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schemas

ENTRY_INFO_SCHEMAS: dict[str, type[EntryResource]] = {'structures': StructureResource, 'references': ReferenceResource} module-attribute

This dictionary is used to define the /info/<entry_type> endpoints.

ERROR_RESPONSES: Optional[dict[int, dict[str, Any]]] = {err.status_code: {'model': ErrorResponse, 'description': err.title}for err in POSSIBLE_ERRORS} module-attribute

NoneType = type(None) module-attribute

POSSIBLE_ERRORS: tuple[type[OptimadeHTTPException], ...] = (BadRequest, Forbidden, NotFound, UnprocessableEntity, InternalServerError, NotImplementedResponse, VersionNotSupported) module-attribute

QueryableProperties = dict[str, dict[Literal['description', 'unit', 'queryable', 'support', 'sortable', 'type'], Optional[Union[str, SupportLevel, bool, DataType]]]] module-attribute

__all__ = ('ENTRY_INFO_SCHEMAS', 'ERROR_RESPONSES', 'retrieve_queryable_properties') module-attribute

DataType

Bases: Enum

Optimade Data types

See the section "Data types" in the OPTIMADE API specification for more information.

Source code in optimade/models/optimade_json.py 
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class DataType(Enum):
    """Optimade Data types

    See the section "Data types" in the OPTIMADE API specification for more information.
    """

    STRING = "string"
    INTEGER = "integer"
    FLOAT = "float"
    BOOLEAN = "boolean"
    TIMESTAMP = "timestamp"
    LIST = "list"
    DICTIONARY = "dictionary"
    UNKNOWN = "unknown"

    @classmethod
    def get_values(cls) -> list[str]:
        """Get OPTIMADE data types (enum values) as a (sorted) list"""
        return sorted(_.value for _ in cls)

    @classmethod
    def from_python_type(
        cls, python_type: Union[type, str, object]
    ) -> Optional["DataType"]:
        """Get OPTIMADE data type from a Python type"""
        mapping = {
            "bool": cls.BOOLEAN,
            "int": cls.INTEGER,
            "float": cls.FLOAT,
            "complex": None,
            "generator": cls.LIST,
            "list": cls.LIST,
            "tuple": cls.LIST,
            "range": cls.LIST,
            "hash": cls.INTEGER,
            "str": cls.STRING,
            "bytes": cls.STRING,
            "bytearray": None,
            "memoryview": None,
            "set": cls.LIST,
            "frozenset": cls.LIST,
            "dict": cls.DICTIONARY,
            "dict_keys": cls.LIST,
            "dict_values": cls.LIST,
            "dict_items": cls.LIST,
            "Nonetype": cls.UNKNOWN,
            "None": cls.UNKNOWN,
            "datetime": cls.TIMESTAMP,
            "date": cls.TIMESTAMP,
            "time": cls.TIMESTAMP,
            "datetime.datetime": cls.TIMESTAMP,
            "datetime.date": cls.TIMESTAMP,
            "datetime.time": cls.TIMESTAMP,
        }

        if isinstance(python_type, type):
            python_type = python_type.__name__
        elif isinstance(python_type, object):
            if str(python_type) in mapping:
                python_type = str(python_type)
            else:
                python_type = type(python_type).__name__

        return mapping.get(python_type, None)

    @classmethod
    def from_json_type(cls, json_type: str) -> Optional["DataType"]:
        """Get OPTIMADE data type from a named JSON type"""
        mapping = {
            "string": cls.STRING,
            "integer": cls.INTEGER,
            "number": cls.FLOAT,  # actually includes both integer and float
            "object": cls.DICTIONARY,
            "array": cls.LIST,
            "boolean": cls.BOOLEAN,
            "null": cls.UNKNOWN,
            # OpenAPI "format"s:
            "double": cls.FLOAT,
            "float": cls.FLOAT,
            "int32": cls.INTEGER,
            "int64": cls.INTEGER,
            "date": cls.TIMESTAMP,
            "date-time": cls.TIMESTAMP,
            "password": cls.STRING,
            "byte": cls.STRING,
            "binary": cls.STRING,
            # Non-OpenAPI "format"s, but may still be used by pydantic/FastAPI
            "email": cls.STRING,
            "uuid": cls.STRING,
            "uri": cls.STRING,
            "hostname": cls.STRING,
            "ipv4": cls.STRING,
            "ipv6": cls.STRING,
        }

