Added dataset oprations to fastapi api.

nomad/app_fastapi/main.py

@@ -23,7 +23,7 @@ import traceback
 
 from nomad import config, utils
 from nomad.app import app as flask_app
-from nomad.app_fastapi.routers import users, entries, auth
+from nomad.app_fastapi.routers import users, entries, auth, datasets
 
 
 logger = utils.get_logger(__name__)
@@ -144,5 +144,6 @@ async def unicorn_exception_handler(request: Request, e: Exception):
 app.include_router(auth.router, prefix='/api/v1/auth')
 app.include_router(users.router, prefix='/api/v1/users')
 app.include_router(entries.router, prefix='/api/v1/entries')
+app.include_router(datasets.router, prefix='/api/v1/datasets')
 
 app.mount('/', WSGIMiddleware(flask_app))

nomad/app_fastapi/models.py

@@ -33,15 +33,11 @@ from nomad.app_fastapi.utils import parameter_dependency_from_model
 from nomad.metainfo.search_extension import metrics, search_quantities
 
 
-class User(BaseModel):
-    user_id: str
-    email: Optional[str] = None
-    first_name: Optional[str] = None
-    last_name: Optional[str] = None
+User = datamodel.User.m_def.a_pydantic.model
 
 
+calc_id = 'calc_id'
 Metric = enum.Enum('Metric', {name: name for name in metrics})  # type: ignore
-Quantity = enum.Enum('Quantity', {name: name for name in search_quantities})  # type: ignore
 AggregateableQuantity = enum.Enum('AggregateableQuantity', {  # type: ignore
     name: name for name in search_quantities
     if search_quantities[name].aggregateable})
@@ -441,33 +437,32 @@ class Pagination(BaseModel):
 
     size: Optional[int] = Field(
         10, description=strip('''
-            The page size, e.g. the maximum number of entries contained in one response.
-            A `size` of 0 will omit any results; this is useful, when there is only
-            interest in other data, e.g. `aggregations` or `statistics`.
+            The page size, e.g. the maximum number of items contained in one response.
+            A `size` of 0 will omit any results.
         '''))
-    order_by: Optional[Quantity] = Field(
-        Quantity.calc_id,  # type: ignore
+    order_by: Optional[str] = Field(
+        calc_id,  # type: ignore
         description=strip('''
-            The search results are ordered by the values of this quantity. The response
+            The results are ordered by the values of this field. The response
             either contains the first `size` value or the next `size` values after `after`.
         '''))
     order: Optional[Direction] = Field(
         Direction.asc, description=strip('''
-            The order direction of the search results based on `order_by`. Its either
+            The order direction of the results based on `order_by`. Its either
             ascending `asc` or decending `desc`.
         '''))
     after: Optional[str] = Field(
         None, description=strip('''
             A request for the page after this value, i.e. the next `size` values behind `after`.
-            This depends on the `order_by` and the potentially used aggregation.
+            This depends on the `order_by`.
             Each response contains the `after` value for the *next* request following
             the defined order.
 
-            The after value and its type depends on the `order_by` quantity and its type.
-            The after value will always be a string encoded value. The after value will
-            also contain the entry id as a *tie breaker*, if
-            `order_by` is not the entry's id. The *tie breaker* will be `:` separated, e.g.
-            `<value>:<id>`.
+            The after value and its type depends on the API operation and potentially on
+            the `order_by` field and its type.
+            The after value will always be a string encoded value. It might be an `order_by` value, or an index.
+            The after value might contain an id as *tie breaker*, if `order_by` is not the unique.
+            The *tie breaker* will be `:` separated, e.g. `<value>:<id>`.
         '''))
 
     @validator('order_by')
@@ -475,8 +470,8 @@ class Pagination(BaseModel):
         if order_by is None:
             return order_by
 
-        assert order_by.value in search_quantities, 'order_by must be a valid search quantity'
-        quantity = search_quantities[order_by.value]
+        assert order_by in search_quantities, 'order_by must be a valid search quantity'
+        quantity = search_quantities[order_by]
         assert quantity.definition.is_scalar, 'the order_by quantity must be a scalar'
         return order_by
 
@@ -487,8 +482,8 @@ class Pagination(BaseModel):
 
