From fe01c07dfe97bbcd23d3e1f9352b46bc5598d502 Mon Sep 17 00:00:00 2001 From: dbeltran Date: Thu, 18 Sep 2025 15:17:55 +0200 Subject: [PATCH 1/6] first steps towards trajectories endpoint --- docs/api_reference/models/trajectories.md | 5 + .../server/mappers/trajectories.md | 3 + .../server/routers/trajectories.md | 3 + docs/static/default_config.json | 1 + docs/tutorial_trajectories.md | 205 + .../filtertransformers/base_transformer.py | 3 + optimade/filtertransformers/mongo.py | 26 + optimade/models/__init__.py | 2 + optimade/models/entries.py | 8 + optimade/models/responses.py | 17 +- optimade/models/trajectories.py | 527 + optimade/server/config.py | 12 +- optimade/server/data/__init__.py | 1 + optimade/server/data/test_trajectories.json | 100507 +++++++++++++++ .../entry_collections/entry_collections.py | 22 +- optimade/server/entry_collections/mongo.py | 8 +- optimade/server/main.py | 7 +- optimade/server/mappers/__init__.py | 2 + optimade/server/mappers/entries.py | 9 +- optimade/server/mappers/trajectories.py | 170 + optimade/server/query_params.py | 15 + optimade/server/routers/__init__.py | 2 + optimade/server/routers/trajectories.py | 57 + optimade/server/schemas.py | 2 + optimade/validator/config.py | 6 +- optimade/validator/utils.py | 7 + optimade_config.json | 3 + .../test_entry_collections.py | 2 + tests/server/query_params/conftest.py | 1 + 29 files changed, 101617 insertions(+), 16 deletions(-) create mode 100644 docs/api_reference/models/trajectories.md create mode 100644 docs/api_reference/server/mappers/trajectories.md create mode 100644 docs/api_reference/server/routers/trajectories.md create mode 100644 docs/tutorial_trajectories.md create mode 100644 optimade/models/trajectories.py create mode 100644 optimade/server/data/test_trajectories.json create mode 100644 optimade/server/mappers/trajectories.py create mode 100644 optimade/server/routers/trajectories.py diff --git a/docs/api_reference/models/trajectories.md b/docs/api_reference/models/trajectories.md new file mode 100644 index 000000000..7f59d20e1 --- /dev/null +++ b/docs/api_reference/models/trajectories.md @@ -0,0 +1,5 @@ +# trajectories + +::: optimade.models.trajectories + options: + show_if_no_docstring: true \ No newline at end of file diff --git a/docs/api_reference/server/mappers/trajectories.md b/docs/api_reference/server/mappers/trajectories.md new file mode 100644 index 000000000..a0b613aaa --- /dev/null +++ b/docs/api_reference/server/mappers/trajectories.md @@ -0,0 +1,3 @@ +# trajectories + +::: optimade.server.mappers.trajectories \ No newline at end of file diff --git a/docs/api_reference/server/routers/trajectories.md b/docs/api_reference/server/routers/trajectories.md new file mode 100644 index 000000000..656996b92 --- /dev/null +++ b/docs/api_reference/server/routers/trajectories.md @@ -0,0 +1,3 @@ +# trajectories + +::: optimade.server.routers.trajectories \ No newline at end of file diff --git a/docs/static/default_config.json b/docs/static/default_config.json index af4ddbff9..8a1db1672 100644 --- a/docs/static/default_config.json +++ b/docs/static/default_config.json @@ -6,6 +6,7 @@ "links_collection": "links", "references_collection": "references", "structures_collection": "structures", + "trajectories_collection": "trajectories", "page_limit": 20, "page_limit_max": 500, "default_db": "test_server", diff --git a/docs/tutorial_trajectories.md b/docs/tutorial_trajectories.md new file mode 100644 index 000000000..2f587d3b3 --- /dev/null +++ b/docs/tutorial_trajectories.md @@ -0,0 +1,205 @@ +## Setting up an OPTIMADE Trajectory database. + +The tutorial explains how to set up an OPTIMADE server for trajectory data. + +The [optimade-python-tools](https://github.com/Materials-Consortia/optimade-python-tools) library currently supports the [MongoDB](https://www.mongodb.com) and [Elasticsearch](https://www.elastic.co/elasticsearch) database backends. +Other backends can be used as well, but will require creating a custom filtertransformer for converting the query into a backend compatible format and a custom [`EntryCollection`](https://www.optimade.org/optimade-python-tools/latest/api_reference/server/entry_collections/entry_collections/) object for interacting with the database backend. +More generic advice on setting up an OPTIMADE API can be found in the [online documentation](https://www.optimade.org/optimade-python-tools/latest/getting_started/setting_up_an_api/). + +In this tutorial, we will use a Ubuntu-based Linux distribution with MongoDB as the backend for our trajectory data. +At the end of this document you can find a troubleshooting section. + +### Acquiring optimade-python-tools + +The first step is to install optimade-python-tools. +You can find more details in the installation instructions described in [INSTALL.md](https://github.com/Materials-Consortia/optimade-python-tools/blob/main/INSTALL.md). + +If you already have a GitHub account setup you can clone the repository with: + +```git clone --recursive git@github.com:/Materials-Consortia/optimade-python-tools.git``` + +Without GitHub account you can use: + +```git clone --recursive https://github.com/Materials-Consortia/optimade-python-tools.git``` + +### Conda + +You may now want to set up a separate Conda environment so there can't be a version conflict between the dependencies of different python programs. +See the instructions on how to install (Mini)Conda on the [conda website](https://conda.io/projects/conda/en/stable/user-guide/install/index.html). + +If you use Conda you can create a separate environment using: + +```conda create -n optimade-traj python=3.10``` + +You could also use Python versions 3.8 or 3.9 if you need to integrate with other libraries that require them. +You can then activate and begin using the Conda environment with: `conda activate optimade-traj` + + +### Install the server version of the optimade python tools + +Next, you can install the local version of this package by going into the optimade-python-tools folder, created during the `git clone`, and installing the package locally with: + +```pip install -e .[server]``` + +### Installing MongoDB + +The installation instructions for MongoDB can be found on the [MongoDB website](https://www.mongodb.com/docs/manual/installation/) +The free community edition is good enough for our purposes. +To automatically run the `mongod` daemon when the machine is booted, you can run: `systemctl enable mongod.service`, to run it just once you can use: `systemctl start mongod.service`. + +### Set up the config file + +The next step is setting up the server configuration file. +The default location is in the user's home directory, i.e `"~/.optimade.json"`. +More information and alternative ways for setting up the configuration parameters can be found in the [online configuration instructions](https://github.com/Materials-Consortia/optimade-python-tools/blob/main/docs/configuration.md). +An example configuration file `optimade_config.json` is bundled with the package and can be used as starting point for creating your own configuration file. +If you are setting up a new API, the important parameters to set are: + +* `insert_test_data`: + * description: This value needs to be set to false, otherwise the test data will be inserted in the database you are trying to construct. + * type: boolean + +* `database_backend`: + * description: The type of backend that is used. the options are: "elastic" for the Elasticsearch backend, "mongodb" for the MongoDB backend and "mongomock" for the test backend. + In this tutorial, we use MongoDB, so it should be set to "mongodb". + * type: string + +* `base_url`: + * description: The URL at which you will serve the database. + If you are only testing the optimade python tools locally, you can use: "http://localhost:5000". + * type: string + +* `provider`: + * description: This field contains information about the organization that provides the database. + * type: dictionary + * keys: + * name: + * description: The name of the organization providing the database. + * type: string + * description: + * description: A description of the organization that provides the database. + * type: string + * prefix: + * description: An abbreviation of the name of the database provider with an underscore on each side. e.g. "\_exmpl_". + This is used as a prefix for fields in the database that are not described by the optimade standard, but have instead stead been defined by the database provider. + * type: string + * homepage: + * description: A URL to the website of the provider. + * type: string + +* `provider_fields`: + * description: In this dictionary, fields that are specific to this provider are defined. + * type: dictionary + * keys: Valid keys are the names of the types of endpoints ("links", "references", "structures", "trajectories") that are on this server. + * values: A list with a dictionary for each database specific field/property that has been defined for the endpoint specified by the key. + * keys: The sub-dictionaries describing the database specific properties/fields can contain the following keys: + * name: + * description: The name, without prefix, of the field as it should be presented in the OPTIMADE response. + * type: string + * type: + * description: The JSON type of the field. + Possible values are: "boolean", "object" (for an OPTIMADE dictionary), "array" (for an OPTIMADE list), "number" (for an OPTIMADE float), "string", and "integer". + * type: string + * unit: + * description: The unit belonging to the property. One is encouraged to use the top most notation for the unit as described in [definitions.units](https://github.com/Materials-Consortia/OPTIMADE/blob/develop/units/definitions.units), which was taken from [GNU Units version 2.22](https://www.gnu.org/software/units/), as this will become the unit system for OPTIMADE 1.2 onward. + * type: string + * description: + * description: A description of the property. + * type: string + +* `length_aliases`: + * description: This property maps list properties to integer properties that define the length of those lists. + For example: elements -> nelements. + The standard aliases are applied first, so this dictionary must refer to the API fields, not the database fields. + * type: dictionary of dictionaries. + * keys: The names of the entrypoints available on this server. i.e. `["links", "references", "structures", "trajectories"]` + * values: A dictionary with the name of the list field as the key and the field corresponding to the length of this list as the value. + +* `enabled_response_formats` + * description: The supported output formats. JSON is the default output format for OPTIMADE. It however does not support storing binary numbers and as a result the response for trajectories can become quite large. + Therefore, we have added experimental support for the hdf5 format. This will make the responses much smaller when returning large amounts of numerical data, but there is also some extra overhead per field, so for entries without large numerical fields JSON can be more efficient. + Valid values are: "json" and "hdf5". + * type: List of strings + +* `max_response_size`: + * description: Approximately the maximum size of a response for a particular response format. + The optimade python tools will try to estimate the size of each frame that is to be returned and subsequently try to calculate the number of frames that can be returned in a single response. + The final file can be larger if the estimate was poor. + * type: Dictionary + * keys: The names of the different supported return formats. + * values: An integer containing the maximum size of the response in megabytes. + +You can still adjust some of these parameters later if, for example, you want to add more database specific properties later on. +The script in the next section however uses the information in this file to connect to MongoDB, so that information must be present before the next step can be executed. +More parameters