mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl

mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py

@@ -1,293 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  software_directory/ml/unit/execution/evaluate/cross_validate.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, List, Optional, Union
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class Input(BaseModel):
-    nSplits: float
-    """
-    number of groups to split the training dataset for cross-validation
-    """
-
-
-class Type(Enum):
-    execution = "execution"
-
-
-class ApplicationSchemaBase(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    shortName: Optional[str] = None
-    """
-    The short name of the application. e.g. qe
-    """
-    summary: Optional[str] = None
-    """
-    Application's short description.
-    """
-    version: Optional[str] = None
-    """
-    Application version. e.g. 5.3.5
-    """
-    build: Optional[str] = None
-    """
-    Application build. e.g. VTST
-    """
-    hasAdvancedComputeOptions: Optional[bool] = None
-    """
-    Whether advanced compute options are present
-    """
-    isLicensed: Optional[bool] = None
-    """
-    Whether licensing is present
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-
-
-class NameResultSchema(BaseModel):
-    name: str
-    """
-    The name of this item. e.g. scf_accuracy
-    """
-
-
-class ExecutableSchema(BaseModel):
-    name: str
-    """
-    The name of the executable. e.g. pw.x
-    """
-    applicationId: Optional[List[str]] = None
-    """
-    _ids of the application this executable belongs to
-    """
-    hasAdvancedComputeOptions: Optional[bool] = None
-    """
-    Whether advanced compute options are present
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the pre-processors for this calculation
-    """
-    postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the post-processors for this calculation
-    """
-    monitors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the monitors for this calculation
-    """
-    results: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the results for this calculation
-    """
-
-
-class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    templateId: Optional[str] = None
-    templateName: Optional[str] = None
-    name: Optional[str] = None
-    """
-    name of the resulting input file, if different than template name
-    """
-
-
-class FlavorSchema(BaseModel):
-    executableId: Optional[str] = None
-    """
-    _id of the executable this flavor belongs to
-    """
-    executableName: Optional[str] = None
-    """
-    name of the executable this flavor belongs to
-    """
-    applicationName: Optional[str] = None
-    """
-    name of the application this flavor belongs to
-    """
-    input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
-        None, title="execution unit input schema"
-    )
-    supportedApplicationVersions: Optional[List[str]] = None
-    """
-    list of application versions this flavor supports
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the pre-processors for this calculation
-    """
-    postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the post-processors for this calculation
-    """
-    monitors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the monitors for this calculation
-    """
-    results: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the results for this calculation
-    """
-
-
-class Status(Enum):
-    idle = "idle"
-    active = "active"
-    warning = "warning"
-    error = "error"
-    finished = "finished"
-
-
-class StatusTrackItem(BaseModel):
-    trackedAt: float
-    status: str
-    repetition: Optional[float] = None
-
-
-class CrossValidationUnitSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    input: Input
-    """
-    TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before
-    """
-    type: Type
-    """
-    type of the unit
-    """
-    application: ApplicationSchemaBase = Field(..., title="application schema (base)")
-    executable: Optional[ExecutableSchema] = Field(None, title="executable schema")
-    flavor: Optional[FlavorSchema] = Field(None, title="flavor schema")
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    isDraft: Optional[bool] = None
-    name: Optional[str] = None
-    """
-    name of the unit. e.g. pw_scf
-    """
-    status: Optional[Status] = None
-    """
-    Status of the unit.
-    """
-    head: Optional[bool] = None
-    """
-    Whether this unit is the first one to be executed.
-    """
-    flowchartId: str
-    """
-    Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
-    """
-    next: Optional[str] = None
-    """
-    Next unit's flowchartId. If empty, the current unit is the last.
-    """
-    enableRender: Optional[bool] = None
-    """
-    Whether Rupy should attempt to use Jinja templating to add context variables into the unit
-    """
-    context: Optional[Dict[str, Any]] = None
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the pre-processors for this calculation
-    """
-    postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the post-processors for this calculation
-    """
-    monitors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the monitors for this calculation
-    """
-    results: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the results for this calculation
-    """
-    tags: Optional[List[str]] = None
-    """
-    entity tags
-    """
-    statusTrack: Optional[List[StatusTrackItem]] = None

mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py

@@ -1,293 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  software_directory/ml/unit/execution/initialize.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Any, Dict, List, Optional, Union
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class Input(BaseModel):
-    targets: List[str]
-    """
-    target properties to predict (NOTE: must be a subset of targets for which training was done)
-    """
-
-
-class Type(Enum):
-    execution = "execution"
-
-
-class ApplicationSchemaBase(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    shortName: Optional[str] = None
-    """
-    The short name of the application. e.g. qe
-    """
-    summary: Optional[str] = None
-    """
-    Application's short description.
-    """
-    version: Optional[str] = None
-    """
-    Application version. e.g. 5.3.5
-    """
-    build: Optional[str] = None
-    """
-    Application build. e.g. VTST
-    """
-    hasAdvancedComputeOptions: Optional[bool] = None
-    """
-    Whether advanced compute options are present
-    """
-    isLicensed: Optional[bool] = None
-    """
-    Whether licensing is present
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-
-
-class NameResultSchema(BaseModel):
-    name: str
-    """
-    The name of this item. e.g. scf_accuracy
-    """
-
-
-class ExecutableSchema(BaseModel):
-    name: str
-    """
-    The name of the executable. e.g. pw.x
-    """
-    applicationId: Optional[List[str]] = None
-    """
-    _ids of the application this executable belongs to
-    """
-    hasAdvancedComputeOptions: Optional[bool] = None
-    """
-    Whether advanced compute options are present
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the pre-processors for this calculation
-    """
-    postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the post-processors for this calculation
-    """
-    monitors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the monitors for this calculation
-    """
-    results: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the results for this calculation
-    """
-
-
-class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    templateId: Optional[str] = None
-    templateName: Optional[str] = None
-    name: Optional[str] = None
-    """
-    name of the resulting input file, if different than template name
-    """
-
-
-class FlavorSchema(BaseModel):
-    executableId: Optional[str] = None
-    """
-    _id of the executable this flavor belongs to
-    """
-    executableName: Optional[str] = None
-    """
-    name of the executable this flavor belongs to
-    """
-    applicationName: Optional[str] = None
-    """
-    name of the application this flavor belongs to
-    """
-    input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
-        None, title="execution unit input schema"
-    )
-    supportedApplicationVersions: Optional[List[str]] = None
-    """
-    list of application versions this flavor supports
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    name: Optional[str] = None
-    """
-    entity name
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the pre-processors for this calculation
-    """
-    postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the post-processors for this calculation
-    """
-    monitors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the monitors for this calculation
-    """
-    results: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the results for this calculation
-    """
-
-
-class Status(Enum):
-    idle = "idle"
-    active = "active"
-    warning = "warning"
-    error = "error"
-    finished = "finished"
-
-
-class StatusTrackItem(BaseModel):
-    trackedAt: float
-    status: str
-    repetition: Optional[float] = None
-
-
-class InitializeUnitSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    input: Input
-    """
-    model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)
-    """
-    type: Type
-    """
-    type of the unit
-    """
-    application: ApplicationSchemaBase = Field(..., title="application schema (base)")
-    executable: Optional[ExecutableSchema] = Field(None, title="executable schema")
-    flavor: Optional[FlavorSchema] = Field(None, title="flavor schema")
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    isDraft: Optional[bool] = None
-    name: Optional[str] = None
-    """
-    name of the unit. e.g. pw_scf
-    """
-    status: Optional[Status] = None
-    """
-    Status of the unit.
-    """
-    head: Optional[bool] = None
-    """
-    Whether this unit is the first one to be executed.
-    """
-    flowchartId: str
-    """
-    Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
-    """
-    next: Optional[str] = None
-    """
-    Next unit's flowchartId. If empty, the current unit is the last.
-    """
-    enableRender: Optional[bool] = None
-    """
-    Whether Rupy should attempt to use Jinja templating to add context variables into the unit
-    """
-    context: Optional[Dict[str, Any]] = None
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the pre-processors for this calculation
-    """
-    postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the post-processors for this calculation
-    """
-    monitors: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the monitors for this calculation
-    """
-    results: Optional[List[Union[NameResultSchema, str]]] = None
-    """
-    names of the results for this calculation
-    """
-    tags: Optional[List[str]] = None
-    """
-    entity tags
-    """
-    statusTrack: Optional[List[StatusTrackItem]] = None