        return mapping.get(json_type, None)

from_json_type(json_type) classmethod

Get OPTIMADE data type from a named JSON type

Source code in optimade/models/optimade_json.py 
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@classmethod
def from_json_type(cls, json_type: str) -> Optional["DataType"]:
    """Get OPTIMADE data type from a named JSON type"""
    mapping = {
        "string": cls.STRING,
        "integer": cls.INTEGER,
        "number": cls.FLOAT,  # actually includes both integer and float
        "object": cls.DICTIONARY,
        "array": cls.LIST,
        "boolean": cls.BOOLEAN,
        "null": cls.UNKNOWN,
        # OpenAPI "format"s:
        "double": cls.FLOAT,
        "float": cls.FLOAT,
        "int32": cls.INTEGER,
        "int64": cls.INTEGER,
        "date": cls.TIMESTAMP,
        "date-time": cls.TIMESTAMP,
        "password": cls.STRING,
        "byte": cls.STRING,
        "binary": cls.STRING,
        # Non-OpenAPI "format"s, but may still be used by pydantic/FastAPI
        "email": cls.STRING,
        "uuid": cls.STRING,
        "uri": cls.STRING,
        "hostname": cls.STRING,
        "ipv4": cls.STRING,
        "ipv6": cls.STRING,
    }

    return mapping.get(json_type, None)

from_python_type(python_type) classmethod

Get OPTIMADE data type from a Python type

Source code in optimade/models/optimade_json.py 
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@classmethod
def from_python_type(
    cls, python_type: Union[type, str, object]
) -> Optional["DataType"]:
    """Get OPTIMADE data type from a Python type"""
    mapping = {
        "bool": cls.BOOLEAN,
        "int": cls.INTEGER,
        "float": cls.FLOAT,
        "complex": None,
        "generator": cls.LIST,
        "list": cls.LIST,
        "tuple": cls.LIST,
        "range": cls.LIST,
        "hash": cls.INTEGER,
        "str": cls.STRING,
        "bytes": cls.STRING,
        "bytearray": None,
        "memoryview": None,
        "set": cls.LIST,
        "frozenset": cls.LIST,
        "dict": cls.DICTIONARY,
        "dict_keys": cls.LIST,
        "dict_values": cls.LIST,
        "dict_items": cls.LIST,
        "Nonetype": cls.UNKNOWN,
        "None": cls.UNKNOWN,
        "datetime": cls.TIMESTAMP,
        "date": cls.TIMESTAMP,
        "time": cls.TIMESTAMP,
        "datetime.datetime": cls.TIMESTAMP,
        "datetime.date": cls.TIMESTAMP,
        "datetime.time": cls.TIMESTAMP,
    }

    if isinstance(python_type, type):
        python_type = python_type.__name__
    elif isinstance(python_type, object):
        if str(python_type) in mapping:
            python_type = str(python_type)
        else:
            python_type = type(python_type).__name__

    return mapping.get(python_type, None)

get_values() classmethod

Get OPTIMADE data types (enum values) as a (sorted) list

Source code in optimade/models/optimade_json.py 
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@classmethod
def get_values(cls) -> list[str]:
    """Get OPTIMADE data types (enum values) as a (sorted) list"""
    return sorted(_.value for _ in cls)

EntryResource

Bases: Resource

The base model for an entry resource.

Source code in optimade/models/entries.py 
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class EntryResource(Resource):
    """The base model for an entry resource."""

    id: Annotated[
        str,
        OptimadeField(
            description="""An entry's ID as defined in section Definition of Terms.

- **Type**: string.

- **Requirements/Conventions**:
    - **Support**: MUST be supported by all implementations, MUST NOT be `null`.
    - **Query**: MUST be a queryable property with support for all mandatory filter features.
    - **Response**: REQUIRED in the response.