can be found by checking the `ServerConfig` class defined in `optimade.server.config`, which are useful if you already have a pre-existing database or want to customize the setup of the MongoDB database. + + +### Loading trajectory data into MongoDB + +The next step is to load the data that is needed to create valid OPTIMADE responses into the MongoDB database. +A small example script to generate a MongoDB entry from a trajectory file can be found at [JPBergsma/Export_traj_to_mongo](https://github.com/JPBergsma/Export_traj_to_mongo/blob/master/exporttomongo.py). +It uses the [MDanalysis](https://docs.mdanalysis.org/stable/index.html) package to read the trajectory files. +It can be downloaded with `git clone https://github.com/JPBergsma/Export_traj_to_mongo.git` +And installed with `pip install -e ` +You can use the same environment as before. + +You can use this script to load the trajectory data into your database. + +Instructions on how to run this script can be found in the accompanying [README.md](https://github.com/JPBergsma/Export_traj_to_mongo/blob/master/README.md) file. +If you have not restarted since installing MongoDB you still need to start MongoDB with: `systemctl start mongod` +You can check whether MongoDB is running you can use: `systemctl status mongod` + +### Validation + +To launch the OPTIMADE API server and test the setup, you can go to optimade-python-tools folder and run: + +```uvicorn optimade.server.main:app --reload --port=5000``` + +By adding the --reload flag, the server is automatically restarted when code is changed as you develop your server. +Next, you can run `optimade-validator http://localhost:5000` to validate the setup of your database. + + +At the moment, the validator may still give a `"'StrictFieldInfo' object is not subscriptable"` error, which can be safely ignored for now. +Any errors under INTERNAL FAILURES indicate problems with the validator itself and not with the server setup. You can report those [here](https://github.com/Materials-Consortia/optimade-python-tools/issues). +More details about validating your server can be found in [the online documentation](https://github.com/Materials-Consortia/optimade-python-tools/blob/main/docs/concepts/validation.md). + +### Deployment + +Uvicorn runs as a single process and thus uses only a single cpu core. +If you want to run multiple processes, you can use Gunicorn. +Instructions for this on how to set this up can be found on https://fastapi.tiangolo.com/uk/deployment/server-workers/ + +In many organizations there is a firewall between the internet and the internal network. +You may therefore need to contact the ICT department of your organization to make your server reachable from outside the internal network. +This is also a good opportunity to ask them about extra security measures you may need to take, e.g., run the server within a container/virtual machine or using nginx. + +### Register your database + +Once you have finished setting up your server, you can register your API with the OPTIMADE consortium. +You can find instructions on how to do this [in the providers repository](https://github.com/Materials-Consortia/providers#requirements-to-be-listed-in-this-providers-list). + +### Troubleshooting + +#### MongoDB + +##### exit code 14 + +This exit code means that the socket MongoDB wants to use is not available. +This may happen when MongoDB was not terminated properly. +It can be solved by: `$ rm /tmp/mongodb-27017.sock` +(27017 is the default port for mongod) + +#### (Mini)Conda + +If after you have installed Conda you get the error that the command cannot be found, it may be that the location of Conda has not been added to the PATH variable. +This may be because Conda has not been initialized properly. +You can try to use `conda init bash` to initialize Conda properly. (If you use a shell other than bash you should replace it with the name of your shell.) + +If you get the error message: "ERROR: Error [Errno 2] No such file or directory 'git'" git still needs to be installed with: `conda install git` + + +#### Further help + +General questions about OPTIMADE can be asked on the [Matsci forum](https://matsci.org/c/optimade/29). +Bug reports or feature requests about the optimade-python-tools in general can be posted on the optimade-python-tools github page: https://github.com/Materials-Consortia/optimade-python-tools/issues +Issues specific to the trajectory branch of the optimade-python-tools can be posted here: https://github.com/JPBergsma/optimade-python-tools/issues \ No newline at end of file diff --git a/optimade/filtertransformers/base_transformer.py b/optimade/filtertransformers/base_transformer.py index 3a984c29c..a26f186a7 100644 --- a/optimade/filtertransformers/base_transformer.py +++ b/optimade/filtertransformers/base_transformer.py @@ -245,6 +245,9 @@ def property(self, args: list) -> Any: if self.mapper: if quantity_name in self.mapper.RELATIONSHIP_ENTRY_TYPES: return quantity_name + if hasattr(self.mapper, "REFERENCE_STRUCTURE_FIELDS"): + if quantity_name in self.mapper.REFERENCE_STRUCTURE_FIELDS: + return quantity_name # TODO check whether we can not prepend the reference structure field here already. if self.quantities and quantity_name not in self.quantities: # If the quantity is provider-specific, but does not match this provider, diff --git a/optimade/filtertransformers/mongo.py b/optimade/filtertransformers/mongo.py index f252b987f..256c5ca48 100755 --- a/optimade/filtertransformers/mongo.py +++ b/optimade/filtertransformers/mongo.py @@ -63,6 +63,7 @@ def postprocess(self, query: dict[str, Any]): query = self._apply_has_only_filter(query) query = self._apply_mongo_id_filter(query) query = self._apply_mongo_date_filter(query) + query = self._apply_reference_structure(query) return query def value_list(self, arg): @@ -319,6 +320,30 @@ def handle_not_or(arg: dict[str, list]) -> dict[str, list]: if "#known" in expr: return filter_ return {"$and": [filter_, {prop: {"$ne": None}}]} + + def _apply_reference_structure(self, filter_: dict): + # TODO perhaps it would be good to define this method in a more universal manner so it can be applied to more nested fields. + # For the trajectory endpoint the queries should be performed on the fields of + # the reference structure. Therefore we prepend 'reference_structure.' to the + # property name if it is within the REFERENCE_STRUCTURE_FIELDS. + + if not hasattr(self.mapper, "REFERENCE_STRUCTURE_FIELDS"): + return filter_ + + def check_for_reference_structure_fields(prop, _): + return prop in self.mapper.REFERENCE_STRUCTURE_FIELDS + + def apply_reference_structure(subdict, prop, expr): + prop_ = "reference_structure." + prop + subdict.pop(prop) + subdict[prop_] = expr + return subdict + + return recursive_postprocessing( + filter_, + check_for_reference_structure_fields, + apply_reference_structure, + ) def _apply_length_operators(self, filter_: dict) -> dict: """Check for any invalid pymongo queries that involve applying a @@ -378,6 +403,7 @@ def check_for_entry_type(prop, _): return str(prop).count(".") == 1 and str(prop).split(".")[0] in ( "structures", "references", + "trajectories", ) def replace_with_relationship(subdict, prop, expr): diff --git a/optimade/models/__init__.py b/optimade/models/__init__.py index e8e04800e..5f8f32ed3 100644 --- a/optimade/models/__init__.py +++ b/optimade/models/__init__.py @@ -7,6 +7,7 @@ from .references import * # noqa: F403 from .responses import * # noqa: F403 from .structures import * # noqa: F403 +from .trajectories import * # noqa: F403 from .utils import * # noqa: F403 __all__ = ( @@ -20,4 +21,5 @@ + references.__all__ # type: ignore[name-defined] # noqa: F405 + responses.__all__ # type: ignore[name-defined] # noqa: F405 + structures.__all__ # type: ignore[name-defined] # noqa: F405 + + trajectories.__all__ # type: ignore[name-defined] # noqa: F405 ) diff --git a/optimade/models/entries.py b/optimade/models/entries.py index cffa29ce7..65f5d86da 100644 --- a/optimade/models/entries.py +++ b/optimade/models/entries.py @@ -47,6 +47,8 @@ class ReferenceRelationship(TypedRelationship): class StructureRelationship(TypedRelationship): _req_type: ClassVar[Literal["structures"]] = "structures" +class TrajectoryRelationship(TypedRelationship): + _req_type: ClassVar[Literal["trajectories"]] = "trajectories" class EntryRelationships(Relationships): """This model wraps the JSON API Relationships to include type-specific top level keys.""" @@ -65,6 +67,12 @@ class EntryRelationships(Relationships): ), ] = None + trajectories: Annotated[ + TrajectoryRelationship | None, + StrictField( + description="Object containing links to relationships with entries of the `trajectories` type.", + ), + ] = None class EntryResourceAttributes(Attributes): """Contains key-value pairs representing the entry's properties.""" diff --git a/optimade/models/responses.py b/optimade/models/responses.py index 9ed00b150..a205e99cf 100644 --- a/optimade/models/responses.py +++ b/optimade/models/responses.py @@ -1,4 +1,4 @@ -from typing import Annotated, Any +from typing import Annotated, Any, Union from pydantic import model_validator @@ -10,6 +10,7 @@ from optimade.models.optimade_json import OptimadeError, ResponseMeta, Success from optimade.models.references import ReferenceResource from optimade.models.structures import StructureResource +from optimade.models.trajectories import TrajectoryResource from optimade.models.utils import StrictField __all__ = ( @@ -22,6 +23,8 @@ "EntryResponseMany", "StructureResponseOne", "StructureResponseMany", + "TrajectoryResponseOne", + "TrajectoryResponseMany", "ReferenceResponseOne", "ReferenceResponseMany", ) @@ -136,6 +139,18 @@ class StructureResponseMany(EntryResponseMany): ), ] +class TrajectoryResponseOne(EntryResponseOne): + data: Union[TrajectoryResource, dict[str, Any], None] = StrictField( + ..., description="A single trajectories entry resource." + ) + + +class TrajectoryResponseMany(EntryResponseMany): + data: Union[list[TrajectoryResource], list[dict[str, Any]]] = StrictField( + ..., + description="List of unique OPTIMADE trajectories entry resource objects.", + uniqueItems=True, + ) class ReferenceResponseOne(EntryResponseOne): data: Annotated[ diff --git a/optimade/models/trajectories.py b/optimade/models/trajectories.py new file mode 100644 index 000000000..2cfb8c008 --- /dev/null +++ b/optimade/models/trajectories.py @@ -0,0 +1,527 @@ +# pylint: disable=no-self-argument,line-too-long,no-name-in-module +# import warnings +from typing import List, Optional, Any, Annotated +from enum import IntEnum +from pydantic import BaseModel + +from optimade.models.entries import EntryResourceAttributes, EntryResource +from optimade.models.utils import ( + CHEMICAL_SYMBOLS, + EXTRA_SYMBOLS, + OptimadeField, + StrictField, + SupportLevel, +) + +# from optimade.server.warnings import MissingExpectedField +from optimade.models.structures import StructureResourceAttributes + +EXTENDED_CHEMICAL_SYMBOLS = set(CHEMICAL_SYMBOLS + EXTRA_SYMBOLS) + +__all__ = ( + "TrajectoryResourceAttributes", + "AvailablePropertySubfields", + "AvailablePropertyAttributes", + "TrajectoryDataAttributes", + "TrajectoryResource", + "Periodicity", +) + +CORRELATED_TRAJECTORY_FIELDS = ( + {"cartesian_site_positions", "species_at_sites"}, + {"species_at_sites", "species"}, +) + +GENERAL_DESCRIPTION_TRAJECTORY_FIELD = """To define how this property is stored for each of the frames in the trajectory the following properties have been defined: +- **frame_serialization_format**: + - **Description**: To improve the compactness of the data there are several ways to show to which frame a value belongs. + This is specified by the :property:`frame_serialization_format`. + - **Type**: string + - **Requirements/Conventions**: This field MUST be present. + - **Values**: + - **constant**: The value of the property is constant and thus has the same value for each frame in the trajectory. + - **explicit**: A value is given for each frame. + The