mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post3__py3-none-any.whl

mat3ra/esse/models/workflow/unit/io/__init__.py

@@ -0,0 +1,254 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/io.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):
+    io = "io"
+
+
+class Subtype(Enum):
+    input = "input"
+    output = "output"
+    dataFrame = "dataFrame"
+
+
+class Source(Enum):
+    api = "api"
+    db = "db"
+    object_storage = "object_storage"
+
+
+class DataIORestAPIInputSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    endpoint: str
+    """
+    rest API endpoint
+    """
+    endpoint_options: Dict[str, Any]
+    """
+    rest API endpoint options
+    """
+    name: Optional[str] = None
+    """
+    the name of the variable in local scope to save the data under
+    """
+
+
+class DataIODatabaseInputOutputSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    ids: List[str]
+    """
+    IDs of item to retrieve from db
+    """
+
+
+class DataIODatabaseInputOutputSchema3(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    collection: str
+    """
+    db collection name
+    """
+    draft: bool
+    """
+    whether the result should be saved as draft
+    """
+
+
+class ObjectStorageContainerData(BaseModel):
+    CONTAINER: Optional[str] = None
+    """
+    Object storage container for the file
+    """
+    NAME: Optional[str] = None
+    """
+    Name of the file inside the object storage bucket
+    """
+    PROVIDER: Optional[str] = None
+    """
+    Object storage provider
+    """
+    REGION: Optional[str] = None
+    """
+    Region for the object container specified in Container
+    """
+    SIZE: Optional[int] = None
+    """
+    Size of the file in bytes
+    """
+    TIMESTAMP: Optional[str] = None
+    """
+    Unix timestamp showing when the file was last modified
+    """
+
+
+class ObjectStorageIoSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    objectData: ObjectStorageContainerData = Field(..., title="Object Storage Container Data")
+    overwrite: Optional[bool] = False
+    """
+    if a file with the same filename already exists, whether to overwrite the old file
+    """
+    pathname: Optional[str] = None
+    """
+    Relative path to the directory that contains the file.
+    """
+    basename: Optional[str] = None
+    """
+    Basename of the file
+    """
+    filetype: Optional[str] = None
+    """
+    What kind of file this is, e.g. image / text
+    """
+
+
+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 DataIOUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: Type
+    """
+    type of the unit
+    """
+    subtype: Subtype
+    source: Source
+    input: List[
+        Union[
+            DataIORestAPIInputSchema,
+            Union[DataIODatabaseInputOutputSchema, DataIODatabaseInputOutputSchema3],
+            ObjectStorageIoSchema,
+        ]
+    ]
+    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

mat3ra/esse/models/workflow/unit/io/api.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/io/api.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, Dict, Optional
+
+from pydantic import BaseModel, ConfigDict
+
+
+class DataIORestAPIInputSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    endpoint: str
+    """
+    rest API endpoint
+    """
+    endpoint_options: Dict[str, Any]
+    """
+    rest API endpoint options
+    """
+    name: Optional[str] = None
+    """
+    the name of the variable in local scope to save the data under
+    """

mat3ra/esse/models/workflow/unit/io/db.py

@@ -0,0 +1,39 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/io/db.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Union
+
+from pydantic import BaseModel, ConfigDict, Field, RootModel
+
+
+class DataIODatabaseInputOutputSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    ids: List[str]
+    """
+    IDs of item to retrieve from db
+    """
+
+
+class DataIODatabaseInputOutputSchema1(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    collection: str
+    """
+    db collection name
+    """
+    draft: bool
+    """
+    whether the result should be saved as draft
+    """
+
+
+class ESSE(RootModel[Union[DataIODatabaseInputOutputSchema, DataIODatabaseInputOutputSchema1]]):
+    root: Union[DataIODatabaseInputOutputSchema, DataIODatabaseInputOutputSchema1] = Field(
+        ..., title="data IO database input/output schema"
+    )

mat3ra/esse/models/workflow/unit/io/object_storage.py

@@ -0,0 +1,59 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/io/object_storage.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, ConfigDict, Field
+
+
+class ObjectStorageContainerData(BaseModel):
+    CONTAINER: Optional[str] = None
+    """
+    Object storage container for the file
+    """
+    NAME: Optional[str] = None
+    """
+    Name of the file inside the object storage bucket
+    """
+    PROVIDER: Optional[str] = None
+    """
+    Object storage provider
+    """
+    REGION: Optional[str] = None
+    """
+    Region for the object container specified in Container
+    """
+    SIZE: Optional[int] = None
+    """
+    Size of the file in bytes
+    """
+    TIMESTAMP: Optional[str] = None
+    """
+    Unix timestamp showing when the file was last modified
+    """
+
+
+class ObjectStorageIoSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    objectData: ObjectStorageContainerData = Field(..., title="Object Storage Container Data")
+    overwrite: Optional[bool] = False
+    """
+    if a file with the same filename already exists, whether to overwrite the old file
+    """
+    pathname: Optional[str] = None
+    """
+    Relative path to the directory that contains the file.
+    """
+    basename: Optional[str] = None
+    """
+    Basename of the file
+    """
+    filetype: Optional[str] = None
+    """
+    What kind of file this is, e.g. image / text
+    """

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

@@ -0,0 +1,169 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/map.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):
+    map = "map"
+
+
+class Input(BaseModel):
+    target: str
+    """
+    Name of the target variable to substitute using the values below. e.g. K_POINTS
+    """
+    scope: Optional[str] = None
+    """
+    Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.
+    """
+    name: Optional[str] = None
+    """
+    Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.
+    """
+    values: Optional[List[Union[str, float, Dict[str, Any]]]] = None
+    """
+    Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution
+    """
+    useValues: Optional[bool] = None
+
+
+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 MapUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: Type
+    """
+    type of the unit
+    """
+    workflowId: str
+    """
+    Id of workflow to run inside map
+    """
+    input: Input
+    """
+    Input information for map.
+    """
+    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

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

@@ -0,0 +1,153 @@
+# generated by datamodel-codegen:
+#   filename:  workflow/unit/processing.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):
+    processing = "processing"
+
+
+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 ProcessingUnitSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: Type
+    """
+    type of the unit
+    """
+    operation: str
+    """
+    Contains information about the operation used.
+    """
+    operationType: str
+    """
+    Contains information about the specific type of the operation used.
+    """
+    inputData: Any
+    """
+    unit input (type to be specified by the child units)
+    """
+    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