- **Examples**:
    - `"db/1234567"`
    - `"cod/2000000"`
    - `"cod/2000000@1234567"`
    - `"nomad/L1234567890"`
    - `"42"`""",
            support=SupportLevel.MUST,
            queryable=SupportLevel.MUST,
        ),
    ]

    type: Annotated[
        str,
        OptimadeField(
            description="""The name of the type of an entry.

- **Type**: string.

- **Requirements/Conventions**:
    - **Support**: MUST be supported by all implementations, MUST NOT be `null`.
    - **Query**: MUST be a queryable property with support for all mandatory filter features.
    - **Response**: REQUIRED in the response.
    - MUST be an existing entry type.
    - The entry of type `<type>` and ID `<id>` MUST be returned in response to a request for `/<type>/<id>` under the versioned base URL.

- **Example**: `"structures"`""",
            support=SupportLevel.MUST,
            queryable=SupportLevel.MUST,
        ),
    ]

    attributes: Annotated[
        EntryResourceAttributes,
        StrictField(
            description="""A dictionary, containing key-value pairs representing the entry's properties, except for `type` and `id`.
Database-provider-specific properties need to include the database-provider-specific prefix (see section on Database-Provider-Specific Namespace Prefixes).""",
        ),
    ]

    relationships: Annotated[
        Optional[EntryRelationships],
        StrictField(
            description="""A dictionary containing references to other entries according to the description in section Relationships encoded as [JSON API Relationships](https://jsonapi.org/format/1.0/#document-resource-object-relationships).
The OPTIONAL human-readable description of the relationship MAY be provided in the `description` field inside the `meta` dictionary of the JSON API resource identifier object.""",
        ),
    ] = None

ErrorResponse

Bases: Response

errors MUST be present and data MUST be skipped

Source code in optimade/models/responses.py 
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class ErrorResponse(Response):
    """errors MUST be present and data MUST be skipped"""

    meta: Annotated[
        ResponseMeta,
        StrictField(description="A meta object containing non-standard information."),
    ]
    errors: Annotated[
        list[OptimadeError],
        StrictField(
            description="A list of OPTIMADE-specific JSON API error objects, where the field detail MUST be present.",
            uniqueItems=True,
        ),
    ]

    @model_validator(mode="after")
    def data_must_be_skipped(self) -> "ErrorResponse":
        if self.data or "data" in self.model_fields_set:
            raise ValueError("data MUST be skipped for failures reporting errors.")
        return self

model_config = ConfigDict(json_encoders={datetime: lambda : v.astimezone(timezone.utc).strftime('%Y-%m-%dT%H:%M:%SZ')}) class-attribute instance-attribute

The specification mandates that datetimes must be encoded following RFC3339, which does not support fractional seconds, thus they must be stripped in the response. This can cause issues when the underlying database contains fields that do include microseconds, as filters may return unexpected results.

ReferenceResource

Bases: EntryResource

The references entries describe bibliographic references.

The following properties are used to provide the bibliographic details:

  • address, annote, booktitle, chapter, crossref, edition, howpublished, institution, journal, key, month, note, number, organization, pages, publisher, school, series, title, volume, year: meanings of these properties match the BibTeX specification, values are strings;
  • bib_type: type of the reference, corresponding to type property in the BibTeX specification, value is string;
  • authors and editors: lists of person objects which are dictionaries with the following keys:
    • name: Full name of the person, REQUIRED.
    • firstname, lastname: Parts of the person's name, OPTIONAL.
  • doi and url: values are strings.
  • Requirements/Conventions:
    • Support: OPTIONAL support in implementations, i.e., any of the properties MAY be null.
    • Query: Support for queries on any of these properties is OPTIONAL. If supported, filters MAY support only a subset of comparison operators.
    • Every references entry MUST contain at least one of the properties.
Source code in optimade/models/references.py 
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class ReferenceResource(EntryResource):
    """The `references` entries describe bibliographic references.