number of values MUST thus be equal to the number of frames and MUST be in the same order as the frames. + If there is no value for a particular frame the value MUST be :val:`null`. + - **linear**: The value is a linear function of the frame number. + This function is defined by :property:`offset_linear` and :property:`step_size_linear`. + - **explicit_regular_sparse**: The value is set every one per :property:`step_size_sparse` frames, with :property:`offset_sparse` as the first frame. + - **explicit_custom_sparse**: A separate list with frame numbers is defined in the field :property:`sparse_frames` to indicate to which frame a value belongs. +- **offset_linear**: + - **Description**: If :property:`frame_serialization_format` is set to :val:`"linear"` this property gives the value at frame 0. + - **Type**: float + - **Requirements/Conventions**: The value MAY be present when :property:`frame_serialization_format` is set to :val:`"linear"`, otherwise the value MUST NOT be present. + The default value is 0. + - **Examples**: + - :val:`1.5` +- **step_size_linear**: + - **Description**: If :property:`frame_serialization_format` is set to :val:`"linear"`, this value gives the change in the value of the property per unit of frame number. + e.g. If at frame 3 the value of the property is 0.6 and :property:`step_size_linear` = 0.2 than at frame 4 the value of the property will be 0.8. + - **Type**: float + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to "linear". + Otherwise it MUST NOT be present. + - **Examples**: + - :val:`0.0005` +- **offset_sparse**: + - **Description**: If :property:`frame_serialization_format` is set to :val:` "explicit_regular_sparse"` this property gives the frame number to which the first value belongs. + - **Type**: integer + - **Requirements/Conventions**: The value MAY be present when :property:`frame_serialization_format` is set to :val:`"explicit_regular_sparse"`, otherwise the value MUST NOT be present. + The default value is 0. + - **Examples**: + - :val:`100` +- **step_size_sparse**: + - **Description**: If :property:`frame_serialization_format` is set to :val:` "explicit_regular_sparse"`, this value indicates that every step_size_sparse frames a value is defined. + - **Type**: integer + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to :val:`"explicit_regular_sparse"`. + Otherwise it MUST NOT be present. + - **Examples**: + - :val:`100` +- **sparse_frames**: + - **Description**: If :property:`frame_serialization_format` is set to :val:`"explicit_custom_sparse"`, this field holds the frames to which the values in the value field belong. + - **Type**: List of integers + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to "explicit_custom_sparse". + Otherwise it MUST NOT be present. + The frame numbers in :property:`sparse_frames` MUST be in the same order as the values. + - **Examples**: + - :val:`[0,20,78,345]` +- **values**:- **Description**: The values belonging to this property. + The format of this field depends on the property and on the :property:`frame_serialization_format` parameter. + - **Type**: List of Any + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is not set to :val:`"linear"`. + If a value has not been sampled for a particular frame the value should be set to :val:`null` at the highest possible nesting level. + In case of `cartesian_site_positions`_, a site that has the value :val:`null` for the x,y and z coordinates means that the site is not in the simulation volume. + This may be useful for grand canonical simulations where the number of particles in the simulation volume is not constant.""" + + +class Periodicity(IntEnum): + """Integer enumeration of dimension_types values""" + + APERIODIC = 0 + PERIODIC = 1 + + +class AvailablePropertySubfields(BaseModel): + frame_serialization_format: str = OptimadeField( + ..., + description="""To improve the compactness of the data there are several ways to show to which frame a value belongs. + This is specified by the :property:`frame_serialization_format`. + - **Type**: string + - **Requirements/Conventions**: This field MUST be present. + - **Values**: + - **constant**: The value of the property is constant and thus has the same value for each frame in the trajectory. + - **explicit**: A value is given for each frame. + The number of values MUST thus be equal to the number of frames and MUST be in the same order as the frames. + If there is no value for a particular frame the value MUST be :val:`null`. + - **linear**: The value is a linear function of the frame number. + This function is defined by :property:`offset_linear` and :property:`step_size_linear`. + - **explicit_regular_sparse**: The value is set every one per :property:`step_size_sparse` frames, with :property:`offset_sparse` as the first frame. + - **explicit_custom_sparse**: A separate list with frame numbers is defined in the field :property:`sparse_frames` to indicate to which frame a value belongs.""", + support=SupportLevel.MUST, + queryable=SupportLevel.MUST, + ) + nvalues: Optional[int] = OptimadeField( + None, + description="""This field gives the number of values for this property. + - **Type**: integer + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to explicit, explicit_regular_sparse or explicit_custom_sparse. + - **Examples**: + - :val:`100`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + +class AvailablePropertyAttributes(BaseModel): + cartesian_site_positions: Optional[AvailablePropertySubfields] = OptimadeField( + None, + description="""""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + class Config: + extra = "allow" + + +class TrajectoryDataAttributes(AvailablePropertySubfields): + def __init__(self, **kwargs): + super().__init__(**kwargs) + if "storage_method" in kwargs: + self.storage_method = kwargs["storage_method"] + + storage_method: str = OptimadeField( + ..., + description="""The location where the data belonging to this property is stored. For now either 'mongo' or file.""", + support=SupportLevel.MUST, + queryable=SupportLevel.OPTIONAL, + ) + offset_linear: Optional[float] = OptimadeField( + None, + description="""If :property:`frame_serialization_format` is set to :val:`"linear"` this property gives the value at frame 0. + - **Type**: float + - **Requirements/Conventions**: The value MAY be present when :property:`frame_serialization_format` is set to :val:`"linear"`, otherwise the value MUST NOT be present. + The default value is 0. + - **Examples**: + - :val:`1.5`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + step_size_linear: Optional[float] = OptimadeField( + None, + description="""If :property:`frame_serialization_format` is set to :val:`"linear"`, this value gives the change in the value of the property per unit of frame number. + e.g. If at frame 3 the value of the property is 0.6 and :property:`step_size_linear` = 0.2 than at frame 4 the value of the property will be 0.8. + - **Type**: float + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to "linear". + Otherwise it MUST NOT be present. + - **Examples**: + - :val:`0.0005`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + offset_sparse: Optional[int] = OptimadeField( + None, + description="""If :property:`frame_serialization_format` is set to :val:` "explicit_regular_sparse"` this property gives the frame number to which the first value belongs. + - **Type**: integer + - **Requirements/Conventions**: The value MAY be present when :property:`frame_serialization_format` is set to :val:`"explicit_regular_sparse"`, otherwise the value MUST NOT be present. + The default value is 0. + - **Examples**: + - :val:`100`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + step_size_sparse: Optional[int] = OptimadeField( + None, + description="""If :property:`frame_serialization_format` is set to :val:` "explicit_regular_sparse"`, this value indicates that every step_size_sparse frames a value is defined. + - **Type**: integer + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to :val:`"explicit_regular_sparse"`. + Otherwise it MUST NOT be present. + - **Examples**: + - :val:`100`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + sparse_frames: Optional[List[int]] = OptimadeField( + None, + description="""If :property:`frame_serialization_format` is set to :val:`"explicit_custom_sparse"`, this field holds the frames to which the values in the value field belong. + - **Type**: List of integers + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to "explicit_custom_sparse". + Otherwise it MUST NOT be present. + The frame numbers in :property:`sparse_frames` MUST be in the same order as the values. + - **Examples**: + - :val:`[0,20,78,345]`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + values: Optional[List[Any]] = OptimadeField( + None, + description="""A list with the values for this property in the trajectory.""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + frames: Optional[List[int]] = OptimadeField( + None, + description="""A list with frame numbers which corresponds to the frames to which the values in the values field belong.""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + class Config: + underscore_attrs_are_private = True + + +class TrajectoryResourceAttributes(EntryResourceAttributes): + """This class contains the Field for the attributes used to represent a trajectory, e.g. reference structure.""" + + reference_structure: StructureResourceAttributes = OptimadeField( + ..., + description="""This is an example of the structures that can be found in the trajectory. + It can be used to select trajectories with queries and to give a quick visual impression of the structures in this trajectory. +- **Type**: dictionary +- **Requirements/Conventions**: + - Each trajectory MUST have a :property:`reference_structure`. + - This :property:`reference_structure` MAY be one of the frames from the trajectory, in that case the `reference_frame`_ field MUST specify which frame has been used. + - Queries on the trajectories MUST be done on the information supplied in the :property:`reference_structure` when the queried property is in the :property:`reference_structure`. + The subfields of the reference_structure MUST have the same queryability as in the `structures entries`_. + For example, the query : http://example.com/optimade/v1/trajectories?filter=nelements=2 would use the `nelements`_ property within the reference_structure. + - This reference frame has the same properties as the structure entries namely: + - `elements` + - `nelements` + - `elements_ratios` + - `chemical_formula_descriptive` + - `chemical_formula_reduced` + - `chemical_formula_hill` + - `chemical_formula_anonymous` + - `dimension_types` + - `nperiodic_dimensions` + - `lattice_vectors` + - `cartesian_site_positions` + - `nsites` + - `species_at_sites` + - `species` + - `assemblies` + - `structure_features`""", + support=SupportLevel.MUST, + queryable=SupportLevel.MUST, + ) + + reference_frame: Optional[int] = OptimadeField( + None, + description="""The number of the frame at which the `reference_structure` was taken. + The first frame is frame 1. +- **Type**: integer +- **Requirements/Conventions**: The value MUST be equal or larger than 1 and less than nframes. + - **Support**: MUST be supported if the `reference_structure`_ is taken from the trajectory. + If the `reference_structure`_ is not in the trajectory, the value MUST NOT be present. + - **Query**: Support for queries on this property is OPTIONAL. + If supported, filters MAY support only a subset of comparison operators. +- **Examples**: + - :val:`42`""", + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + nframes: int = OptimadeField( + ..., + description="""The number of the frames in the trajectory. +- **Type**: integer +- **Requirements/Conventions**: + - **Support**: MUST be supported by all implementations, i.e., MUST NOT be :val:`null`. + - **Query**: MUST be a queryable property with support for all mandatory filter features. + - The integer value MUST be