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
@@ -4,43 +4,11 @@
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  from __future__ import annotations
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- from enum import Enum
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  from typing import Any, Dict, List, Optional, Union
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  from pydantic import BaseModel, Field
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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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-
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  class BaseWorkflowSchema(BaseModel):
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  properties: Optional[List[Union[str, Dict[str, Any]]]] = None
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  """
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  """
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- consistencyChecks: Optional[List[ConsistencyCheck]] = None
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  """
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  finished = "finished"
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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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- 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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- 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 NameResultSchema(BaseModel):
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  name: str
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  """
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  entity slug
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  """
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  """
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  """
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- class ConsistencyCheck103(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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- 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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- 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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1254
- """
1255
- version: Optional[str] = None
1256
- """
1257
- Application version. e.g. 5.3.5
1258
- """
1259
- build: Optional[str] = None
1260
- """
1261
- Application build. e.g. VTST
1262
- """
1263
- hasAdvancedComputeOptions: Optional[bool] = None
1264
- """
1265
- Whether advanced compute options are present
1266
- """
1267
- isLicensed: Optional[bool] = None
1268
- """
1269
- Whether licensing is present
1270
- """
1271
- field_id: Optional[str] = Field(None, alias="_id")
1272
- """
1273
- entity identity
1274
- """
1275
- slug: Optional[str] = None
1276
- """
1277
- entity slug
1278
- """
1279
- systemName: Optional[str] = None
1280
- consistencyChecks: Optional[List[ConsistencyCheck112]] = None
1281
- schemaVersion: Optional[str] = "2022.8.16"
1282
- """
1283
- entity's schema version. Used to distinct between different schemas.
1284
- """
1285
- name: Optional[str] = None
1286
- """
1287
- entity name
1288
- """
1289
- isDefault: Optional[bool] = False
1290
- """
1291
- Identifies that entity is defaultable
1292
- """
1293
-
1294
-
1295
1012
  class Queue(Enum):
1296
1013
  D = "D"
1297
1014
  OR = "OR"
@@ -1449,7 +1166,7 @@ class Subworkflow(BaseModel):
1449
1166
  Contains the Units of the subworkflow
1450
1167
  """
1451
1168
  model: BaseModel1 = Field(..., title="base model")
1452
- application: ApplicationSchemaBase15 = Field(..., title="application schema (base)")
1169
+ application: ApplicationSchemaBase = Field(..., title="application schema (base)")
1453
1170
  isDraft: Optional[bool] = False
1454
1171
  """
1455
1172
  Defines whether to store the results/properties extracted in this unit to properties collection