    The following properties are used to provide the bibliographic details:

    - **address**, **annote**, **booktitle**, **chapter**, **crossref**, **edition**, **howpublished**, **institution**, **journal**, **key**, **month**, **note**, **number**, **organization**, **pages**, **publisher**, **school**, **series**, **title**, **volume**, **year**: meanings of these properties match the [BibTeX specification](http://bibtexml.sourceforge.net/btxdoc.pdf), values are strings;
    - **bib_type**: type of the reference, corresponding to **type** property in the BibTeX specification, value is string;
    - **authors** and **editors**: lists of *person objects* which are dictionaries with the following keys:
        - **name**: Full name of the person, REQUIRED.
        - **firstname**, **lastname**: Parts of the person's name, OPTIONAL.
    - **doi** and **url**: values are strings.
    - **Requirements/Conventions**:
        - **Support**: OPTIONAL support in implementations, i.e., any of the properties MAY be `null`.
        - **Query**: Support for queries on any of these properties is OPTIONAL.
            If supported, filters MAY support only a subset of comparison operators.
        - Every references entry MUST contain at least one of the properties.

    """

    type: Annotated[
        Literal["references"],
        OptimadeField(
            description="""The name of the type of an entry.
- **Type**: string.
- **Requirements/Conventions**:
    - **Support**: MUST be supported by all implementations, MUST NOT be `null`.
    - **Query**: MUST be a queryable property with support for all mandatory filter features.
    - **Response**: REQUIRED in the response.
    - MUST be an existing entry type.
    - The entry of type <type> and ID <id> MUST be returned in response to a request for `/<type>/<id>` under the versioned base URL.
- **Example**: `"structures"`""",
            pattern="^references$",
            support=SupportLevel.MUST,
            queryable=SupportLevel.MUST,
        ),
    ] = "references"
    attributes: ReferenceResourceAttributes

    @field_validator("attributes", mode="before")
    @classmethod
    def validate_attributes(cls, value: Any) -> dict[str, Any]:
        if not isinstance(value, dict):
            if isinstance(value, BaseModel):
                value = value.model_dump()
            else:
                raise TypeError("attributes field must be a mapping")
        if not any(prop[1] is not None for prop in value):
            raise ValueError("reference object must have at least one field defined")
        return value

StructureResource

Bases: EntryResource

Representing a structure.

Source code in optimade/models/structures.py 
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class StructureResource(EntryResource):
    """Representing a structure."""

    type: Annotated[
        Literal["structures"],
        StrictField(
            description="""The name of the type of an entry.

- **Type**: string.

- **Requirements/Conventions**:
    - **Support**: MUST be supported by all implementations, MUST NOT be `null`.
    - **Query**: MUST be a queryable property with support for all mandatory filter features.
    - **Response**: REQUIRED in the response.
    - MUST be an existing entry type.
    - The entry of type `<type>` and ID `<id>` MUST be returned in response to a request for `/<type>/<id>` under the versioned base URL.

- **Examples**:
    - `"structures"`""",
            pattern="^structures$",
            support=SupportLevel.MUST,
            queryable=SupportLevel.MUST,
        ),
    ] = "structures"

    attributes: StructureResourceAttributes

SupportLevel

Bases: Enum

OPTIMADE property/field support levels

Source code in optimade/models/utils.py 
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class SupportLevel(Enum):
    """OPTIMADE property/field support levels"""

    MUST = "must"
    SHOULD = "should"
    OPTIONAL = "optional"

_get_origin_type(annotation)

Get the origin type of a type annotation.

Parameters:

Name Type Description Default
annotation type

The type annotation.

 required

Returns:

Type Description
type

The origin type.
Source code in optimade/models/types.py 
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def _get_origin_type(annotation: type) -> type:
    """Get the origin type of a type annotation.

    Parameters:
        annotation: The type annotation.

    Returns:
        The origin type.

    """
    # If the annotation is a Union, get the first non-None type (this includes
    # Optional[T])
    if isinstance(annotation, (OptionalType, UnionType)):
        for arg in get_args(annotation):
            if arg not in (None, NoneType):
                annotation = arg
                break

    # If the annotation is an Annotated type, get the first type
    if isinstance(annotation, AnnotatedType):
        annotation = get_args(annotation)[0]

    # Recursively unpack annotation, if it is a Union, Optional, or Annotated type
    while isinstance(annotation, (OptionalType, UnionType, AnnotatedType)):
        annotation = _get_origin_type(annotation)

    # Special case for Literal
    # NOTE: Expecting Literal arguments to all be of a single type
    arg = get_args(annotation)
    if arg and not isinstance(arg, type):
        # Expect arg to be a Literal type argument
        annotation = type(arg)

    # Ensure that the annotation is a builtin type
    return getattr(annotation, "__origin__", annotation)

retrieve_queryable_properties(schema, queryable_properties=None, entry_type=None)

Recursively loops through a pydantic model, returning a dictionary of all the OPTIMADE-queryable properties of that model.