equal to the length of the trajectory, that is, the number of frames. + - The integer MUST be a positive non-zero value. +- **Querying**: + - A filter that matches trajectories that have exactly 100 frames: + - :filter:`nframes=100` + - A filter that matches trajectories that have between 100 and 1000 frames: + - :filter:`nframes>=100 AND nframes<=1000` +- **Examples**: + - :val:`42`""", + support=SupportLevel.MUST, + queryable=SupportLevel.MUST, + ) + + available_properties: AvailablePropertyAttributes = OptimadeField( + ..., + description="""A dictionary with an entry for each of the properties for which data is available in the trajectory. + The key is the name of the property. + The value is a dictionary containing information about which value belongs to which frame. + This makes it easier for a client to estimate the amount of data a query returns. + It is up to the server to decide which properties to share and there are no mandatory fields. + When sharing `cartesian_site_positions`_ the `lattice_vectors`_, `species`_, `dimension_types`_ and `species_at_sites`_ MUST however be shared as well. +- **Type**: dictionary of dictionaries +- **Requirements/Conventions**: + - **Support**: MUST be supported by all implementations, i.e., MUST NOT be :val:`null`. + - **Query**: MUST be a queryable property with support for all mandatory filter features. +- **Sub dictionary fields** + - **frame_serialization_format** + - **Description**: This property describes how the frames and the returned values of a property are related. + For each :property:`frame_serialization_format` method there are additional fields that describe how the values belong to the frames. + These fields should also be present here. + A complete description of the :property:`frame_serialization_format` methods and the fields belonging to these methods can be found in the section: `Return Format for Trajectory Data`_ + - **nvalues**: + - **Description**: This field gives the number of values for this property. + - **Type**: integer + - **Requirements/Conventions**: The value MUST be present when :property:`frame_serialization_format` is set to explicit, explicit_regular_sparse or explicit_custom_sparse. + - **Examples**: + - :val:`100` + - **Examples**: + .. code:: jsonc + "available_properties": { + "cartesian_site_positions": { + "frame_serialization_format": "explicit", + "nvalues": 1000 + }, + "lattice_vectors":{ + "frame_serialization_format": "constant", + }, + "species":{ + "frame_serialization_format": "constant", + }, + "dimension_types":{ + "frame_serialization_format": "constant", + }, + "species_at_sites":{ + "frame_serialization_format": "constant", + }, + "_exmpl_pressure":{ + "frame_serialization_format": "explicit_custom_sparse", + "nvalues": 20 + } + "_exmpl_temperature":{ + "frame_serialization_format": "explicit_regular_sparse", + "step_size_sparse": 10 + "nvalues": 100 + } + }""", + support=SupportLevel.MUST, + queryable=SupportLevel.MUST, + ) + storage_path: Optional[str] = OptimadeField( + None, + description="""The path of the file in which the trajectory information is stored.""", # TODO: Use pathlib for the file_path. This property probably does not need to be an OPTIMADE property because + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + cartesian_site_positions: Optional[ + TrajectoryDataAttributes + ] = OptimadeField( # TODO It should be possible to get these fields from the StructureResourceAttributes class. + None, + description="""Cartesian positions of each site in the structure. A site is usually used + to describe positions of atoms; what atoms can be encountered at a given site is conveyed by the species_at_sites + property, and the species themselves are described in the species property. + Type: list of list of floats +Requirements/Conventions: +Query: Support for queries on this property is OPTIONAL. If supported, filters MAY support only a subset of comparison operators. +It MUST be a list of length equal to the number of sites in the structure, where every element is a list of the three Cartesian coordinates of a site expressed as float values in the unit angstrom (Å). +An entry MAY have multiple sites at the same Cartesian position (for a relevant use of this, see e.g., the property assemblies). +When sharing `cartesian_site_positions`_ the `lattice_vectors`_, `species`_, `dimension_types`_ and `species_at_sites`_ MUST however be shared as well. +Examples: +[[0,0,0],[0,0,2]] indicates a structure with two sites, one sitting at the origin and one along the (positive) z-axis, 2 Å away from the origin. +""" + + GENERAL_DESCRIPTION_TRAJECTORY_FIELD, + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + lattice_vectors: Optional[TrajectoryDataAttributes] = OptimadeField( + None, + description="""The three lattice vectors in Cartesian coordinates, in ångström (Å). +Type: list of list of floats or unknown values. +Requirements/Conventions: +Query: Support for queries on this property is OPTIONAL. If supported, filters MAY support only a subset of comparison operators. +MUST be a list of three vectors a, b, and c, where each of the vectors MUST BE a list of the vector's coordinates along the x, y, and z Cartesian coordinates. (Therefore, the first index runs over the three lattice vectors and the second index runs over the x, y, z Cartesian coordinates). +For databases that do not define an absolute Cartesian system (e.g., only defining the length and angles between vectors), the first lattice vector SHOULD be set along x and the second on the xy-plane. +MUST always contain three vectors of three coordinates each, independently of the elements of property dimension_types. The vectors SHOULD by convention be chosen so the determinant of the lattice_vectors matrix is different from zero. The vectors in the non-periodic directions have no significance beyond fulfilling these requirements. +The coordinates of the lattice vectors of non-periodic dimensions (i.e., those dimensions for which dimension_types is 0) MAY be given as a list of all null values. If a lattice vector contains the value null, all coordinates of that lattice vector MUST be null. +Examples: +[[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]] represents a cell, where the first vector is (4, 0, 0), i.e., a vector aligned along the x axis of length 4 Å; the second vector is (0, 4, 0); and the third vector is (0, 1, 4).""" + + GENERAL_DESCRIPTION_TRAJECTORY_FIELD, + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + species: Optional[TrajectoryDataAttributes] = OptimadeField( + None, + description="""A list describing the species of the sites of this structure. Species can represent pure chemical elements, virtual-crystal atoms representing a statistical occupation of a given site by multiple chemical elements, and/or a location to which there are attached atoms, i.e., atoms whose precise location are unknown beyond that they are attached to that position (frequently used to indicate hydrogen atoms attached to another element, e.g., a carbon with three attached hydrogens might represent a methyl group, -CH3). +Type: list of dictionary with keys: +name: string (REQUIRED) +chemical_symbols: list of strings (REQUIRED) +concentration: list of float (REQUIRED) +attached: list of strings (OPTIONAL) +nattached: list of integers (OPTIONAL) +mass: list of floats (OPTIONAL) +original_name: string (OPTIONAL). +Requirements/Conventions: +Support: SHOULD be supported by all implementations, i.e., SHOULD NOT be null. +Query: Support for queries on this property is OPTIONAL. If supported, filters MAY support only a subset of comparison operators. +Each list member MUST be a dictionary with the following keys: +name: REQUIRED; gives the name of the species; the name value MUST be unique in the species list; +chemical_symbols: REQUIRED; MUST be a list of strings of all chemical elements composing this species. Each item of the list MUST be one of the following: +a valid chemical-element symbol, or +the special value "X" to represent a non-chemical element, or +the special value "vacancy" to represent that this site has a non-zero probability of having a vacancy (the respective probability is indicated in the concentration list, see below). +If any one entry in the species list has a chemical_symbols list that is longer than 1 element, the correct flag MUST be set in the list structure_features (see property structure_features). +concentration: REQUIRED; MUST be a list of floats, with same length as chemical_symbols. The numbers represent the relative concentration of the corresponding chemical symbol in this species. The numbers SHOULD sum to one. Cases in which the numbers do not sum to one typically fall only in the following two categories: +Numerical errors when representing float numbers in fixed precision, e.g. for two chemical symbols with concentrations 1/3 and 2/3, the concentration might look something like [0.33333333333, 0.66666666666]. If the client is aware that the sum is not one because of numerical precision, it can renormalize the values so that the sum is exactly one. +Experimental errors in the data present in the database. In this case, it is the responsibility of the client to decide how to process the data. +Note that concentrations are uncorrelated between different sites (even of the same species). +attached: OPTIONAL; if provided MUST be a list of length 1 or more of strings of chemical symbols for the elements attached to this site, or "X" for a non-chemical element. +nattached: OPTIONAL; if provided MUST be a list of length 1 or more of integers indicating the number of attached atoms of the kind specified in the value of the attached key. +The implementation MUST include either both or none of the attached and nattached keys, and if they are provided, they MUST be of the same length. Furthermore, if they are provided, the structure_features property MUST include the string site_attachments. +mass: OPTIONAL. If present MUST be a list of floats, with the same length as chemical_symbols, providing element masses expressed in a.m.u. Elements denoting vacancies MUST have masses equal to 0. +original_name: OPTIONAL. Can be any valid Unicode string, and SHOULD contain (if specified) the name of the species that is used internally in the source database. +Note: With regards to "source database", we refer to the immediate source being queried via the OPTIMADE API implementation. The main use of this field is for source databases that use species names, containing characters that are not allowed (see description of the list property species_at_sites). +For systems that have only species formed by a single chemical symbol, and that have at most one species per chemical symbol, SHOULD use the chemical symbol as species name (e.g., "Ti" for titanium, "O" for oxygen, etc.) However, note that this is OPTIONAL, and client implementations MUST NOT assume that the key corresponds to a chemical symbol, nor assume that if the species name is a valid chemical symbol, that it represents a species with that chemical symbol. This means that a species {"name": "C", "chemical_symbols": ["Ti"], "concentration": [1.0]} is valid and represents a titanium species (and not a carbon species). +It is NOT RECOMMENDED that a structure includes species that do not have at least one corresponding site. +Examples: +[ {"name": "Ti", "chemical_symbols": ["Ti"], "concentration": [1.0]} ]: any site with this species is occupied by a Ti atom. +[ {"name": "Ti", "chemical_symbols": ["Ti", "vacancy"], "concentration": [0.9, 0.1]} ]: any site with this species is occupied by a Ti atom with 90 % probability, and has a vacancy with 10 % probability. +[ {"name": "BaCa", "chemical_symbols": ["vacancy", "Ba", "Ca"], "concentration": [0.05, 0.45, 0.5], "mass": [0.0, 137.327, 40.078]} ]: any site with this species is occupied by a Ba atom with 45 % probability, a Ca atom with 50 % probability, and by a vacancy with 5 % probability. +[ {"name": "C12", "chemical_symbols": ["C"], "concentration": [1.0], "mass": [12.0]} ]: any site with this species is occupied by a carbon isotope with mass 12. +[ {"name": "C13", "chemical_symbols": ["C"], "concentration": [1.0], "mass": [13.0]} ]: any site with this species is occupied by a carbon isotope with mass 13. +[ {"name": "CH3", "chemical_symbols": ["C"], "concentration": [1.0], "attached": ["H"], "nattached": [3]} ]: any site with this species is occupied by a methyl group, -CH3, which is represented without specifying precise positions of the hydrogen atoms. +""" + + GENERAL_DESCRIPTION_TRAJECTORY_FIELD, + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + dimension_types: Optional[TrajectoryDataAttributes] = OptimadeField( + None, + description="""List of three integers. For each of the three directions indicated by the three lattice vectors (see property lattice_vectors), this list indicates if the direction is periodic (value 1) or non-periodic (value 0). Note: the elements in this list each refer to the direction of the corresponding entry in lattice_vectors and not the Cartesian x, y, z directions. +Type: list of integers. +Requirements/Conventions: +Support: SHOULD be supported by all implementations, i.e., SHOULD NOT be null. +Query: Support for queries on this property is OPTIONAL. +MUST be a list of length 3. +Each integer element MUST assume only the value 0 or 1. +Examples: +For a molecule: [0, 0, 0] +For a wire along the direction specified by the third lattice vector: [0, 0, 1] +For a 2D surface/slab, periodic on the plane defined by the first and third lattice vectors: [1, 0, 1] +For a bulk 3D system: [1, 1, 1]""" + + GENERAL_DESCRIPTION_TRAJECTORY_FIELD, + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + species_at_sites: Optional[TrajectoryDataAttributes] = OptimadeField( + None, + description="""Name of the species at each site (where values for sites are specified with the same order of the property cartesian_site_positions). The properties of the species are found in the property species. +Type: list of strings. +Requirements/Conventions: +Support: SHOULD be supported by all implementations, i.e., SHOULD NOT be null. +Query: Support for queries on this property is OPTIONAL. If supported, filters MAY support only a subset of comparison operators. +MUST have length equal to the number of sites in the structure (first dimension of the list property cartesian_site_positions). +Each species name mentioned in the species_at_sites list MUST be described in the list property species (i.e. for each value in the species_at_sites list there MUST exist exactly one dictionary in the species list with the name attribute equal to the corresponding species_at_sites value). +Each site MUST be associated only to a single species. Note: However, species can represent mixtures of atoms, and multiple species MAY be defined for the same chemical element. This latter case is useful when different atoms of the same type need to be grouped or distinguished, for instance in simulation codes to assign different initial spin states. +Examples: +["Ti","O2"] indicates that the first site is hosting a species labeled "Ti" and the second a species labeled "O2". +["Ac", "Ac", "Ag", "Ir"] indicating the first two sites contains the "Ac" species, while the third and fourth sites contain the "Ag" and "Ir" species, respectively.""" + + GENERAL_DESCRIPTION_TRAJECTORY_FIELD, + support=SupportLevel.OPTIONAL, + queryable=SupportLevel.OPTIONAL, + ) + + # TODO add more Trajectory specific validators + + # @root_validator(pre=True) + # def warn_on_missing_correlated_fields( + # cls, values + # ): # TODO make better system for checking required sets of properties + # """Emit warnings if a field takes a null value when a value + # was expected based on the value/nullity of another field. + # """ + # accumulated_warnings = [] + # for field_set in CORRELATED_TRAJECTORY_FIELDS: + # missing_fields = {f for f in field_set if values.get(f) is None} + # if missing_fields and len(missing_fields) != len(field_set): + # accumulated_warnings += [ + # f"Trajectories with values {values} is missing fields {missing_fields} which are required if {field_set - missing_fields} are present." + # ] + # for warn in accumulated_warnings: + # warnings.warn(warn, MissingExpectedField) + # + # return values + + +class TrajectoryResource(EntryResource): + """Representing a trajectory.""" + description: Annotated[ + str, + 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 `` and ID `` MUST be returned in response to a request for `//` under the versioned base URL. +- **Examples**: + - `"trajectories"`""", + pattern="^trajectories$", + support=SupportLevel.MUST, + queryable=SupportLevel.MUST, + ), + ] + + attributes: TrajectoryResourceAttributes \ No newline at end of file diff --git a/optimade/server/config.py b/optimade/server/config.py index e0cc45773..c3158a13a 100644 --- a/optimade/server/config.py +++ b/optimade/server/config.py @@ -270,6 +270,12 @@ class ServerConfig(BaseSettings): description="Mongo collection name for /structures endpoint resources", ), ] = "structures" + trajectories_collection: Annotated[ + str, + Field( + description="Mongo collection name for /trajectories endpoint resources", + ), + ] = "trajectories" page_limit: Annotated[ int, Field(description="Default number of resources per page") ] = 20 @@ -341,7 +347,7 @@ class ServerConfig(BaseSettings): ) provider_fields: Annotated[ dict[ - Literal["links", "references", "structures"], + Literal["links", "references", "structures", "trajectories"], list[str | dict[Literal["name", "type", "unit", "description"], str]], ], Field( @@ -352,7 +358,7 @@ class ServerConfig(BaseSettings): ), ] = {} aliases: Annotated[ - dict[Literal["links", "references", "structures"], dict[str, str]], + dict[Literal["links", "references", "structures", "trajectories"], dict[str, str]], Field( description=( "A mapping between field names in the database with their corresponding " @@ -361,7 +367,7 @@ class ServerConfig(BaseSettings): ), ] = {} length_aliases: Annotated[ - dict[Literal["links", "references", "structures"], dict[str, str]], + dict[Literal["links", "references", "structures", "trajectories"], dict[str, str]], Field( description=( "A mapping between a list property (or otherwise) and an integer property " diff --git a/optimade/server/data/__init__.py b/optimade/server/data/__init__.py index c659845b9..86bec1204 100644 --- a/optimade/server/data/__init__.py +++ b/optimade/server/data/__init__.py @@ -5,6 +5,7 @@ import bson.json_util data_paths = { + "trajectories": "test_trajectories.json", "structures": "test_structures.json", "references": "test_references.json", "links": "test_links.json", diff --git a/optimade/server/data/test_trajectories.json b/optimade/server/data/test_trajectories.json new file mode 100644 index 000000000..ee1b958a7 --- /dev/null +++ b/optimade/server/data/test_trajectories.json @@ -0,0 +1,100507 @@ 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92, + 93, + 94, + 95, + 96, + 97, + 98, + 99, + 100, + 101, + 102, + 103, + 104, + 105, + 106, + 107, + 108, + 109, + 110, + 111, + 112, + 113, + 114, + 115, + 116, + 117, + 118, + 119, + 120, + 121, + 122, + 123, + 124, + 125, + 126, + 127, + 128, + 129, + 130, + 131, + 132, + 133, + 134, + 135, + 136, + 137, + 138, + 139, + 140, + 141, + 142, + 143, + 144, + 145, + 146, + 147, + 148, + 149, + 150, + 151, + 152, + 153, + 154, + 155, + 156, + 157, + 158, + 159, + 160, + 161, + 162, + 163, + 164, + 165, + 166, + 167, + 168, + 169, + 170, + 171, + 172, + 173, + 174, + 175, + 176, + 177, + 178, + 179, + 180, + 181, + 182, + 183, + 184, + 185, + 186, + 187, + 188, + 189, + 190, + 191, + 192, + 193 + ], + "types": [ + "amino_acid", + "other" + ], + "sequences": [ + "NL", + "PFGEVFNATTFASVYAWNRKRISN", + "VADYSVLYNSTSFSTFK", + "YGVSPTKLNDL", + "FTNVYADSFVITGDEVRQIAPGQTGKIADYNYKLPDDFTG", + "VIAWNSKHIDAKEGGNFNYLYRLFRKANLKPFERDISTEIYQAGSKP", + "NGQTGLN", + "YYPLYRYGFYPTDGVGHQPYRVVVLSFELLNAPATV", + "GP" + ], + "sequence_types": [ + "amino_acid", + "amino_acid", + "amino_acid", + "amino_acid", + "amino_acid", + "amino_acid", + "amino_acid", + "amino_acid", + "amino_acid" + ] + } + ] + ], + "nvalues": 1 + }, + "storage_path": "/home/kwibus/Documents/Cecam/testfiles/dataDani/mcv1900003_trajectory.bin", + "id": "62c5ba5b9f61194d3ec44335" +} +] diff --git a/optimade/server/entry_collections/entry_collections.py b/optimade/server/entry_collections/entry_collections.py index caa4593fe..749c042bc 100644 --- a/optimade/server/entry_collections/entry_collections.py +++ b/optimade/server/entry_collections/entry_collections.py @@ -382,16 +382,28 @@ def handle_query_params( cursor_kwargs["limit"] = CONFIG.page_limit # response_fields - cursor_kwargs["projection"] = { - f"{self.resource_mapper.get_backend_field(f)}": True - for f in self.all_fields - } if getattr(params, "response_fields", False): response_fields = set(params.response_fields.split(",")) response_fields |= self.resource_mapper.get_required_fields() + cursor_kwargs["projection"] = { + f"{self.resource_mapper.get_backend_field(f)}": True + for f in response_fields # self.all_fields + } else: - response_fields = self.all_fields.copy() + response_fields = getattr( + self.resource_mapper, "STANDARD_FIELDS", self.all_fields.copy() + ) + cursor_kwargs["projection"] = { + f"{self.resource_mapper.get_backend_field(f)}": True + for f in self.all_fields + } + response_fields |= set( + [ + f"_{self.provider_prefix}_{field_name}" + for field_name in self.provider_fields + ] + ) cursor_kwargs["fields"] = response_fields diff --git a/optimade/server/entry_collections/mongo.py b/optimade/server/entry_collections/mongo.py index e4e2c1e8f..e762cb9eb 100644 --- a/optimade/server/entry_collections/mongo.py +++ b/optimade/server/entry_collections/mongo.py @@ -58,12 +58,16 @@ def __init__( MongoTransformer(mapper=resource_mapper), ) + self.name = name self.collection = CLIENT[database][name] # check aliases do not clash with mongo operators self._check_aliases(self.resource_mapper.all_aliases()) self._check_aliases(self.resource_mapper.all_length_aliases()) + def __str__(self) -> str: + return f'' + def __len__(self) -> int: """Returns the total number of entries in the collection.""" return self.collection.estimated_document_count() @@ -154,8 +158,8 @@ def handle_query_params( # Handle MongoDB ObjectIDs: # - If they were not requested, then explicitly remove them # - If they were requested, then cast them to strings in the response - if "_id" not in criteria.get("projection", {}): - criteria["projection"]["_id"] = False + if criteria.get("projection", None) == None: + criteria["projection"] = {} if "page_above" in criteria: raise NotImplementedError( diff --git a/optimade/server/main.py b/optimade/server/main.py index f47f2a71a..381caee1a 100644 --- a/optimade/server/main.py +++ b/optimade/server/main.py @@ -30,6 +30,7 @@ links, references, structures, + trajectories, versions, ) from optimade.server.routers.utils import BASE_URL_PREFIXES, JSONAPIResponse @@ -149,13 +150,13 @@ def load_entries(endpoint_name: str, endpoint_collection: EntryCollection): app.add_exception_handler(exception, handler) # Add various endpoints to unversioned URL -for endpoint in (info, links, references, structures, landing, versions): +for endpoint in (info, links, references, structures, trajectories, landing, versions): app.include_router(endpoint.router) def add_major_version_base_url(app: FastAPI): """Add mandatory vMajor endpoints, i.e. all except versions.""" - for endpoint in (info, links, references, structures, landing): + for endpoint in (info, links, references, structures, trajectories, landing): app.include_router(endpoint.router, prefix=BASE_URL_PREFIXES["major"]) @@ -167,5 +168,5 @@ def add_optional_versioned_base_urls(app: FastAPI): ``` """ for version in ("minor", "patch"): - for endpoint in (info, links, references, structures, landing): + for endpoint in (info, links, references, structures, trajectories, landing): app.include_router(endpoint.router, prefix=BASE_URL_PREFIXES[version]) diff --git a/optimade/server/mappers/__init__.py b/optimade/server/mappers/__init__.py index 9fd710fd1..afe675441 100644 --- a/optimade/server/mappers/__init__.py +++ b/optimade/server/mappers/__init__.py @@ -2,10 +2,12 @@ from .links import * # noqa: F403 from .references import * # noqa: F403 from .structures import * # noqa: F403 +from .trajectories import * # noqa: F403 __all__ = ( entries.