencyChecks: Optional[List[ConsistencyCheck11]] = None
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  """
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@@ -191,25 +139,6 @@ class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
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  """
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- class ConsistencyCheck12(BaseModel):
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- key: str
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- """
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- 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: Name
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- """
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- severity: Severity
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- """
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- Severity level of the problem, which is used in UI to differentiate.
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- """
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- message: str
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- """
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- Message generated by the consistency check describing the problem.
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- """
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  class FlavorSchema(BaseModel):
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  """
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  entity slug
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  """
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- consistencyChecks: Optional[List[ConsistencyCheck12]] = None
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  """
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- class ConsistencyCheck13(BaseModel):
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- key: str
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- """
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- 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: Name
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- """
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- severity: Severity
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- """
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- Severity level of the problem, which is used in UI to differentiate.
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- """
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- message: str
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- """
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- Message generated by the consistency check describing the problem.
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- """
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- atomsTooClose = "atomsTooClose"
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- atomsOverlap = "atomsOverlap"
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- class Severity(Enum):
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- info = "info"
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- warning = "warning"
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- error = "error"
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- class ConsistencyCheck(BaseModel):
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- """
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- 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: Name
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- """
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- severity: Severity
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- """
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- """
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- 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: Name
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- """
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- """
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- severity: Severity
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- """
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- """
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- default = "default"
30
- atomsTooClose = "atomsTooClose"
31
- atomsOverlap = "atomsOverlap"
32
-
33
-
34
- class Severity(Enum):
35
- info = "info"
36
- warning = "warning"
37
- error = "error"
38
-
39
-
40
- class ConsistencyCheck(BaseModel):
41
- key: str
42
- """
43
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
44
- """
45
- name: Name
46
- """
47
- Name of the consistency check that is performed, which is listed in an enum.
48
- """
49
- severity: Severity
50
- """
51
- Severity level of the problem, which is used in UI to differentiate.
52
- """
53
- message: str
54
- """
55
- Message generated by the consistency check describing the problem.
56
- """
57
-
58
-
59
28
  class ApplicationSchemaBase(BaseModel):
60
29
  model_config = ConfigDict(
61
30
  extra="allow",
@@ -93,7 +62,6 @@ class ApplicationSchemaBase(BaseModel):
93
62
  entity slug
94
63
  """
95
64
  systemName: Optional[str] = None
96
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
97
65
  schemaVersion: Optional[str] = "2022.8.16"
98
66
  """
99
67
  entity's schema version. Used to distinct between different schemas.
@@ -108,25 +76,6 @@ class ApplicationSchemaBase(BaseModel):
108
76
  """
109
77
 
110
78
 
111
- class ConsistencyCheck116(BaseModel):
112
- key: str
113
- """
114
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
115
- """
116
- name: Name
117
- """
118
- Name of the consistency check that is performed, which is listed in an enum.
119
- """
120
- severity: Severity
121
- """
122
- Severity level of the problem, which is used in UI to differentiate.
123
- """
124
- message: str
125
- """
126
- Message generated by the consistency check describing the problem.
127
- """
128
-
129
-
130
79
  class NameResultSchema(BaseModel):
131
80
  name: str
132
81
  """
@@ -156,7 +105,6 @@ class ExecutableSchema(BaseModel):
156
105
  entity slug
157
106
  """
158
107
  systemName: Optional[str] = None
159
- consistencyChecks: Optional[List[ConsistencyCheck116]] = None
160
108
  schemaVersion: Optional[str] = "2022.8.16"
161
109
  """
162
110
  entity's schema version. Used to distinct between different schemas.
@@ -195,25 +143,6 @@ class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
195
143
  """
196
144
 
197
145
 
198
- class ConsistencyCheck117(BaseModel):
199
- key: str
200
- """
201
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
202
- """
203
- name: Name
204
- """
205
- Name of the consistency check that is performed, which is listed in an enum.
206
- """
207
- severity: Severity
208
- """
209
- Severity level of the problem, which is used in UI to differentiate.
210
- """
211
- message: str
212
- """
213
- Message generated by the consistency check describing the problem.
214
- """
215
-
216
-
217
146
  class FlavorSchema(BaseModel):
218
147
  executableId: Optional[str] = None
219
148
  """
@@ -239,7 +168,6 @@ class FlavorSchema(BaseModel):
239
168
  entity slug
240
169
  """
241
170
  systemName: Optional[str] = None
242
- consistencyChecks: Optional[List[ConsistencyCheck117]] = None
243
171
  schemaVersion: Optional[str] = "2022.8.16"
244
172
  """
245
173
  entity's schema version. Used to distinct between different schemas.
@@ -278,25 +206,6 @@ class Status(Enum):
278
206
  finished = "finished"
279
207
 
