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

mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py

@@ -0,0 +1,43 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/workflow/convergence/kpoint.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel
+
+
+class Datum(BaseModel):
+    value: Any
+    """
+    value of the property at this step
+    """
+    grid: Dict[str, Any]
+    """
+    information about the kpoint grid
+    """
+    spacing: Optional[float] = None
+    """
+    optional kpoint spacing information
+    """
+
+
+class ConvergenceSchemaForConvergingAPropertyWrtKpoints(BaseModel):
+    tolerance: Any
+    """
+    tolerance for the property under investigation
+    """
+    units: str
+    """
+    units for the property under investigation
+    """
+    property: Optional[str] = None
+    """
+    name of the property under investigation
+    """
+    data: List[Datum]
+    """
+    kpoint grid and property information
+    """

mat3ra/esse/models/property/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py

@@ -0,0 +1,38 @@
+# generated by datamodel-codegen:
+#   filename:  property/base.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional, Union
+
+from pydantic import BaseModel
+
+from .. import InfoForCharacteristicObtainedByExperiment
+
+
+class Info(BaseModel):
+    materialId: Optional[str] = None
+    """
+    Material's identity. Used for protoProperties.
+    """
+    jobId: Optional[str] = None
+    """
+    Job's identity
+    """
+    unitId: Optional[str] = None
+    """
+    Id of the unit that extracted the result
+    """
+
+
+class Field(BaseModel):
+    type: Optional[str] = None
+    """
+    Type of the material property's source.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    info: Optional[Union[Info, InfoForCharacteristicObtainedByExperiment]] = None

mat3ra/esse/models/property/base/__init__.py

@@ -0,0 +1,232 @@
+# generated by datamodel-codegen:
+#   filename:  property/base.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel, Field
+
+from ..The_source_of_a_property import (
+    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
+)
+
+
+class Type(Enum):
+    experiment = "experiment"
+
+
+class ExperimentAuthorSchema(BaseModel):
+    first: str
+    middle: Optional[str] = None
+    last: str
+    affiliation: Optional[str] = None
+
+
+class ScalarItem(BaseModel):
+    value: Optional[str] = None
+
+
+class ConditionSchema(BaseModel):
+    units: Optional[str] = None
+    """
+    condition unit
+    """
+    scalar: Optional[List[ScalarItem]] = None
+    """
+    array of condition values
+    """
+    name: str
+    """
+    human-readable name of the condition
+    """
+
+
+class LocationSchema(BaseModel):
+    latitude: float
+    """
+    location latitude
+    """
+    longitude: float
+    """
+    location longitude
+    """
+
+
+class Type5(Enum):
+    literature = "literature"
+
+
+class PagesSchema(BaseModel):
+    start: str
+    end: Optional[str] = None
+
+
+class LiteratureReferenceSchema(BaseModel):
+    type: Optional[Type5] = None
+    doi: Optional[str] = None
+    """
+    Digital Object Identifier of the reference.
+    """
+    isbn: Optional[str] = None
+    """
+    International Standard Book Number of the reference.
+    """
+    issn: Optional[str] = None
+    """
+    International Standard Serial Number of the reference.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    title: Optional[str] = None
+    """
+    Title of the work.
+    """
+    publisher: Optional[str] = None
+    """
+    Publisher of the work.
+    """
+    journal: Optional[str] = None
+    """
+    Journal in which the work appeared.
+    """
+    volume: Optional[str] = None
+    """
+    Volume of the series in which the work appeared.
+    """
+    year: Optional[str] = None
+    """
+    Year in which the reference was published.
+    """
+    issue: Optional[str] = None
+    """
+    Issue of the collection in which the work appeared.
+    """
+    pages: Optional[PagesSchema] = Field(None, title="pages schema")
+    """
+    Start and end pages of the work.
+    """
+    authors: Optional[List[ExperimentAuthorSchema]] = None
+    """
+    List of authors of the work.
+    """
+    editors: Optional[List[ExperimentAuthorSchema]] = None
+    """
+    List of editors of the work.
+    """
+    reference: Optional[List[Dict[str, Any]]] = None
+    """
+    References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
+    """
+
+
+class InfoForCharacteristicObtainedByExperiment(BaseModel):
+    type: Optional[Type] = None
+    authors: List[ExperimentAuthorSchema]
+    """
+    experiment authors
+    """
+    title: str
+    """
+    experiment title
+    """
+    method: str
+    """
+    method used in experiment
+    """
+    conditions: List[ConditionSchema]
+    location: Optional[LocationSchema] = Field(None, title="location schema")
+    timestamp: float
+    """
+    epoch time.
+    """
+    note: Optional[str] = None
+    """
+    Note about experiment
+    """
+    references: Optional[List[LiteratureReferenceSchema]] = None
+    """
+    references to literature articles
+    """
+
+
+class SystemTag(Enum):
+    isRefined = "isRefined"
+    isBest = "isBest"
+
+
+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 SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
+    slug: Optional[str] = None
+    """
+    property slug, e.g. total_energy
+    """
+    group: Optional[str] = None
+    """
+    property group, e.g. qe:dft:gga:pbe
+    """
+    data: Dict[str, Any]
+    """
+    container of the information, specific to each property
+    """
+    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
+        ...,
+        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
+    )
+    exabyteId: Optional[List[str]] = None
+    """
+    Id of the corresponding item in the entity bank that this property is obtained for
+    """
+    precision: Optional[Dict[str, Any]] = None
+    count: Optional[float] = None
+    """
+    total number of properties among which this property is the best.
+    """
+    systemTags: Optional[List[SystemTag]] = None
+    """
+    property system tags, marks property system characteristics, values refined or best (could be both)
+    """
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    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/property/meta/The_source_of_a_property/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py