__all__ # type: ignore[name-defined] # noqa: F405 + links.__all__ # type: ignore[name-defined] # noqa: F405 + references.__all__ # type: ignore[name-defined] # noqa: F405 + structures.__all__ # type: ignore[name-defined] # noqa: F405 + + trajectories.__all__ # type: ignore[name-defined] # noqa: F405 ) diff --git a/optimade/server/mappers/entries.py b/optimade/server/mappers/entries.py index 8f499f9b5..2b59cb586 100644 --- a/optimade/server/mappers/entries.py +++ b/optimade/server/mappers/entries.py @@ -4,6 +4,7 @@ from typing import Any from optimade.models.entries import EntryResource +from optimade.server.config import CONFIG # A number that approximately tracks the number of types with mappers # so that the global caches can be set to the correct size. @@ -73,7 +74,7 @@ class BaseResourceMapper: LENGTH_ALIASES: tuple[tuple[str, str], ...] = () PROVIDER_FIELDS: tuple[str, ...] = () ENTRY_RESOURCE_CLASS: type[EntryResource] = EntryResource - RELATIONSHIP_ENTRY_TYPES: set[str] = {"references", "structures"} + RELATIONSHIP_ENTRY_TYPES: set[str] = {"references", "structures", "trajectories"} TOP_LEVEL_NON_ATTRIBUTES_FIELDS: set[str] = {"id", "type", "relationships", "links"} @classmethod @@ -234,6 +235,9 @@ def get_backend_field(cls, optimade_field: str) -> str: alias = dict(cls.all_aliases()).get(split[0], None) if alias is not None: return alias + ("." + ".".join(split[1:]) if len(split) > 1 else "") + prefix = f"_{CONFIG.provider.prefix}_" + if split[0].startswith(prefix): + return optimade_field.replace(prefix, "") return optimade_field @classmethod @@ -359,6 +363,9 @@ def map_back(cls, doc: dict) -> dict: if field not in cls.TOP_LEVEL_NON_ATTRIBUTES_FIELDS: del newdoc[field] + # Remove the mongo internal id since it is not serializable + if attributes.get("_id", None): del attributes["_id"] + newdoc["type"] = cls.ENDPOINT newdoc["attributes"] = attributes diff --git a/optimade/server/mappers/trajectories.py b/optimade/server/mappers/trajectories.py new file mode 100644 index 000000000..bc0782248 --- /dev/null +++ b/optimade/server/mappers/trajectories.py @@ -0,0 +1,170 @@ +from optimade.server.mappers.entries import BaseResourceMapper +from optimade.models.entries import EntryResourceAttributes +from optimade.models.trajectories import TrajectoryResource +from optimade.models.structures import StructureResourceAttributes +from bson.objectid import ObjectId +from collections import Counter +from optimade.server.config import CONFIG + +__all__ = ("TrajectoryMapper",) + + +class TrajectoryMapper(BaseResourceMapper): + # TODO add length aliases for trajectory specific properties + LENGTH_ALIASES = ( + ("elements", "nelements"), + ("element_ratios", "nelements"), + ("cartesian_site_positions", "nsites"), + ("species_at_sites", "nsites"), + ) + HIDDEN_FIELDS = ["_id"] + + REFERENCE_STRUCTURE_FIELDS = list(StructureResourceAttributes.__fields__.keys()) + STANDARD_FIELDS = ( + {"reference_structure", "reference_frame", "nframes", "available_properties"} + .union(BaseResourceMapper.get_required_fields()) + .union(EntryResourceAttributes.__fields__.keys()) + ) + ENTRY_RESOURCE_CLASS = TrajectoryResource + ENDPOINT = "trajectories" + + @classmethod + def map_back(cls, doc: dict) -> dict: + # DANI: The system is too limited to handle what we have in the database + # DANI: A project may have multiple trajectories + # DANI: In order to keep things simple we will return the reference MD trajectory + project_id = doc["_id"] + reference_md_index = doc["mdref"] + reference_md = doc["mds"][reference_md_index] + nframes = reference_md["frames"] + reference_frame = reference_md.get("refframe", nframes) + natoms = reference_md["atoms"] + # Clean some fields from the project data so they are further parsed and renamed + if doc.get("_id", None): del doc["_id"] + if doc.get("mds", None): del doc["mds"] + # Map the project document to an optimade format + # TODO check whether fields are not in the exclude fields so we do not needlessly make an effort to generate them here. + mapped_doc = super().map_back(doc) + if mapped_doc["id"] is None: + mapped_doc["id"] = project_id + if "nframes" not in mapped_doc["attributes"]: + mapped_doc["attributes"]["nframes"] = nframes + if "last_modified" not in mapped_doc["attributes"]: + # TODO Add the Modification date to the database. + mapped_doc["attributes"]["last_modified"] = None + if "reference_frame" not in mapped_doc["attributes"]: + # Sometimes the trajectory starts with an unequilibrated structure so the last frame is more representative. + mapped_doc["attributes"]["reference_frame"] = reference_frame + + # get species from sites + from optimade.server.entry_collections.mongo import CLIENT + from optimade.server.routers.utils import get_from_binary_gridfs + + # Get the topology associated to this project + db = CLIENT[CONFIG.mongo_database] + topology_collection = db["topologies"] + topology = topology_collection.find_one({"project": ObjectId(project_id)}) + # Modifiy the reference structure to make it optimade-compliant + mapped_doc["attributes"]["reference_structure"] = {"nsites": natoms} + if "species_at_sites" not in CONFIG.exclude_from_reference_structure: + mapped_doc["attributes"]["reference_structure"][ + "species_at_sites" + ] = topology["atom_names"] + # generate the species + species = [] + found = [] + if "species" not in CONFIG.exclude_from_reference_structure: + for i in range(mapped_doc["attributes"]["reference_structure"]["nsites"]): + if topology["atom_names"][i] not in found: + found.append(topology["atom_names"][i]) + species.append( + { + "name": topology["atom_names"][i], + "chemical_symbols": [topology["atom_elements"][i]], + "concentration": [1.0], + } + ) + # Todo check whether it is faster to add concentration in a later step. + mapped_doc["attributes"]["reference_structure"]["species"] = species + + if "elements" not in CONFIG.exclude_from_reference_structure: + element_stat = Counter(topology["atom_elements"]) + mapped_doc["attributes"]["reference_structure"]["elements"] = sorted( + list(element_stat) + ) + if "nelements" not in CONFIG.exclude_from_reference_structure: + mapped_doc["attributes"]["reference_structure"]["nelements"] = len( + mapped_doc["attributes"]["reference_structure"]["elements"] + ) + if "elements_ratios" not in CONFIG.exclude_from_reference_structure: + mapped_doc["attributes"]["reference_structure"]["elements_ratios"] = [ + element_stat[element] + / mapped_doc["attributes"]["reference_structure"]["nsites"] + for element in mapped_doc["attributes"]["reference_structure"][ + "elements" + ] + ] + mapped_doc["attributes"]["reference_structure"]["dimension_types"] = [1, 1, 1] + if "nperiodic_dimensions" not in CONFIG.exclude_from_reference_structure: + mapped_doc["attributes"]["reference_structure"]["nperiodic_dimensions"] = 3 + if "lattice_vectors" not in CONFIG.exclude_from_reference_structure: + mapped_doc["attributes"]["reference_structure"][ + "lattice_vectors" + ] = None # Todo: At the moment the lattice vectors are not curated Only the length of the vectors is stored in the database but not the angles. + if "cartesian_site_positions" not in CONFIG.exclude_from_reference_structure: + mapped_doc["attributes"]["reference_structure"][ + "cartesian_site_positions" + ] = get_from_binary_gridfs( + project_id, + "trajectory.bin", + mapped_doc["attributes"]["reference_frame"] - 1, + mapped_doc["attributes"]["reference_frame"], + 1, + mapped_doc["attributes"]["reference_structure"]["nsites"], + )[ + 0 + ].tolist() # TODO The conversion to a list here is redundant when the output format is hdf5. The pydantic model however does not seem to handle numpy arrays. + mapped_doc["attributes"]["reference_structure"]["structure_features"] = [] + mapped_doc["attributes"][ + "_" + CONFIG.provider.prefix + "_residues_at_sites" + ] = topology["atom_residue_indices"] + residues = [] + for i, name in enumerate(topology["residue_names"]): + number = topology["residue_numbers"][i] + if topology["residue_icodes"] is not None: + icode = topology["residue_icodes"][i] + else: + icode = None + residue = {"name": name, "number": number, "icode": icode} + if topology["residue_chain_indices"] is not None: + residue["chain"] = topology["chain_names"][ + topology["residue_chain_indices"][i] + ] + residues.append(residue) + mapped_doc["attributes"]["_" + CONFIG.provider.prefix + "_residues"] = residues + + if "available_properties" not in mapped_doc["attributes"]: + mapped_doc["attributes"]["available_properties"] = { + "cartesian_site_positions": { + "frame_serialization_format": "explicit", + "nvalues": mapped_doc["attributes"]["nframes"], + } + } + mapped_doc["attributes"]["available_properties"]["lattice_vectors"] = { + "frame_serialization_format": "constant", + "nvalues": 1, + } + mapped_doc["attributes"]["available_properties"]["species"] = { + "frame_serialization_format": "constant", + "nvalues": 1, + } + mapped_doc["attributes"]["available_properties"]["dimension_types"] = { + "frame_serialization_format": "constant", + "nvalues": 1, + } + mapped_doc["attributes"]["available_properties"]["species_at_sites"] = { + "frame_serialization_format": "constant", + "nvalues": 1, + } + + return mapped_doc \ No newline at end of file diff --git a/optimade/server/query_params.py b/optimade/server/query_params.py index e37bcd8c4..9a476f9d1 100644 --- a/optimade/server/query_params.py +++ b/optimade/server/query_params.py @@ -171,6 +171,21 @@ class EntryListingQueryParams(BaseQueryParams): where MAJOR is a major version and MINOR is a minor version of the API. For example, if a client appends `api_hint=v1.0` to the query string, the hint provided is for major version 1 and minor version 0. + first_frame (int): first_frame specifies the first frame that should be returned from a trajectory. + The value MUST be larger than 0 and MUST be less than or equal to nframes.