280
208
 
281
- class ConsistencyCheck118(BaseModel):
282
- key: str
283
- """
284
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
285
- """
286
- name: Name
287
- """
288
- Name of the consistency check that is performed, which is listed in an enum.
289
- """
290
- severity: Severity
291
- """
292
- Severity level of the problem, which is used in UI to differentiate.
293
- """
294
- message: str
295
- """
296
- Message generated by the consistency check describing the problem.
297
- """
298
-
299
-
300
209
  class StatusTrackItem(BaseModel):
301
210
  trackedAt: float
302
211
  status: str
@@ -353,7 +262,6 @@ class TrainUnitSchema(BaseModel):
353
262
  entity slug
354
263
  """
355
264
  systemName: Optional[str] = None
356
- consistencyChecks: Optional[List[ConsistencyCheck118]] = None
357
265
  schemaVersion: Optional[str] = "2022.8.16"
358
266
  """
359
267
  entity's schema version. Used to distinct between different schemas.
@@ -64,37 +64,6 @@ class Status(Enum):
64
64
  finished = "finished"
65
65
 
66
66
 
67
- class Name(Enum):
68
- default = "default"
69
- atomsTooClose = "atomsTooClose"
70
- atomsOverlap = "atomsOverlap"
71
-
72
-
73
- class Severity(Enum):
74
- info = "info"
75
- warning = "warning"
76
- error = "error"
77
-
78
-
79
- class ConsistencyCheck(BaseModel):
80
- key: str
81
- """
82
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
83
- """
84
- name: Name
85
- """
86
- Name of the consistency check that is performed, which is listed in an enum.
87
- """
88
- severity: Severity
89
- """
90
- Severity level of the problem, which is used in UI to differentiate.
91
- """
92
- message: str
93
- """
94
- Message generated by the consistency check describing the problem.
95
- """
96
-
97
-
98
67
  class NameResultSchema(BaseModel):
99
68
  name: str
100
69
  """
@@ -163,7 +132,6 @@ class ScaleAndReduceUnitSchema(BaseModel):
163
132
  entity slug
164
133
  """
165
134
  systemName: Optional[str] = None
166
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
167
135
  schemaVersion: Optional[str] = "2022.8.16"
168
136
  """
169
137
  entity's schema version. Used to distinct between different schemas.
@@ -218,25 +186,6 @@ class InputData5(BaseModel):
218
186
  """
219
187
 
220
188
 
221
- class ConsistencyCheck91(BaseModel):
222
- key: str
223
- """
224
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
225
- """
226
- name: Name
227
- """
228
- Name of the consistency check that is performed, which is listed in an enum.
229
- """
230
- severity: Severity
231
- """
232
- Severity level of the problem, which is used in UI to differentiate.
233
- """
234
- message: str
235
- """
236
- Message generated by the consistency check describing the problem.
237
- """
238
-
239
-
240
189
  class FilterBasedFeatureSelectionUnitSchema(BaseModel):
241
190
  model_config = ConfigDict(
242
191
  extra="allow",
@@ -292,7 +241,6 @@ class FilterBasedFeatureSelectionUnitSchema(BaseModel):
292
241
  entity slug
293
242
  """
294
243
  systemName: Optional[str] = None
295
- consistencyChecks: Optional[List[ConsistencyCheck91]] = None
296
244
  schemaVersion: Optional[str] = "2022.8.16"
297
245
  """
298
246
  entity's schema version. Used to distinct between different schemas.
@@ -64,37 +64,6 @@ class Status(Enum):
64
64
  finished = "finished"
65
65
 
66
66
 
67
- class Name(Enum):
68
- default = "default"
69
- atomsTooClose = "atomsTooClose"
70
- atomsOverlap = "atomsOverlap"
71
-
72
-
73
- class Severity(Enum):
74
- info = "info"
75
- warning = "warning"
76
- error = "error"
77
-
78
-
79
- class ConsistencyCheck(BaseModel):
80
- key: str
81
- """
82
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
83
- """
84
- name: Name
85
- """
86
- Name of the consistency check that is performed, which is listed in an enum.
87
- """
88
- severity: Severity
89
- """
90
- Severity level of the problem, which is used in UI to differentiate.
91
- """
92
- message: str
93
- """
94
- Message generated by the consistency check describing the problem.
95
- """
96
-
97
-
98
67
  class NameResultSchema(BaseModel):
99
68
  name: str
100
69
  """
@@ -163,7 +132,6 @@ class ScaleAndReduceUnitSchema(BaseModel):
163
132
  entity slug
164
133
  """
165
134
  systemName: Optional[str] = None
166
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
167
135
  schemaVersion: Optional[str] = "2022.8.16"
168
136
  """
169
137
  entity's schema version. Used to distinct between different schemas.