     @validator('after')
     def validate_after(cls, after, values):  # pylint: disable=no-self-argument
-        order_by = values.get('order_by', Quantity.calc_id)
-        if after is not None and order_by is not None and order_by != Quantity.calc_id and ':' not in after:
+        order_by = values.get('order_by', calc_id)
+        if after is not None and order_by is not None and order_by != calc_id and ':' not in after:
             after = '%s:' % after
         return after
 
@@ -498,7 +493,7 @@ pagination_parameters = parameter_dependency_from_model(
 
 
 class AggregationPagination(Pagination):
-    order_by: Optional[Quantity] = Field(
+    order_by: Optional[str] = Field(
         None, description=strip('''
         The search results are ordered by the values of this quantity. The response
         either contains the first `size` value or the next `size` values after `after`.

nomad/app_fastapi/routers/datasets.py

+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+from typing import Optional, List
+from fastapi import APIRouter, Depends, Query as FastApiQuery, Path, HTTPException, status
+from pydantic import BaseModel, Field
+from datetime import datetime
+import enum
+
+from nomad import utils, datamodel
+from nomad.utils import strip, create_uuid
+from nomad.datamodel import Dataset as DatasetDefinitionCls
+from nomad.search import search
+from nomad.doi import DOI
+
+from nomad.app_fastapi.routers.auth import get_required_user
+from nomad.app_fastapi.utils import create_responses
+from nomad.app_fastapi.models import (
+    pagination_parameters, Pagination, PaginationResponse, Query,
+    HTTPExceptionModel, User, Direction, MetadataRequired)
+
+from .entries import _do_exaustive_search
+
+
+router = APIRouter()
+default_tag = 'datasets'
+
+logger = utils.get_logger(__name__)
+
+
+_bad_id_response = status.HTTP_404_NOT_FOUND, {
+    'model': HTTPExceptionModel,
+    'description': strip('''
+        Dataset not found. The given id does not match any dataset.''')}
+
+_bad_user_response = status.HTTP_401_UNAUTHORIZED, {
+    'model': HTTPExceptionModel,
+    'description': strip('''
+        The dataset can only be edited by the user who created the dataset.''')}
+
+_bad_dataset_type_response = status.HTTP_400_BAD_REQUEST, {
+    'model': HTTPExceptionModel,
+    'description': strip('''
+        Only dataset with type 'foreign' can be edited. To edit 'owned' datasets,
+        edit the entries in the dataset.''')}
+
+_bad_owned_dataset_response = status.HTTP_400_BAD_REQUEST, {
+    'model': HTTPExceptionModel,
+    'description': strip('''
+        The requested action cannot be performed for this type of dataset.
+        Owned datasets can only have entries that where uploaded by the user that
+        creates the dataset.
+    ''')}
+
+_existing_name_response = status.HTTP_400_BAD_REQUEST, {
+    'model': HTTPExceptionModel,
+    'description': strip('''
+        The chosen dataset name is already taken. Datesets of the same user must have a
+        unique name.
+    ''')}
+
+_dataset_is_fixed_response = status.HTTP_400_BAD_REQUEST, {
+    'model': HTTPExceptionModel,
+    'description': strip('''
+        The dataset already as a DOI and cannot be changed anymore.
+    ''')}
+
+
+Dataset = datamodel.Dataset.m_def.a_pydantic.model
+
+
+class DatasetsResponse(BaseModel):
+    pagination: PaginationResponse = Field(None)
+    data: List[Dataset] = Field(None)  # type: ignore
+
+
+class DatasetResponse(BaseModel):
+    dataset_id: str = Field(..., description=strip('''The unique dataset id. '''))
+    data: Dataset = Field()  # type: ignore
+
+
+class DatasetType(str, enum.Enum):
+    owned = 'owned',
+    foreign = 'foreign'
+
+
+class DatasetCreate(BaseModel):  # type: ignore
+    name: Optional[str] = Field(None, description='The new name for the dataset.')
+    dataset_type: Optional[DatasetType] = Field(None)
+    query: Optional[Query] = Field(None)
+    entries: Optional[List[str]] = Field(None)
+
+
+@router.get(
+    '/', tags=[default_tag],
+    summary='Get a list of datasets',
+    response_model=DatasetsResponse,
+    response_model_exclude_unset=True,
+    response_model_exclude_none=True)
+async def get_datasets(
+        name: str = FastApiQuery(None),
+        user_id: str = FastApiQuery(None),
+        dataset_type: str = FastApiQuery(None),
+        pagination: Pagination = Depends(pagination_parameters)):
+    '''
+    Retrieves all datasets that match the given criteria.
+    '''
+    mongodb_objects = DatasetDefinitionCls.m_def.a_mongo.objects
+    query_params = dict(name=name, user_id=user_id, dataset_type=dataset_type)
+    query_params = {k: v for k, v in query_params.items() if v is not None}
+    mongodb_query = mongodb_objects(**query_params)
+
+    order_by = pagination.order_by if pagination.order_by is not None else 'dataset_id'
+    if pagination.order == Direction.desc:
+        order_by = '-' + order_by
+
+    mongodb_query = mongodb_query.order_by(order_by)
+
+    start = 0
+    if pagination.after is not None:
+        start = int(pagination.after)
+    end = start + pagination.size
+
+    pagination_response = PaginationResponse(
+        total=mongodb_query.count(),
+        next_after=str(end),
+        **pagination.dict())  # type: ignore
+
+    return {
+        'pagination': pagination_response,
+        'data': list(mongodb_query[start:end])}
+
+
+@router.get(
+    '/{dataset_id}', tags=[default_tag],
