mat3ra-esse 2024.4.8.post0__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

mat3ra/esse/models/workflow/unit/assertion.py

@@ -0,0 +1,149 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/assertion.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, ConfigDict, Field
+
+
+class Type(Enum):
+    assertion = "assertion"
+
+
+class Status(Enum):
+    idle = "idle"
+    active = "active"
+    warning = "warning"
+    error = "error"
+    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
+    """
+    The name of this item. e.g. scf_accuracy
+    """
+
+
+class StatusTrackItem(BaseModel):
+    trackedAt: float
+    status: str
+    repetition: Optional[float] = None
+
+
+class AssertionUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: Type
+    """
+    type of the unit
+    """
+    statement: str
+    """
+    The statement to be evaluated
+    """
+    errorMessage: Optional[str] = None
+    """
+    The error message to be displayed if the assertion fails
+    """
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    isDraft: Optional[bool] = None
+    name: str
+    """
+    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
+    consistencyChecks: Optional[List[ConsistencyCheck]] = 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/workflow/unit/assignment.py

@@ -0,0 +1,165 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/assignment.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, ConfigDict, Field
+
+
+class Type(Enum):
+    assignment = "assignment"
+
+
+class WorkflowUnitInputSchema(BaseModel):
+    scope: str
+    """
+    Scope of the variable. e.g. 'global' or 'flowchart_id_2'
+    """
+    name: str
+    """
+    Name of the input data. e.g. total_energy
+    """
+
+
+class Status(Enum):
+    idle = "idle"
+    active = "active"
+    warning = "warning"
+    error = "error"
+    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
+    """
+    The name of this item. e.g. scf_accuracy
+    """
+
+
+class StatusTrackItem(BaseModel):
+    trackedAt: float
+    status: str
+    repetition: Optional[float] = None
+
+
+class AssignmentUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: Type
+    """
+    type of the unit
+    """
+    input: Optional[List[WorkflowUnitInputSchema]] = None
+    """
+    Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
+    """
+    operand: str
+    """
+    Name of the global variable. e.g. 'x'
+    """
+    value: Union[str, bool, float]
+    """
+    Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
+    """
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    isDraft: Optional[bool] = None
+    name: str
+    """
+    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
+    consistencyChecks: Optional[List[ConsistencyCheck]] = 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
+    scope: Optional[str] = None

mat3ra/esse/models/workflow/unit/base.py

@@ -0,0 +1,137 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/base.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, ConfigDict, Field
+
+
+class Status(Enum):
+    idle = "idle"
+    active = "active"
+    warning = "warning"
+    error = "error"
+    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
+    """
+    The name of this item. e.g. scf_accuracy
+    """
+
+
+class StatusTrackItem(BaseModel):
+    trackedAt: float
+    status: str
+    repetition: Optional[float] = None
+
+
+class WorkflowBaseUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    isDraft: Optional[bool] = None
+    type: str
+    """
+    type of the unit
+    """
+    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
+    consistencyChecks: Optional[List[ConsistencyCheck]] = 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/workflow/unit/condition.py

@@ -0,0 +1,176 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/condition.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, ConfigDict, Field
+
+
+class Type(Enum):
+    condition = "condition"
+
+
+class WorkflowUnitInputSchema(BaseModel):
+    scope: str
+    """
+    Scope of the variable. e.g. 'global' or 'flowchart_id_2'
+    """
+    name: str
+    """
+    Name of the input data. e.g. total_energy
+    """
+
+
+class Status(Enum):
+    idle = "idle"
+    active = "active"
+    warning = "warning"
+    error = "error"
+    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
+    """
+    The name of this item. e.g. scf_accuracy
+    """
+
+
+class StatusTrackItem(BaseModel):
+    trackedAt: float
+    status: str
+    repetition: Optional[float] = None
+
+
+class ConditionUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: Type
+    """
+    type of the unit
+    """
+    input: List[WorkflowUnitInputSchema]
+    """
+    Input information for condition.
+    """
+    statement: str
+    """
+    Condition statement. e.g. 'abs(x-total_energy) < 1e-5'
+    """
+    then: str
+    """
+    Flowchart ID reference for `then` part of the condition.
+    """
+    else_: str = Field(..., alias="else")
+    """
+    Flowchart ID reference for `else` part of the condition.
+    """
+    maxOccurrences: int
+    """
+    Maximum occurrence of the condition, usable for loops.
+    """
+    throwException: Optional[bool] = None
+    """
+    Throw exception on reaching to maximum occurence.
+    """
+    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
+    consistencyChecks: Optional[List[ConsistencyCheck]] = 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