queries

Pydantic models/schemas for the Queries resource.

QUERY_PARAMETERS = EntryListingQueryParams() module-attribute

Entry listing URL query parameters from the optimade package (EntryListingQueryParams).

EndpointEntryType

Bases: Enum

Entry endpoint resource types, mapping to their pydantic models from the optimade package.

Source code in optimade_gateway/models/queries.py

class EndpointEntryType(Enum):
    """Entry endpoint resource types, mapping to their pydantic models from the
    `optimade` package."""

    REFERENCES = "references"
    STRUCTURES = "structures"

    def get_resource_model(self) -> Union[ReferenceResource, StructureResource]:
        """Get the matching pydantic model for a resource."""
        return {
            "references": ReferenceResource,
            "structures": StructureResource,
        }[self.value]

    def get_response_model(
        self, single: bool = False
    ) -> Union[
        ReferenceResponseMany,
        ReferenceResponseOne,
        StructureResponseMany,
        StructureResponseOne,
    ]:
        """Get the matching pydantic model for a successful response."""
        if single:
            return {
                "references": ReferenceResponseOne,
                "structures": StructureResponseOne,
            }[self.value]
        return {
            "references": ReferenceResponseMany,
            "structures": StructureResponseMany,
        }[self.value]

REFERENCES = 'references' class-attribute

STRUCTURES = 'structures' class-attribute

get_resource_model()

Get the matching pydantic model for a resource.

Source code in optimade_gateway/models/queries.py

def get_resource_model(self) -> Union[ReferenceResource, StructureResource]:
    """Get the matching pydantic model for a resource."""
    return {
        "references": ReferenceResource,
        "structures": StructureResource,
    }[self.value]

get_response_model(single=False)

Get the matching pydantic model for a successful response.

Source code in optimade_gateway/models/queries.py

def get_response_model(
    self, single: bool = False
) -> Union[
    ReferenceResponseMany,
    ReferenceResponseOne,
    StructureResponseMany,
    StructureResponseOne,
]:
    """Get the matching pydantic model for a successful response."""
    if single:
        return {
            "references": ReferenceResponseOne,
            "structures": StructureResponseOne,
        }[self.value]
    return {
        "references": ReferenceResponseMany,
        "structures": StructureResponseMany,
    }[self.value]

EntryResource

Bases: OptimadeEntryResource

Entry Resource ensuring datetimes are not naive.

Source code in optimade_gateway/models/queries.py

class EntryResource(OptimadeEntryResource):
    """Entry Resource ensuring datetimes are not naive."""

    @validator("attributes")
    def ensure_non_naive_datetime(
        cls, value: EntryResourceAttributes
    ) -> EntryResourceAttributes:
        """Set timezone to UTC if datetime is naive."""
        if value.last_modified and value.last_modified.tzinfo is None:
            value.last_modified = value.last_modified.replace(tzinfo=timezone.utc)
        return value

ensure_non_naive_datetime(value)

Set timezone to UTC if datetime is naive.

Source code in optimade_gateway/models/queries.py

@validator("attributes")
def ensure_non_naive_datetime(
    cls, value: EntryResourceAttributes
) -> EntryResourceAttributes:
    """Set timezone to UTC if datetime is naive."""
    if value.last_modified and value.last_modified.tzinfo is None:
        value.last_modified = value.last_modified.replace(tzinfo=timezone.utc)
    return value

GatewayQueryResponse

Bases: Response

Response from a Gateway Query.

Source code in optimade_gateway/models/queries.py

class GatewayQueryResponse(Response):
    """Response from a Gateway Query."""

    data: Dict[str, Union[List[EntryResource], List[Dict[str, Any]]]] = StrictField(
        ..., uniqueItems=True, description="Outputted Data."
    )
    meta: ResponseMeta = StrictField(
        ..., description="A meta object containing non-standard information."
    )
    errors: Optional[List[OptimadeError]] = StrictField(
        [],
        description=(
            "A list of OPTIMADE-specific JSON API error objects, where the field detail "
            "MUST be present."
        ),
        uniqueItems=True,
    )
    included: Optional[Union[List[EntryResource], List[Dict[str, Any]]]] = Field(
        None, uniqueItems=True
    )