+    summary='Get a list of datasets',
+    response_model=DatasetResponse,
+    responses=create_responses(_bad_id_response),
+    response_model_exclude_unset=True,
+    response_model_exclude_none=True)
+async def get_dataset(
+        dataset_id: str = Path(..., description='The unique dataset id of the dataset to retrieve.')):
+    '''
+    Retrieves the dataset with the given id.
+    '''
+    mongodb_objects = DatasetDefinitionCls.m_def.a_mongo.objects
+    dataset = mongodb_objects(dataset_id=dataset_id).first()
+
+    if dataset is None:
+        raise HTTPException(
+            status_code=status.HTTP_404_NOT_FOUND,
+            detail='The dataset with the given id does not exist.')
+
+    return {
+        'dataset_id': dataset_id,
+        'data': dataset}
+
+
+@router.post(
+    '/', tags=[default_tag],
+    summary='Create a new dataset',
+    response_model=DatasetResponse,
+    responses=create_responses(_existing_name_response, _bad_dataset_type_response),
+    response_model_exclude_unset=True,
+    response_model_exclude_none=True)
+async def post_datasets(
+        create: DatasetCreate, user: User = Depends(get_required_user)):
+    '''
+    Create a new dataset.
+    '''
+
+    now = datetime.now()
+    dataset_type = create.dataset_type if create.dataset_type is not None else 'owned'
+
+    # check if name already exists
+    existing_dataset = DatasetDefinitionCls.m_def.a_mongo.objects(
+        user_id=user.user_id, name=create.name).first()
+    if existing_dataset is not None:
+        raise HTTPException(
+            status_code=_existing_name_response[0],
+            detail=_existing_name_response[1]['description'])
+
+    # create dataset
+    dataset = DatasetDefinitionCls(
+        dataset_id=create_uuid(),
+        name=create.name,
+        user_id=user.user_id,
+        created=now,
+        modified=now,
+        dataset_type=dataset_type)
+
+    if dataset_type == 'owned':
+        raise HTTPException(
+            status_code=_bad_dataset_type_response[0],
+            detail=_bad_dataset_type_response[1]['description'])
+
+    # get all entry ids
+    if create.query is not None:
+        entries = _do_exaustive_search(
+            owner='public', query=create.query, user=user,
+            include=['calc_id'])
+        dataset.entries = [entry['calc_id'] for entry in entries]
+    elif create.entries is not None:
+        dataset.entries = create.entries
+
+    dataset.a_mongo.create()
+
+    return {
+        'dataset_id': dataset.dataset_id,
+        'data': dataset}
+
+
+@router.delete(
+    '/{dataset_id}', tags=[default_tag],
+    summary='Delete a dataset',
+    response_model=DatasetResponse,
+    responses=create_responses(_bad_id_response, _dataset_is_fixed_response, _bad_user_response, _bad_dataset_type_response),
+    response_model_exclude_unset=True,
+    response_model_exclude_none=True)
+async def delete_dataset(
+        dataset_id: str = Path(..., description='The unique dataset id of the dataset to delete.'),
+        user: User = Depends(get_required_user)):
+    '''
+    Delete an dataset.
+    '''
+
+    dataset = DatasetDefinitionCls.m_def.a_mongo.objects(dataset_id=dataset_id).first()
+    if dataset is None:
+        raise HTTPException(
+            status_code=_bad_id_response[0],
+            detail=_bad_id_response[1]['description'])
+
+    if dataset.doi is not None:
+        raise HTTPException(
+            status_code=_existing_name_response[0],
+            detail=_dataset_is_fixed_response[1]['description'])
+
+    if dataset.user_id != user.user_id:
+        raise HTTPException(
+            status_code=_bad_user_response[0],
+            detail=_bad_user_response[1]['description'])
+
+    if dataset.dataset_type == 'owned':
+        raise HTTPException(
+            status_code=_bad_dataset_type_response[0],
+            detail=_bad_dataset_type_response[1]['description'])
+
+    dataset.delete()
+
+    return {
+        'dataset_id': dataset.dataset_id,
+        'data': dataset}
+
+
+@router.post(
+    '/{dataset_id}/doi', tags=[default_tag],
+    summary='Assign a DOI to a dataset',
+    response_model=DatasetResponse,
+    responses=create_responses(_bad_id_response, _dataset_is_fixed_response, _bad_user_response),
+    response_model_exclude_unset=True,
+    response_model_exclude_none=True)
+async def assign_doi(
+        dataset_id: str = Path(..., description='The unique dataset id of the dataset to delete.'),
+        user: User = Depends(get_required_user)):
+    '''
+    Assign a DOI to a dataset.
+    '''
+
+    dataset = DatasetDefinitionCls.m_def.a_mongo.objects(dataset_id=dataset_id).first()
+    if dataset is None:
+        raise HTTPException(
+            status_code=_bad_id_response[0],
+            detail=_bad_id_response[1]['description'])
+
+    if dataset.doi is not None:
+        raise HTTPException(
+            status_code=_existing_name_response[0],
+            detail=_dataset_is_fixed_response[1]['description'])
+
+    if dataset.user_id != user.user_id:
+        raise HTTPException(
+            status_code=_bad_user_response[0],
+            detail=_bad_user_response[1]['description'])
+
+    doi = DOI.create(title='NOMAD dataset: %s' % dataset.name, user=user)
+    doi.create_draft()
+    doi.make_findable()
+
+    dataset.doi = doi.doi
+
+    dataset.save()
+
+    return {
+        'dataset_id': dataset.dataset_id,
+        'data': dataset}

