mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl

mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/ml/unit/processing/data_transformation.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -42,7 +42,7 @@ class PerFeatureItem(BaseModel):
 
 
 class InputData(BaseModel):
-    scaler: Scaler
+    scaler: Optional[Scaler] = "standard_scaler"
     """
     type of scaler to be applied
     """
@@ -64,37 +64,6 @@ class Status(Enum):
     finished = "finished"
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NameResultSchema(BaseModel):
     name: str
     """
@@ -163,7 +132,6 @@ class ScaleAndReduceUnitSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/ml/unit/processing/data_transformation/manipulation.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -19,15 +19,15 @@ class OperationType(Enum):
 
 
 class InputData(BaseModel):
-    cleanMissingData: bool
+    cleanMissingData: Optional[bool] = True
     """
     whether to clean missing data, eg. NaN
     """
-    removeDuplicateRows: bool
+    removeDuplicateRows: Optional[bool] = True
     """
     whether to remove duplicate rows
     """
-    replaceNoneValuesWith: float
+    replaceNoneValuesWith: Optional[float] = 0
     """
     replace None values with a given value
     """
@@ -45,37 +45,6 @@ class Status(Enum):
     finished = "finished"
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NameResultSchema(BaseModel):
     name: str
     """
@@ -144,7 +113,6 @@ class ManipulationUnitSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -42,7 +42,7 @@ class PerFeatureItem(BaseModel):
 
 
 class InputData(BaseModel):
-    scaler: Scaler
+    scaler: Optional[Scaler] = "standard_scaler"
     """
     type of scaler to be applied
     """
@@ -64,37 +64,6 @@ class Status(Enum):
     finished = "finished"
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NameResultSchema(BaseModel):
     name: str
     """
@@ -163,7 +132,6 @@ class ScaleAndReduceUnitSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/ml/unit/processing/feature_selection.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -45,37 +45,6 @@ class Status(Enum):
     finished = "finished"
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NameResultSchema(BaseModel):
     name: str
     """
@@ -144,7 +113,6 @@ class FilterBasedFeatureSelectionUnitSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/ml/unit/processing/feature_selection/filter_based.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -45,37 +45,6 @@ class Status(Enum):
     finished = "finished"
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NameResultSchema(BaseModel):
     name: str
     """
@@ -144,7 +113,6 @@ class FilterBasedFeatureSelectionUnitSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/modeling/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/software_directory/modeling/deepmd.py

@@ -1,11 +1,11 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/modeling/deepmd.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import Optional
 
 from pydantic import BaseModel, ConfigDict, Field
 
@@ -28,37 +28,6 @@ class Exec(Enum):
     python = "python"
 
 
-class Name24(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name24
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class DeePMDAppSchema(BaseModel):
     model_config = ConfigDict(
         extra="allow",
@@ -101,7 +70,6 @@ class DeePMDAppSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/modeling/espresso/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/modeling/espresso.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/software_directory/modeling/espresso/arguments.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/modeling/espresso/arguments.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/software_directory/modeling/nwchem.py

@@ -1,11 +1,11 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/modeling/nwchem.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import Optional
 
 from pydantic import BaseModel, ConfigDict, Field
 
@@ -29,37 +29,6 @@ class Exec(Enum):
     nwchem = "nwchem"
 
 
-class Name146(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name146
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NWChem(BaseModel):
     model_config = ConfigDict(
         extra="allow",
@@ -102,7 +71,6 @@ class NWChem(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/modeling/unit/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/software_directory/modeling/unit/execution.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/modeling/unit/execution.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -14,37 +14,6 @@ class Type(Enum):
     execution = "execution"
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class ApplicationSchemaBase(BaseModel):
     model_config = ConfigDict(
         extra="allow",
@@ -82,7 +51,6 @@ class ApplicationSchemaBase(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.
@@ -97,25 +65,6 @@ class ApplicationSchemaBase(BaseModel):
     """
 
 
-class ConsistencyCheck27(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class NameResultSchema(BaseModel):
     name: str
     """
@@ -145,7 +94,6 @@ class ExecutableSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck27]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.
@@ -184,25 +132,6 @@ class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
 
 
-class ConsistencyCheck28(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class FlavorSchema(BaseModel):
     executableId: Optional[str] = None
     """
@@ -228,7 +157,6 @@ class FlavorSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck28]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.
@@ -278,25 +206,6 @@ class Status(Enum):
     finished = "finished"
 
 
-class ConsistencyCheck29(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class StatusTrackItem(BaseModel):
     trackedAt: float
     status: str
@@ -358,7 +267,6 @@ class ExecutionUnitSchemaForPhysicsBasedSimulationEnginesDefinedUsingEspressoAsE
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck29]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/modeling/vasp.py

@@ -1,11 +1,11 @@
 # generated by datamodel-codegen:
 #   filename:  software_directory/modeling/vasp.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional
+from typing import Optional
 
 from pydantic import BaseModel, ConfigDict, Field
 
@@ -32,37 +32,6 @@ class Exec(Enum):
     vasp = "vasp"
 
 
-class Name232(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name232
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class ViennaAbInitoSimulationPackage(BaseModel):
     model_config = ConfigDict(
         extra="allow",
@@ -106,7 +75,6 @@ class ViennaAbInitoSimulationPackage(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/software_directory/scripting/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5