    @classmethod
    def _remove_pre_root_validators(cls):
        """Remove `either_data_meta_or_errors_must_be_set` pre root_validator.
        This will always be available through `meta`, and more importantly,
        `errors` should be allowed to be present always for this special response.
        """
        pre_root_validators = []
        for validator_ in cls.__pre_root_validators__:
            if not str(validator_).startswith(
                "<function Response.either_data_meta_or_errors_must_be_set"
            ):
                pre_root_validators.append(validator_)
        cls.__pre_root_validators__ = pre_root_validators

    def __init__(self, **data: Any) -> None:
        """Remove root_validator `either_data_meta_or_errors_must_be_set`."""
        self._remove_pre_root_validators()
        super().__init__(**data)

data: Dict[str, Union[List[EntryResource], List[Dict[str, Any]]]] = StrictField(Ellipsis, uniqueItems=True, description='Outputted Data.') class-attribute

errors: Optional[List[OptimadeError]] = StrictField([], description='A list of OPTIMADE-specific JSON API error objects, where the field detail MUST be present.', uniqueItems=True) class-attribute

included: Optional[Union[List[EntryResource], List[Dict[str, Any]]]] = Field(None, uniqueItems=True) class-attribute

meta: ResponseMeta = StrictField(Ellipsis, description='A meta object containing non-standard information.') class-attribute

__init__(**data)

Remove root_validator either_data_meta_or_errors_must_be_set.

Source code in optimade_gateway/models/queries.py

def __init__(self, **data: Any) -> None:
    """Remove root_validator `either_data_meta_or_errors_must_be_set`."""
    self._remove_pre_root_validators()
    super().__init__(**data)

OptimadeQueryParameters

Bases: BaseModel

Common OPTIMADE entry listing endpoint query parameters.

Source code in optimade_gateway/models/queries.py

class OptimadeQueryParameters(BaseModel):
    """Common OPTIMADE entry listing endpoint query parameters."""

    filter: Optional[str] = Field(
        QUERY_PARAMETERS.filter.default,
        description=QUERY_PARAMETERS.filter.description,
    )
    response_format: Optional[str] = Field(
        QUERY_PARAMETERS.response_format.default,
        description=QUERY_PARAMETERS.response_format.description,
    )
    email_address: Optional[EmailStr] = Field(
        QUERY_PARAMETERS.email_address.default,
        description=QUERY_PARAMETERS.email_address.description,
    )
    response_fields: Optional[str] = Field(
        QUERY_PARAMETERS.response_fields.default,
        description=QUERY_PARAMETERS.response_fields.description,
        regex=QUERY_PARAMETERS.response_fields.regex,
    )
    sort: Optional[str] = Field(
        QUERY_PARAMETERS.sort.default,
        description=QUERY_PARAMETERS.sort.description,
        regex=QUERY_PARAMETERS.sort.regex,
    )
    page_limit: Optional[int] = Field(
        QUERY_PARAMETERS.page_limit.default,
        description=QUERY_PARAMETERS.page_limit.description,
        ge=QUERY_PARAMETERS.page_limit.ge,
    )
    page_offset: Optional[int] = Field(
        QUERY_PARAMETERS.page_offset.default,
        description=QUERY_PARAMETERS.page_offset.description,
        ge=QUERY_PARAMETERS.page_offset.ge,
    )
    page_number: Optional[int] = Field(
        QUERY_PARAMETERS.page_number.default,
        description=QUERY_PARAMETERS.page_number.description,
        ge=QUERY_PARAMETERS.page_number.ge,
    )
    page_cursor: Optional[int] = Field(
        QUERY_PARAMETERS.page_cursor.default,
        description=QUERY_PARAMETERS.page_cursor.description,
        ge=QUERY_PARAMETERS.page_cursor.ge,
    )
    page_above: Optional[int] = Field(
        QUERY_PARAMETERS.page_above.default,
        description=QUERY_PARAMETERS.page_above.description,
        ge=QUERY_PARAMETERS.page_above.ge,
    )
    page_below: Optional[int] = Field(
        QUERY_PARAMETERS.page_below.default,
        description=QUERY_PARAMETERS.page_below.description,
        ge=QUERY_PARAMETERS.page_below.ge,
    )
    include: Optional[str] = Field(
        QUERY_PARAMETERS.include.default,
        description=QUERY_PARAMETERS.include.description,
    )

email_address: Optional[EmailStr] = Field(QUERY_PARAMETERS.email_address.default, description=QUERY_PARAMETERS.email_address.description) class-attribute

filter: Optional[str] = Field(QUERY_PARAMETERS.filter.default, description=QUERY_PARAMETERS.filter.description) class-attribute

include: Optional[str] = Field(QUERY_PARAMETERS.include.default, description=QUERY_PARAMETERS.include.description) class-attribute