nomad/datamodel/datamodel.py

@@ -28,6 +28,7 @@ from nomad.metainfo.search_extension import Search
 from nomad.metainfo.elastic_extension import ElasticDocument
 from nomad.metainfo.mongoengine_extension import Mongo, MongoDocument
 from nomad.datamodel.metainfo.common_dft import FastAccess
+from nomad.metainfo.pydantic_extension import PydanticModel
 
 from .dft import DFTMetadata
 from .ems import EMSMetadata
@@ -91,6 +92,8 @@ class User(Author):
         is_admin: Bool that indicated, iff the user the use admin user
     '''
 
+    m_def = metainfo.Section(a_pydantic=PydanticModel())
+
     user_id = metainfo.Quantity(
         type=str,
         a_search=Search())
@@ -183,8 +186,14 @@ class Dataset(metainfo.MSection):
         pid: The original NOMAD CoE Repository dataset PID. Old DOIs still reference
             datasets based on this id. Is not used for new datasets.
         created: The date when the dataset was first created.
+        modified: The date when the dataset was last modified. An owned dataset can only
+            be extended after a DOI was assigned. A foreign dataset cannot be changed
+            once a DOI was assigned.
+        dataset_type: The type determined if a dataset is owned, i.e. was created by
+            the uploader/owner of the contained entries; or if a dataset is foreign,
+            i.e. it was created by someone not necessarily related to the entries.
     '''
-    m_def = metainfo.Section(a_mongo=MongoDocument())
+    m_def = metainfo.Section(a_mongo=MongoDocument(), a_pydantic=PydanticModel())
 
     dataset_id = metainfo.Quantity(
         type=str,
@@ -208,6 +217,14 @@ class Dataset(metainfo.MSection):
         type=metainfo.Datetime,
         a_mongo=Mongo(index=True),
         a_search=Search())
+    modified = metainfo.Quantity(
+        type=metainfo.Datetime,
+        a_mongo=Mongo(index=True),
+        a_search=Search())
+    dataset_type = metainfo.Quantity(
+        type=metainfo.MEnum('owned', 'foreign'),
+        a_mongo=Mongo(index=True),
+        a_search=Search())
 