(The total number of frames in the trajectory) + If this is not the case :http-error:`400 Bad Request` MUST be returned with a message indicating that the value for this field is incorrect. ToDo implement this check + The first frame is frame 1. + The default value is 1. + + last_frame (int): last_frame specifies the last frame that should be returned from a trajectory. + The value MUST be larger or equal to :property:`first_frame` and MUST be less than or equal to `nframes`_ (the total number of frames in the trajectory). + If this is not the case :http-error:`400 Bad Request` MUST be returned with a message indicating that the value for this field is incorrect. ToDo implement this check + The default value is `nframes`_-1. + + frame_step (int): Specifies that data should only be returned for one out of every :property:`frame_step` frames. + The value MUST be larger or equal to 1 and MUST be less than or equal to the total number of frames. + If this is not the case :http-error:`400 Bad Request` MUST be returned with a message indicating that the value for this field is incorrect. + The default value is 1. """ # The reference server implementation only supports offset/number-based pagination diff --git a/optimade/server/routers/__init__.py b/optimade/server/routers/__init__.py index 266518dbe..a9eaa64bd 100644 --- a/optimade/server/routers/__init__.py +++ b/optimade/server/routers/__init__.py @@ -1,9 +1,11 @@ from .links import links_coll from .references import references_coll from .structures import structures_coll +from .trajectories import trajectories_coll ENTRY_COLLECTIONS = { "links": links_coll, "references": references_coll, "structures": structures_coll, + "trajectories": trajectories_coll, } diff --git a/optimade/server/routers/trajectories.py b/optimade/server/routers/trajectories.py new file mode 100644 index 000000000..4fa48c9a3 --- /dev/null +++ b/optimade/server/routers/trajectories.py @@ -0,0 +1,57 @@ +from fastapi import APIRouter, Depends, Request + +from optimade.models import ( + TrajectoryResource, + TrajectoryResponseMany, + TrajectoryResponseOne, +) +from optimade.server.config import CONFIG +from optimade.server.entry_collections import create_collection +from optimade.server.mappers import TrajectoryMapper +from optimade.server.query_params import EntryListingQueryParams, SingleEntryQueryParams +from optimade.server.routers.utils import get_entries, get_single_entry +from optimade.server.schemas import ERROR_RESPONSES + +router = APIRouter(redirect_slashes=True) + +trajectories_coll = create_collection( + name=CONFIG.trajectories_collection, + resource_cls=TrajectoryResource, + resource_mapper=TrajectoryMapper, +) + + +@router.get( + "/trajectories", + response_model=TrajectoryResponseMany, + response_model_exclude_unset=True, + tags=["Trajectories"], + responses=ERROR_RESPONSES, +) +def get_trajectories( + request: Request, params: EntryListingQueryParams = Depends() +) -> TrajectoryResponseMany: + return get_entries( + collection=trajectories_coll, + request=request, + params=params, + ) + + +@router.get( + "/trajectories/{entry_id:path}", + response_model=TrajectoryResponseOne, + response_model_exclude_unset=True, + tags=["Trajectories"], + responses=ERROR_RESPONSES, +) +def get_single_trajectory( + request: Request, entry_id: str, params: SingleEntryQueryParams = Depends() +) -> TrajectoryResponseOne: + return get_single_entry( + collection=trajectories_coll, + entry_id=entry_id, + response=TrajectoryResponseOne, + request=request, + params=params, + ) \ No newline at end of file diff --git a/optimade/server/schemas.py b/optimade/server/schemas.py index 93d2d0248..337231b58 100644 --- a/optimade/server/schemas.py +++ b/optimade/server/schemas.py @@ -9,6 +9,7 @@ ErrorResponse, ReferenceResource, StructureResource, + TrajectoryResource, ) from optimade.models.types import NoneType, _get_origin_type @@ -30,6 +31,7 @@ ENTRY_INFO_SCHEMAS: dict[str, type[EntryResource]] = { "structures": StructureResource, "references": ReferenceResource, + "trajectories": TrajectoryResource, } """This dictionary is used to define the `/info/` endpoints.""" diff --git a/optimade/validator/config.py b/optimade/validator/config.py index 0fc6eda3c..af00b2c12 100644 --- a/optimade/validator/config.py +++ b/optimade/validator/config.py @@ -28,6 +28,8 @@ ValidatorReferenceResponseOne, ValidatorStructureResponseMany, ValidatorStructureResponseOne, + ValidatorTrajectoryResponseOne, + ValidatorTrajectoryResponseMany, ) __all__ = ("ValidatorConfig", "VALIDATOR_CONFIG") @@ -39,7 +41,7 @@ for endp in ENTRY_INFO_SCHEMAS } -_ENTRY_ENDPOINTS = ("structures", "references", "calculations") +_ENTRY_ENDPOINTS = ("structures", "references", "calculations", "trajectories") _NON_ENTRY_ENDPOINTS = ("info", "links", "versions") @@ -49,6 +51,8 @@ "references/": ValidatorReferenceResponseOne, "structures": ValidatorStructureResponseMany, "structures/": ValidatorStructureResponseOne, + "trajectories": ValidatorTrajectoryResponseMany, + "trajectories/": ValidatorTrajectoryResponseOne, "info": InfoResponse, "links": ValidatorLinksResponse, } diff --git a/optimade/validator/utils.py b/optimade/validator/utils.py index fde882adb..524fb1097 100644 --- a/optimade/validator/utils.py +++ b/optimade/validator/utils.py @@ -31,6 +31,7 @@ ReferenceResource, ResponseMeta, StructureResource, + TrajectoryResource, ) from optimade.models.optimade_json import Success @@ -432,3 +433,9 @@ class ValidatorStructureResponseOne(ValidatorEntryResponseOne): class ValidatorStructureResponseMany(ValidatorEntryResponseMany): data: list[StructureResource] = Field(...) + +class ValidatorTrajectoryResponseOne(ValidatorEntryResponseOne): + data: TrajectoryResource = Field(...) + +class ValidatorTrajectoryResponseMany(ValidatorEntryResponseMany): + data: list[TrajectoryResource] = Field(...) diff --git a/optimade_config.json b/optimade_config.json index 776949fa4..46e7120a9 100644 --- a/optimade_config.json +++ b/optimade_config.json @@ -20,6 +20,9 @@ "structures": [ "band_gap", {"name": "chemsys", "type": "string", "description": "A string representing the chemical system in an ordered fashion"} + ], + "trajectories": [ + {"name": "time", "description": "The time belonging to each frame.", "unit": "ps", "type": "dictionary"} ] }, "aliases": { diff --git a/tests/server/entry_collections/test_entry_collections.py b/tests/server/entry_collections/test_entry_collections.py index 5387d77be..c32fdf0ff 100644 --- a/tests/server/entry_collections/test_entry_collections.py +++ b/tests/server/entry_collections/test_entry_collections.py @@ -7,6 +7,7 @@ def test_get_attribute_fields(): LinksResourceAttributes, ReferenceResourceAttributes, StructureResourceAttributes, + TrajectoryResourceAttributes, ) from optimade.server.routers import ENTRY_COLLECTIONS @@ -14,6 +15,7 @@ def test_get_attribute_fields(): "links": LinksResourceAttributes, "references": ReferenceResourceAttributes, "structures": StructureResourceAttributes, + "trajectories": TrajectoryResourceAttributes, } # Make sure we're hitting all collections diff --git a/tests/server/query_params/conftest.py b/tests/server/query_params/conftest.py index 0d8a2c2a0..b4d9fbcab 100644 --- a/tests/server/query_params/conftest.py +++ b/tests/server/query_params/conftest.py @@ -62,6 +62,7 @@ def check_required_fields_response(get_good_response): "links": mappers.LinksMapper, "references": mappers.ReferenceMapper, "structures": mappers.StructureMapper, + "trajectories": mappers.TrajectoryMapper, } def inner( From d319ba8bc96100bcffd41e8fdc6162c8e22e9047 Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Thu, 18 Sep 2025 16:22:07 +0300 Subject: [PATCH 2/6] trajectory models --- optimade/models/trajectories.py | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/optimade/models/trajectories.py b/optimade/models/trajectories.py index 2cfb8c008..34920537c 100644 --- a/optimade/models/trajectories.py +++ b/optimade/models/trajectories.py @@ -2,7 +2,7 @@ # import warnings from typing import List, Optional, Any, Annotated from enum import IntEnum -from pydantic import BaseModel +from pydantic import ConfigDict, BaseModel from optimade.models.entries import EntryResourceAttributes, EntryResource from optimade.models.utils import ( @@ -138,9 +138,7 @@ class AvailablePropertyAttributes(BaseModel): support=SupportLevel.OPTIONAL, queryable=SupportLevel.OPTIONAL, ) - - class Config: - extra = "allow" + model_config = ConfigDict(extra="allow") class TrajectoryDataAttributes(AvailablePropertySubfields): @@ -227,9 +225,6 @@ def __init__(self, **kwargs): queryable=SupportLevel.OPTIONAL, ) - class Config: - underscore_attrs_are_private = True - class TrajectoryResourceAttributes(EntryResourceAttributes): """This class contains the Field for the attributes used to represent a trajectory, e.g. reference structure.""" @@ -524,4 +519,4 @@ class TrajectoryResource(EntryResource): ), ] - attributes: TrajectoryResourceAttributes \ No newline at end of file + attributes: TrajectoryResourceAttributes From 177f122f77811104396f03d19ffe9cbf1db009e1 Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Thu, 18 Sep 2025 16:25:51 +0300 Subject: [PATCH 3/6] Update mapper for trajectories to pydantic 2 --- docs/api_reference/models/trajectories.md | 2 +- .../server/mappers/trajectories.md | 2 +- .../server/routers/trajectories.md | 2 +- optimade/server/mappers/trajectories.py | 43 +++++++++++-------- 4 files changed, 28 insertions(+), 21 deletions(-) diff --git a/docs/api_reference/models/trajectories.md b/docs/api_reference/models/trajectories.md index 7f59d20e1..dfe8cc693 100644 --- a/docs/api_reference/models/trajectories.md +++ b/docs/api_reference/models/trajectories.md @@ -2,4 +2,4 @@ ::: optimade.models.trajectories options: - show_if_no_docstring: true \ No newline at end of file + show_if_no_docstring: true diff --git a/docs/api_reference/server/mappers/trajectories.md b/docs/api_reference/server/mappers/trajectories.md index a0b613aaa..6f291e801 100644 --- a/docs/api_reference/server/mappers/trajectories.md +++ b/docs/api_reference/server/mappers/trajectories.md @@ -1,3 +1,3 @@ # trajectories -::: optimade.server.mappers.trajectories \ No newline at end of file +::: optimade.server.mappers.trajectories diff --git a/docs/api_reference/server/routers/trajectories.md b/docs/api_reference/server/routers/trajectories.md index 656996b92..ec935992f 100644 --- a/docs/api_reference/server/routers/trajectories.md +++ b/docs/api_reference/server/routers/trajectories.md @@ -1,3 +1,3 @@ # trajectories -::: optimade.server.routers.trajectories \ No newline at end of file +::: optimade.server.routers.trajectories diff --git a/optimade/server/mappers/trajectories.py b/optimade/server/mappers/trajectories.py index bc0782248..2bda8d85b 100644 --- a/optimade/server/mappers/trajectories.py +++ b/optimade/server/mappers/trajectories.py @@ -1,10 +1,12 @@ -from optimade.server.mappers.entries import BaseResourceMapper +from collections import Counter + +from bson.objectid import ObjectId + from optimade.models.entries import EntryResourceAttributes -from optimade.models.trajectories import TrajectoryResource from optimade.models.structures import StructureResourceAttributes -from bson.objectid import ObjectId -from collections import Counter +from optimade.models.trajectories import TrajectoryResource from optimade.server.config import CONFIG +from optimade.server.mappers.entries import BaseResourceMapper __all__ = ("TrajectoryMapper",) @@ -19,11 +21,14 @@ class TrajectoryMapper(BaseResourceMapper): ) HIDDEN_FIELDS = ["_id"] - REFERENCE_STRUCTURE_FIELDS = list(StructureResourceAttributes.__fields__.keys()) - STANDARD_FIELDS = ( - {"reference_structure", "reference_frame", "nframes", "available_properties"} - .union(BaseResourceMapper.get_required_fields()) - .union(EntryResourceAttributes.__fields__.keys()) + REFERENCE_STRUCTURE_FIELDS = list(StructureResourceAttributes.model_fields.keys()) + STANDARD_FIELDS = { + "reference_structure", + "reference_frame", + "nframes", + "available_properties", + }.union(BaseResourceMapper.get_required_fields()).union( + EntryResourceAttributes.model_fields.keys() ) ENTRY_RESOURCE_CLASS = TrajectoryResource ENDPOINT = "trajectories" @@ -40,8 +45,10 @@ def map_back(cls, doc: dict) -> dict: reference_frame = reference_md.get("refframe", nframes) natoms = reference_md["atoms"] # Clean some fields from the project data so they are further parsed and renamed - if doc.get("_id", None): del doc["_id"] - if doc.get("mds", None): del doc["mds"] + if doc.get("_id", None): + del doc["_id"] + if doc.get("mds", None): + del doc["mds"] # Map the project document to an optimade format # TODO check whether fields are not in the exclude fields so we do not needlessly make an effort to generate them here. mapped_doc = super().map_back(doc) @@ -67,9 +74,9 @@ def map_back(cls, doc: dict) -> dict: # Modifiy the reference structure to make it optimade-compliant mapped_doc["attributes"]["reference_structure"] = {"nsites": natoms} if "species_at_sites" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"][ - "species_at_sites" - ] = topology["atom_names"] + mapped_doc["attributes"]["reference_structure"]["species_at_sites"] = ( + topology["atom_names"] + ) # generate the species species = [] found = [] @@ -108,9 +115,9 @@ def map_back(cls, doc: dict) -> dict: if "nperiodic_dimensions" not in CONFIG.exclude_from_reference_structure: mapped_doc["attributes"]["reference_structure"]["nperiodic_dimensions"] = 3 if "lattice_vectors" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"][ - "lattice_vectors" - ] = None # Todo: At the moment the lattice vectors are not curated Only the length of the