page_above: Optional[int] = Field(QUERY_PARAMETERS.page_above.default, description=QUERY_PARAMETERS.page_above.description, ge=QUERY_PARAMETERS.page_above.ge) class-attribute

page_below: Optional[int] = Field(QUERY_PARAMETERS.page_below.default, description=QUERY_PARAMETERS.page_below.description, ge=QUERY_PARAMETERS.page_below.ge) class-attribute

page_cursor: Optional[int] = Field(QUERY_PARAMETERS.page_cursor.default, description=QUERY_PARAMETERS.page_cursor.description, ge=QUERY_PARAMETERS.page_cursor.ge) class-attribute

page_limit: Optional[int] = Field(QUERY_PARAMETERS.page_limit.default, description=QUERY_PARAMETERS.page_limit.description, ge=QUERY_PARAMETERS.page_limit.ge) class-attribute

page_number: Optional[int] = Field(QUERY_PARAMETERS.page_number.default, description=QUERY_PARAMETERS.page_number.description, ge=QUERY_PARAMETERS.page_number.ge) class-attribute

page_offset: Optional[int] = Field(QUERY_PARAMETERS.page_offset.default, description=QUERY_PARAMETERS.page_offset.description, ge=QUERY_PARAMETERS.page_offset.ge) class-attribute

response_fields: Optional[str] = Field(QUERY_PARAMETERS.response_fields.default, description=QUERY_PARAMETERS.response_fields.description, regex=QUERY_PARAMETERS.response_fields.regex) class-attribute

response_format: Optional[str] = Field(QUERY_PARAMETERS.response_format.default, description=QUERY_PARAMETERS.response_format.description) class-attribute

sort: Optional[str] = Field(QUERY_PARAMETERS.sort.default, description=QUERY_PARAMETERS.sort.description, regex=QUERY_PARAMETERS.sort.regex) class-attribute

QueryCreate

Bases: EntryResourceCreate, QueryResourceAttributes

Model for creating new Query resources in the MongoDB

Source code in optimade_gateway/models/queries.py

class QueryCreate(EntryResourceCreate, QueryResourceAttributes):
    """Model for creating new Query resources in the MongoDB"""

    state: Optional[QueryState]  # type: ignore[assignment]
    endpoint: Optional[EndpointEntryType]  # type: ignore[assignment]

    @validator("query_parameters")
    def sort_not_supported(
        cls, value: OptimadeQueryParameters
    ) -> OptimadeQueryParameters:
        """Warn and reset value if `sort` is supplied."""
        if value.sort:
            warnings.warn(SortNotSupported())
            value.sort = None
        return value

endpoint: Optional[EndpointEntryType] class-attribute

state: Optional[QueryState] class-attribute

sort_not_supported(value)

Warn and reset value if sort is supplied.

Source code in optimade_gateway/models/queries.py

@validator("query_parameters")
def sort_not_supported(
    cls, value: OptimadeQueryParameters
) -> OptimadeQueryParameters:
    """Warn and reset value if `sort` is supplied."""
    if value.sort:
        warnings.warn(SortNotSupported())
        value.sort = None
    return value

QueryResource

Bases: EntryResource

OPTIMADE query resource for a gateway

Source code in optimade_gateway/models/queries.py

class QueryResource(EntryResource):
    """OPTIMADE query resource for a gateway"""

    type: str = Field(
        "queries",
        const=True,
        description="The name of the type of an entry.",
        regex="^queries$",
    )
    attributes: QueryResourceAttributes

    async def response_as_optimade(
        self,
        url: Optional[
            Union[urllib.parse.ParseResult, urllib.parse.SplitResult, StarletteURL, str]
        ] = None,
    ) -> Union[EntryResponseMany, ErrorResponse]:
        """Return `attributes.response` as a valid OPTIMADE entry listing response.

        Note, this method disregards the state of the query and will simply return the
        query results as they currently are (if there are any at all).

        Parameters:
            url: Optionally, update the `meta.query.representation` value with this.

        Returns:
            A valid OPTIMADE entry-listing response according to the
            [OPTIMADE specification](https://github.com/Materials-Consortia/OPTIMADE/blob/master/optimade.rst#entry-listing-endpoints)
            or an error response, if errors were returned or occurred during the query.

        """
        from optimade.server.routers.utils import (  # pylint: disable=import-outside-toplevel
            meta_values,
        )

        async def _update_id(
            entry_: Union[EntryResource, Dict[str, Any]], database_provider_: str
        ) -> Union[EntryResource, Dict[str, Any]]:
            """Internal utility function to prepend the entries' `id` with
            `provider/database/`.