@@ -0,0 +1,38 @@
+# generated by datamodel-codegen:
+#   filename:  property/meta.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional, Union
+
+from pydantic import BaseModel
+
+from .. import InfoForCharacteristicObtainedByExperiment
+
+
+class Info(BaseModel):
+    materialId: Optional[str] = None
+    """
+    Material's identity. Used for protoProperties.
+    """
+    jobId: Optional[str] = None
+    """
+    Job's identity
+    """
+    unitId: Optional[str] = None
+    """
+    Id of the unit that extracted the result
+    """
+
+
+class Field(BaseModel):
+    type: Optional[str] = None
+    """
+    Type of the material property's source.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    info: Optional[Union[Info, InfoForCharacteristicObtainedByExperiment]] = None

mat3ra/esse/models/property/meta/__init__.py

@@ -0,0 +1,232 @@
+# generated by datamodel-codegen:
+#   filename:  property/meta.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel, Field
+
+from ..The_source_of_a_property import (
+    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
+)
+
+
+class Type(Enum):
+    experiment = "experiment"
+
+
+class ExperimentAuthorSchema(BaseModel):
+    first: str
+    middle: Optional[str] = None
+    last: str
+    affiliation: Optional[str] = None
+
+
+class ScalarItem(BaseModel):
+    value: Optional[str] = None
+
+
+class ConditionSchema(BaseModel):
+    units: Optional[str] = None
+    """
+    condition unit
+    """
+    scalar: Optional[List[ScalarItem]] = None
+    """
+    array of condition values
+    """
+    name: str
+    """
+    human-readable name of the condition
+    """
+
+
+class LocationSchema(BaseModel):
+    latitude: float
+    """
+    location latitude
+    """
+    longitude: float
+    """
+    location longitude
+    """
+
+
+class Type56(Enum):
+    literature = "literature"
+
+
+class PagesSchema(BaseModel):
+    start: str
+    end: Optional[str] = None
+
+
+class LiteratureReferenceSchema(BaseModel):
+    type: Optional[Type56] = None
+    doi: Optional[str] = None
+    """
+    Digital Object Identifier of the reference.
+    """
+    isbn: Optional[str] = None
+    """
+    International Standard Book Number of the reference.
+    """
+    issn: Optional[str] = None
+    """
+    International Standard Serial Number of the reference.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    title: Optional[str] = None
+    """
+    Title of the work.
+    """
+    publisher: Optional[str] = None
+    """
+    Publisher of the work.
+    """
+    journal: Optional[str] = None
+    """
+    Journal in which the work appeared.
+    """
+    volume: Optional[str] = None
+    """
+    Volume of the series in which the work appeared.
+    """
+    year: Optional[str] = None
+    """
+    Year in which the reference was published.
+    """
+    issue: Optional[str] = None
+    """
+    Issue of the collection in which the work appeared.
+    """
+    pages: Optional[PagesSchema] = Field(None, title="pages schema")
+    """
+    Start and end pages of the work.
+    """
+    authors: Optional[List[ExperimentAuthorSchema]] = None
+    """
+    List of authors of the work.
+    """
+    editors: Optional[List[ExperimentAuthorSchema]] = None
+    """
+    List of editors of the work.
+    """
+    reference: Optional[List[Dict[str, Any]]] = None
+    """
+    References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
+    """
+
+
+class InfoForCharacteristicObtainedByExperiment(BaseModel):
+    type: Optional[Type] = None
+    authors: List[ExperimentAuthorSchema]
+    """
+    experiment authors
+    """
+    title: str
+    """
+    experiment title
+    """
+    method: str
+    """
+    method used in experiment
+    """
+    conditions: List[ConditionSchema]
+    location: Optional[LocationSchema] = Field(None, title="location schema")
+    timestamp: float
+    """
+    epoch time.
+    """
+    note: Optional[str] = None
+    """
+    Note about experiment
+    """
+    references: Optional[List[LiteratureReferenceSchema]] = None
+    """
+    references to literature articles
+    """
+
+
+class SystemTag(Enum):
+    isRefined = "isRefined"
+    isBest = "isBest"
+
+
+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 SchemaOfMaterialSMetaProperties(BaseModel):
+    slug: Optional[str] = None
+    """
+    property slug, e.g. total_energy
+    """
+    group: Optional[str] = None
+    """
+    property group, e.g. qe:dft:gga:pbe
+    """
+    data: Dict[str, Any]
+    """
+    container of the information, specific to each property
+    """
+    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
+        ...,
+        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
+    )
+    exabyteId: Optional[List[str]] = None
+    """
+    Id of the corresponding item in the entity bank that this property is obtained for
+    """
+    precision: Optional[Dict[str, Any]] = None
+    count: Optional[float] = None
+    """
+    total number of properties among which this property is the best.
+    """
+    systemTags: Optional[List[SystemTag]] = None
+    """
+    property system tags, marks property system characteristics, values refined or best (could be both)
+    """
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    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/property/raw/The_source_of_a_property/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py

@@ -0,0 +1,38 @@
+# generated by datamodel-codegen:
+#   filename:  property/raw.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional, Union
+
+from pydantic import BaseModel
+
+from .. import InfoForCharacteristicObtainedByExperiment
+
+
+class Info(BaseModel):
+    materialId: Optional[str] = None
+    """
+    Material's identity. Used for protoProperties.
+    """
+    jobId: Optional[str] = None
+    """
+    Job's identity
+    """
+    unitId: Optional[str] = None
+    """
+    Id of the unit that extracted the result
+    """
+
+
+class Field(BaseModel):
+    type: Optional[str] = None
+    """
+    Type of the material property's source.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    info: Optional[Union[Info, InfoForCharacteristicObtainedByExperiment]] = None