Parameters:

Name Type Description Default
schema type[EntryResource]

The pydantic model.

 required
queryable_properties Optional[Iterable[str]]

The list of properties to find in the schema.

 None
entry_type Optional[str]

An optional entry type for the model. Will be used to lookup schemas for any config-defined fields.

 None

Returns:

Type Description
QueryableProperties

A flat dictionary with properties as keys, containing the field
QueryableProperties

description, unit, sortability, support level, queryability
QueryableProperties

and type, where provided.
Source code in optimade/server/schemas.py 
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def retrieve_queryable_properties(
    schema: type[EntryResource],
    queryable_properties: Optional[Iterable[str]] = None,
    entry_type: Optional[str] = None,
) -> "QueryableProperties":
    """Recursively loops through a pydantic model, returning a dictionary of all the
    OPTIMADE-queryable properties of that model.

    Parameters:
        schema: The pydantic model.
        queryable_properties: The list of properties to find in the schema.
        entry_type: An optional entry type for the model. Will be used to
            lookup schemas for any config-defined fields.

    Returns:
        A flat dictionary with properties as keys, containing the field
        description, unit, sortability, support level, queryability
        and type, where provided.

    """
    properties: "QueryableProperties" = {}
    for name, value in schema.model_fields.items():
        # Proceed if the field (name) is given explicitly in the queryable_properties
        # list or if the queryable_properties list is empty (i.e., all properties are
        # requested)
        if not queryable_properties or name in queryable_properties:
            if name in properties:
                continue

            # If the field is another data model, "unpack" it by recursively calling
            # this function.
            # But first, we need to "unpack" the annotation, getting in behind any
            # Optional, Union, or Annotated types.
            annotation = _get_origin_type(value.annotation)

            if annotation not in (None, NoneType) and issubclass(annotation, BaseModel):
                sub_queryable_properties = list(annotation.model_fields)  # type: ignore[attr-defined]
                properties.update(
                    retrieve_queryable_properties(annotation, sub_queryable_properties)
                )

            properties[name] = {"description": value.description or ""}

            # Update schema with extension keys, provided they are not None
            for key in (
                "x-optimade-unit",
                "x-optimade-queryable",
                "x-optimade-support",
            ):
                if (
                    value.json_schema_extra
                    and value.json_schema_extra.get(key) is not None
                ):
                    properties[name][
                        key.replace("x-optimade-", "")  # type: ignore[index]
                    ] = value.json_schema_extra[key]

            # All properties are sortable with the MongoDB backend.
            # While the result for sorting lists may not be as expected, they are still sorted.
            properties[name]["sortable"] = (
                value.json_schema_extra.get("x-optimade-sortable", True)
                if value.json_schema_extra
                else True
            )

            # Try to get OpenAPI-specific "format" if possible, else get "type"; a mandatory OpenAPI key.
            json_schema = TypeAdapter(annotation).json_schema(mode="validation")

            properties[name]["type"] = DataType.from_json_type(
                json_schema.get("format", json_schema.get("type"))
            )

    # If specified, check the config for any additional well-described provider fields
    if entry_type:
        from optimade.server.config import CONFIG

        described_provider_fields = [
            field
            for field in CONFIG.provider_fields.get(entry_type, {})  # type: ignore[call-overload]
            if isinstance(field, dict)
        ]
        for field in described_provider_fields:
            name = (
                f"_{CONFIG.provider.prefix}_{field['name']}"
                if not field["name"].startswith("_")
                else field["name"]
            )
            properties[name] = {k: field[k] for k in field if k != "name"}
            properties[name]["sortable"] = field.get("sortable", True)

    # Remove JSON fields mistaken as properties
    non_property_fields = ["attributes", "relationships"]
    for non_property_field in non_property_fields:
        if non_property_field in properties:
            del properties[non_property_field]

    return properties