            Parameters:
                entry_: The entry as a model or a dictionary.
                database_provider_: `provider/database` string.

            Returns:
                The entry with an updated `id` value.

            """
            if isinstance(entry_, dict):
                _entry = deepcopy(entry_)
                _entry["id"] = f"{database_provider_}/{entry_['id']}"
            else:
                _entry = entry_.copy(deep=True)
                _entry.id = f"{database_provider_}/{entry_.id}"  # type: ignore[union-attr]
            return _entry

        if not self.attributes.response:
            # The query has not yet been initiated
            return ErrorResponse(
                errors=[
                    {
                        "detail": (
                            "Can not return as a valid OPTIMADE response as the query has"
                            " not yet been initialized."
                        ),
                        "id": "OPTIMADE_GATEWAY_QUERY_NOT_INITIALIZED",
                    }
                ],
                meta=meta_values(
                    url=url or f"/queries/{self.id}?",
                    data_returned=0,
                    data_available=0,
                    more_data_available=False,
                    schema=CONFIG.schema_url,
                ),
            )

        meta_ = self.attributes.response.meta

        if url:
            meta_ = meta_.dict(exclude_unset=True)
            for repeated_key in (
                "query",
                "api_version",
                "time_stamp",
                "provider",
                "implementation",
            ):
                meta_.pop(repeated_key, None)
            meta_ = meta_values(url=url, **meta_)

        # Error response
        if self.attributes.response.errors:
            return ErrorResponse(
                errors=self.attributes.response.errors,
                meta=meta_,
            )

        # Data response
        results = []
        for database_provider, entries in self.attributes.response.data.items():
            results.extend(
                [await _update_id(entry, database_provider) for entry in entries]
            )

        return self.attributes.endpoint.get_response_model()(
            data=results,
            meta=meta_,
            links=self.attributes.response.links,
        )

attributes: QueryResourceAttributes class-attribute

type: str = Field('queries', const=True, description='The name of the type of an entry.', regex='^queries$') class-attribute

response_as_optimade(url=None) async

Return attributes.response as a valid OPTIMADE entry listing response.

Note, this method disregards the state of the query and will simply return the query results as they currently are (if there are any at all).

Parameters:

Name	Type	Description	Default
url	Optional[Union[urllib.parse.ParseResult, urllib.parse.SplitResult, StarletteURL, str]]	Optionally, update the meta.query.representation value with this.	None

Returns:

Type	Description
Union[EntryResponseMany, ErrorResponse]	A valid OPTIMADE entry-listing response according to the
Union[EntryResponseMany, ErrorResponse]	OPTIMADE specification
Union[EntryResponseMany, ErrorResponse]	or an error response, if errors were returned or occurred during the query.

Source code in optimade_gateway/models/queries.py

async def response_as_optimade(
    self,
    url: Optional[
        Union[urllib.parse.ParseResult, urllib.parse.SplitResult, StarletteURL, str]
    ] = None,
) -> Union[EntryResponseMany, ErrorResponse]:
    """Return `attributes.response` as a valid OPTIMADE entry listing response.

    Note, this method disregards the state of the query and will simply return the
    query results as they currently are (if there are any at all).

    Parameters:
        url: Optionally, update the `meta.query.representation` value with this.

    Returns:
        A valid OPTIMADE entry-listing response according to the
        [OPTIMADE specification](https://github.com/Materials-Consortia/OPTIMADE/blob/master/optimade.rst#entry-listing-endpoints)
        or an error response, if errors were returned or occurred during the query.

    """
    from optimade.server.routers.utils import (  # pylint: disable=import-outside-toplevel
        meta_values,
    )

    async def _update_id(
        entry_: Union[EntryResource, Dict[str, Any]], database_provider_: str
    ) -> Union[EntryResource, Dict[str, Any]]:
        """Internal utility function to prepend the entries' `id` with
        `provider/database/`.

        Parameters:
            entry_: The entry as a model or a dictionary.
            database_provider_: `provider/database` string.

        Returns:
            The entry with an updated `id` value.