 
 class DatasetReference(metainfo.Reference):

nomad/metainfo/flask_extension.py

@@ -20,7 +20,7 @@ from flask_restplus import fields
 
 from nomad.app.common import RFC3339DateTime
 
-from .metainfo import Section, Quantity, Datetime, Capitalized
+from .metainfo import Section, Quantity, Datetime, Capitalized, MEnum
 
 
 def field(quantity: Quantity):
@@ -36,6 +36,8 @@ def field(quantity: Quantity):
         field = fields.Boolean
     elif quantity.type == Datetime:
         field = RFC3339DateTime
+    elif isinstance(quantity.type, MEnum):
+        field = fields.String
     else:
         raise NotImplementedError
 

nomad/metainfo/mongoengine_extension.py

@@ -35,7 +35,9 @@ sections from mongoengine. The annotation key is 'mongo'.
 
 from typing import Any, Dict, List
 
-from .metainfo import DefinitionAnnotation, SectionAnnotation, Annotation, MSection, Datetime, Quantity
+from .metainfo import (
+    DefinitionAnnotation, SectionAnnotation, Annotation, MSection, Datetime, Quantity,
+    MEnum)
 
 
 class Mongo(DefinitionAnnotation):
@@ -99,6 +101,8 @@ class MongoDocument(SectionAnnotation):
                 field = me.BooleanField
             elif quantity.type == Datetime:
                 field = me.DateTimeField
+            elif isinstance(quantity.type, MEnum):
+                field = me.StringField
             else:
                 raise NotImplementedError
 

nomad/metainfo/pydantic_extension.py

+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#   http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an"AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+'''
+Allows to create pydantic models from section definitions.
+'''
+
+from typing import cast
+from pydantic import create_model, Field, BaseConfig
+from datetime import datetime
+
+from .metainfo import DefinitionAnnotation, Definition, Section, Quantity, Datetime, MEnum, Capitalized
+
+
+class _OrmConfig(BaseConfig):
+    orm_mode = True
+
+
+class PydanticModel(DefinitionAnnotation):
+    '''
+    This annotation class can be used to extend metainfo sections. It will create a
+    pydantic model from the section definition. Its a SectionAnnotation and allows
+    to create pydantic model instances from section instances.
+
+    Attributes:
+        model: The pydantic model that represents the section defintion.
+    '''
+    def __init__(self):
+        self.model = None
+
+    def to_pydantic(self, section):
+        ''' Returns the pydantic model instance for the given section. '''
+        return self.model.from_orm(section)
+
+    def init_annotation(self, definition: Definition):
+        section_definition = cast(Section, definition)
+        name = section_definition.name
+
+        def create_field(quantity: Quantity):
+            pydantic_type: type = None
+            if quantity.type == Datetime:
+                pydantic_type = datetime
+            elif isinstance(quantity.type, MEnum):
+                pydantic_type = str
+            elif quantity.type == Capitalized:
+                pydantic_type = str
+            else:
+                pydantic_type = quantity.type
+
+            return pydantic_type, Field(quantity.default, description=quantity.description)
+
+        fields = {
+            name: create_field(quantity)
+            for name, quantity in section_definition.all_quantities.items()
+        }
+
+        self.model = create_model(name, __config__=_OrmConfig, **fields)

nomad/search.py

@@ -956,9 +956,9 @@ def _api_to_es_aggregation(es_search: Search, name: str, agg: Aggregation) -> A:
     if order_by is None:
         composite = dict(sources={name: terms}, size=agg.pagination.size)
     else:
-        order_quantity = search_quantities[order_by.value]
+        order_quantity = search_quantities[order_by]
         sort_terms = A('terms', field=order_quantity.search_field, order=agg.pagination.order.value)
-        composite = dict(sources=[{order_by.value: sort_terms}, {quantity.name: terms}], size=agg.pagination.size)
+        composite = dict(sources=[{order_by: sort_terms}, {quantity.name: terms}], size=agg.pagination.size)
 
     if agg.pagination.after is not None:
         if order_by is None:
@@ -1047,7 +1047,7 @@ def search(
     search = Search(