        """
        if isinstance(entry_, dict):
            _entry = deepcopy(entry_)
            _entry["id"] = f"{database_provider_}/{entry_['id']}"
        else:
            _entry = entry_.copy(deep=True)
            _entry.id = f"{database_provider_}/{entry_.id}"  # type: ignore[union-attr]
        return _entry

    if not self.attributes.response:
        # The query has not yet been initiated
        return ErrorResponse(
            errors=[
                {
                    "detail": (
                        "Can not return as a valid OPTIMADE response as the query has"
                        " not yet been initialized."
                    ),
                    "id": "OPTIMADE_GATEWAY_QUERY_NOT_INITIALIZED",
                }
            ],
            meta=meta_values(
                url=url or f"/queries/{self.id}?",
                data_returned=0,
                data_available=0,
                more_data_available=False,
                schema=CONFIG.schema_url,
            ),
        )

    meta_ = self.attributes.response.meta

    if url:
        meta_ = meta_.dict(exclude_unset=True)
        for repeated_key in (
            "query",
            "api_version",
            "time_stamp",
            "provider",
            "implementation",
        ):
            meta_.pop(repeated_key, None)
        meta_ = meta_values(url=url, **meta_)

    # Error response
    if self.attributes.response.errors:
        return ErrorResponse(
            errors=self.attributes.response.errors,
            meta=meta_,
        )

    # Data response
    results = []
    for database_provider, entries in self.attributes.response.data.items():
        results.extend(
            [await _update_id(entry, database_provider) for entry in entries]
        )

    return self.attributes.endpoint.get_response_model()(
        data=results,
        meta=meta_,
        links=self.attributes.response.links,
    )

QueryResourceAttributes

Bases: EntryResourceAttributes

Attributes for an OPTIMADE gateway query.

Source code in optimade_gateway/models/queries.py

class QueryResourceAttributes(EntryResourceAttributes):
    """Attributes for an OPTIMADE gateway query."""

    gateway_id: str = Field(
        ...,
        description="The OPTIMADE gateway ID for this query.",
    )
    query_parameters: OptimadeQueryParameters = Field(
        ...,
        description=(
            "OPTIMADE query parameters for entry listing endpoints used for this query."
        ),
        type="object",
    )
    state: QueryState = Field(
        QueryState.CREATED,
        description="Current state of Gateway Query.",
        title="State",
        type="enum",
    )
    response: Optional[GatewayQueryResponse] = Field(
        None,
        description="Response from gateway query.",
    )
    endpoint: EndpointEntryType = Field(
        EndpointEntryType.STRUCTURES,
        description="The entry endpoint queried, e.g., 'structures'.",
        title="Endpoint",
        type="enum",
    )

    @validator("endpoint")
    def only_allow_structures(cls, value: EndpointEntryType) -> EndpointEntryType:
        """Temporarily only allow queries to "structures" endpoints."""
        if value != EndpointEntryType.STRUCTURES:
            raise NotImplementedError(
                'OPTIMADE Gateway temporarily only supports queries to "structures" '
                'endpoints, i.e.: endpoint="structures"'
            )
        return value

endpoint: EndpointEntryType = Field(EndpointEntryType.STRUCTURES, description="The entry endpoint queried, e.g., 'structures'.", title='Endpoint', type='enum') class-attribute

gateway_id: str = Field(Ellipsis, description='The OPTIMADE gateway ID for this query.') class-attribute

query_parameters: OptimadeQueryParameters = Field(Ellipsis, description='OPTIMADE query parameters for entry listing endpoints used for this query.', type='object') class-attribute

response: Optional[GatewayQueryResponse] = Field(None, description='Response from gateway query.') class-attribute

state: QueryState = Field(QueryState.CREATED, description='Current state of Gateway Query.', title='State', type='enum') class-attribute

only_allow_structures(value)

Temporarily only allow queries to "structures" endpoints.

Source code in optimade_gateway/models/queries.py

@validator("endpoint")
def only_allow_structures(cls, value: EndpointEntryType) -> EndpointEntryType:
    """Temporarily only allow queries to "structures" endpoints."""
    if value != EndpointEntryType.STRUCTURES:
        raise NotImplementedError(
            'OPTIMADE Gateway temporarily only supports queries to "structures" '
            'endpoints, i.e.: endpoint="structures"'
        )
    return value

QueryState

Bases: Enum

Enumeration of possible states for a Gateway Query.

The states are enumerated here in the expected evolvement.

Source code in optimade_gateway/models/queries.py

class QueryState(Enum):
    """Enumeration of possible states for a Gateway Query.

    The states are enumerated here in the expected evolvement.
    """

    CREATED = "created"
    STARTED = "started"
    IN_PROGRESS = "in progress"
    FINISHED = "finished"

CREATED = 'created' class-attribute

FINISHED = 'finished' class-attribute

IN_PROGRESS = 'in progress' class-attribute

STARTED = 'started' class-attribute