vectors is stored in the database but not the angles. + mapped_doc["attributes"]["reference_structure"]["lattice_vectors"] = ( + None # Todo: At the moment the lattice vectors are not curated Only the length of the vectors is stored in the database but not the angles. + ) if "cartesian_site_positions" not in CONFIG.exclude_from_reference_structure: mapped_doc["attributes"]["reference_structure"][ "cartesian_site_positions" @@ -167,4 +174,4 @@ def map_back(cls, doc: dict) -> dict: "nvalues": 1, } - return mapped_doc \ No newline at end of file + return mapped_doc From dde2c95c42b1a337d850ab274de73e52f6237880 Mon Sep 17 00:00:00 2001 From: dbeltran Date: Thu, 18 Sep 2025 20:18:52 +0200 Subject: [PATCH 4/6] fixes --- optimade/models/trajectories.py | 19 ++ optimade/server/data/test_data.jsonl | 3 + .../entry_collections/entry_collections.py | 22 +-- optimade/server/mappers/entries.py | 3 - optimade/server/mappers/trajectories.py | 171 ++---------------- tests/server/conftest.py | 18 +- 6 files changed, 51 insertions(+), 185 deletions(-) diff --git a/optimade/models/trajectories.py b/optimade/models/trajectories.py index 34920537c..ef481dbbd 100644 --- a/optimade/models/trajectories.py +++ b/optimade/models/trajectories.py @@ -2,6 +2,7 @@ # import warnings from typing import List, Optional, Any, Annotated from enum import IntEnum +from datetime import datetime from pydantic import ConfigDict, BaseModel from optimade.models.entries import EntryResourceAttributes, EntryResource @@ -176,6 +177,24 @@ def __init__(self, **kwargs): support=SupportLevel.OPTIONAL, queryable=SupportLevel.OPTIONAL, ) + last_modified: Annotated[ + datetime | None, + OptimadeField( + description="""Date and time representing when the entry was last modified. + +- **Type**: timestamp. + +- **Requirements/Conventions**: + - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be `null`. + - **Query**: MUST be a queryable property with support for all mandatory filter features. + - **Response**: REQUIRED in the response unless the query parameter `response_fields` is present and does not include this property. + +- **Example**: + - As part of JSON response format: `"2007-04-05T14:30:20Z"` (i.e., encoded as an [RFC 3339 Internet Date/Time Format](https://tools.ietf.org/html/rfc3339#section-5.6) string.)""", + support=SupportLevel.SHOULD, + queryable=SupportLevel.MUST, + ), + ] offset_sparse: Optional[int] = OptimadeField( None, description="""If :property:`frame_serialization_format` is set to :val:` "explicit_regular_sparse"` this property gives the frame number to which the first value belongs. diff --git a/optimade/server/data/test_data.jsonl b/optimade/server/data/test_data.jsonl index f1f586199..1d375d151 100644 --- a/optimade/server/data/test_data.jsonl +++ b/optimade/server/data/test_data.jsonl @@ -22,3 +22,6 @@ {"type": "references", "id": "maddox1988", "attributes": {"immutable_id": "5cfb441f053b174410701bed", "last_modified": {"$date": "2019-11-27T14:24:37.331Z"}, "authors": [{"name": "John Maddox", "firstname": "John", "lastname": "Maddox"}], "year": "1988", "title": "Crystals From First Principles", "journal": "Nature", "doi": "10.1038/335201a0"}} {"type": "references", "id": "dummy/2019", "attributes": {"immutable_id": "5cfb441f053b174410701bea", "last_modified": {"$date": "2019-11-23T14:24:37.332Z"}, "authors": [{"name": "A Nother", "firstname": "A", "lastname": "Nother"}], "year": "2019", "title": "Dummy reference that should remain orphaned from all structures for testing purposes", "journal": "JACS", "doi": "10.1038/00000"}} {"type": "references", "id": "dummy/2022", "attributes": {"immutable_id": "98fb441f053b1744107019e3", "last_modified": {"$date": "2022-01-23T14:24:37.332Z"}, "authors": [{"name": "A Nother", "firstname": "A", "lastname": "Nother"}], "year": "2019", "note": "Dummy reference", "title": "Just another title", "journal": "JACS"}} +{"type": "trajectories", "id": "dummy_traj_01", "attributes": 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"species": {"frame_serialization_format": "constant","storage_method": "mongo","values": [[ {"name": "O","chemical_symbols": ["O"],"concentration": [1],"mass": [15.999] }, {"name": "Br","chemical_symbols": ["Br"],"concentration": [1],"mass": [79.904] }]] }, "dimension_types": {"frame_serialization_format": "constant","storage_method": "mongo","values": [null] }, "species_at_sites": {"frame_serialization_format": "constant","storage_method": "mongo","values": [[ "O", "Br", "Br"]] }, "storage_path": "/home/kwibus/Documents/Cecam/testfiles/622b548fe73216ae229b188b.hdf5", "id": "622b548fe73216ae229b188b"}} diff --git a/optimade/server/entry_collections/entry_collections.py b/optimade/server/entry_collections/entry_collections.py index 749c042bc..caa4593fe 100644 --- a/optimade/server/entry_collections/entry_collections.py +++ b/optimade/server/entry_collections/entry_collections.py @@ -382,28 +382,16 @@ def handle_query_params( cursor_kwargs["limit"] = CONFIG.page_limit # response_fields + cursor_kwargs["projection"] = { + f"{self.resource_mapper.get_backend_field(f)}": True + for f in self.all_fields + } if getattr(params, "response_fields", False): response_fields = set(params.response_fields.split(",")) response_fields |= self.resource_mapper.get_required_fields() - cursor_kwargs["projection"] = { - f"{self.resource_mapper.get_backend_field(f)}": True - for f in response_fields # self.all_fields - } else: - response_fields = getattr( - self.resource_mapper, "STANDARD_FIELDS", self.all_fields.copy() - ) - cursor_kwargs["projection"] = { - f"{self.resource_mapper.get_backend_field(f)}": True - for f in self.all_fields - } - response_fields |= set( - [ - f"_{self.provider_prefix}_{field_name}" - for field_name in self.provider_fields - ] - ) + response_fields = self.all_fields.copy() cursor_kwargs["fields"] = response_fields diff --git a/optimade/server/mappers/entries.py b/optimade/server/mappers/entries.py index 2b59cb586..2d9c1552a 100644 --- a/optimade/server/mappers/entries.py +++ b/optimade/server/mappers/entries.py @@ -235,9 +235,6 @@ def get_backend_field(cls, optimade_field: str) -> str: alias = dict(cls.all_aliases()).get(split[0], None) if alias is not None: return alias + ("." + ".".join(split[1:]) if len(split) > 1 else "") - prefix = f"_{CONFIG.provider.prefix}_" - if split[0].startswith(prefix): - return optimade_field.replace(prefix, "") return optimade_field @classmethod diff --git a/optimade/server/mappers/trajectories.py b/optimade/server/mappers/trajectories.py index 2bda8d85b..92f6c0cf1 100644 --- a/optimade/server/mappers/trajectories.py +++ b/optimade/server/mappers/trajectories.py @@ -19,159 +19,24 @@ class TrajectoryMapper(BaseResourceMapper): ("cartesian_site_positions", "nsites"), ("species_at_sites", "nsites"), ) - HIDDEN_FIELDS = ["_id"] - - REFERENCE_STRUCTURE_FIELDS = list(StructureResourceAttributes.model_fields.keys()) - STANDARD_FIELDS = { - "reference_structure", - "reference_frame", - "nframes", - "available_properties", - }.union(BaseResourceMapper.get_required_fields()).union( - EntryResourceAttributes.model_fields.keys() - ) + #HIDDEN_FIELDS = ["_id"] + + #REFERENCE_STRUCTURE_FIELDS = list(set(StructureResourceAttributes.model_fields.keys()) - {"last_modified"}) + # STANDARD_FIELDS = { + # "reference_structure", + # "reference_frame", + # "nframes", + # "available_properties", + # }.union(BaseResourceMapper.get_required_fields()).union( + # EntryResourceAttributes.model_fields.keys() + # ) ENTRY_RESOURCE_CLASS = TrajectoryResource ENDPOINT = "trajectories" - @classmethod - def map_back(cls, doc: dict) -> dict: - # DANI: The system is too limited to handle what we have in the database - # DANI: A project may have multiple trajectories - # DANI: In order to keep things simple we will return the reference MD trajectory - project_id = doc["_id"] - reference_md_index = doc["mdref"] - reference_md = doc["mds"][reference_md_index] - nframes = reference_md["frames"] - reference_frame = reference_md.get("refframe", nframes) - natoms = reference_md["atoms"] - # Clean some fields from the project data so they are further parsed and renamed - if doc.get("_id", None): - del doc["_id"] - if doc.get("mds", None): - del doc["mds"] - # Map the project document to an optimade format - # TODO check whether fields are not in the exclude fields so we do not needlessly make an effort to generate them here. - mapped_doc = super().map_back(doc) - if mapped_doc["id"] is None: - mapped_doc["id"] = project_id - if "nframes" not in mapped_doc["attributes"]: - mapped_doc["attributes"]["nframes"] = nframes - if "last_modified" not in mapped_doc["attributes"]: - # TODO Add the Modification date to the database. - mapped_doc["attributes"]["last_modified"] = None - if "reference_frame" not in mapped_doc["attributes"]: - # Sometimes the trajectory starts with an unequilibrated structure so the last frame is more representative. - mapped_doc["attributes"]["reference_frame"] = reference_frame - - # get species from sites - from optimade.server.entry_collections.mongo import CLIENT - from optimade.server.routers.utils import get_from_binary_gridfs - - # Get the topology associated to this project - db = CLIENT[CONFIG.mongo_database] - topology_collection = db["topologies"] - topology = topology_collection.find_one({"project": ObjectId(project_id)}) - # Modifiy the reference structure to make it optimade-compliant - mapped_doc["attributes"]["reference_structure"] = {"nsites": natoms} - if "species_at_sites" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"]["species_at_sites"] = ( - topology["atom_names"] - ) - # generate the species - species = [] - found = [] - if "species" not in CONFIG.exclude_from_reference_structure: - for i in range(mapped_doc["attributes"]["reference_structure"]["nsites"]): - if topology["atom_names"][i] not in found: - found.append(topology["atom_names"][i]) - species.append( - { - "name": topology["atom_names"][i], - "chemical_symbols": [topology["atom_elements"][i]], - "concentration": [1.0], - } - ) - # Todo check whether it is faster to add concentration in a later step. - mapped_doc["attributes"]["reference_structure"]["species"] = species - - if "elements" not in CONFIG.exclude_from_reference_structure: - element_stat = Counter(topology["atom_elements"]) - mapped_doc["attributes"]["reference_structure"]["elements"] = sorted( - list(element_stat) - ) - if "nelements" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"]["nelements"] = len( - mapped_doc["attributes"]["reference_structure"]["elements"] - ) - if "elements_ratios" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"]["elements_ratios"] = [ - element_stat[element] - / mapped_doc["attributes"]["reference_structure"]["nsites"] - for element in mapped_doc["attributes"]["reference_structure"][ - "elements" - ] - ] - mapped_doc["attributes"]["reference_structure"]["dimension_types"] = [1, 1, 1] - if "nperiodic_dimensions" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"]["nperiodic_dimensions"] = 3 - if "lattice_vectors" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"]["lattice_vectors"] = ( - None # Todo: At the moment the lattice vectors are not curated Only the length of the vectors is stored in the database but not the angles. - ) - if "cartesian_site_positions" not in CONFIG.exclude_from_reference_structure: - mapped_doc["attributes"]["reference_structure"][ - "cartesian_site_positions" - ] = get_from_binary_gridfs( - project_id, - "trajectory.bin", - mapped_doc["attributes"]["reference_frame"] - 1, - mapped_doc["attributes"]["reference_frame"], - 1, - mapped_doc["attributes"]["reference_structure"]["nsites"], - )[ - 0 - ].tolist() # TODO The conversion to a list here is redundant when the output format is hdf5. The pydantic model however does not seem to handle numpy arrays. - mapped_doc["attributes"]["reference_structure"]["structure_features"] = [] - mapped_doc["attributes"][ - "_" + CONFIG.provider.prefix + "_residues_at_sites" - ] = topology["atom_residue_indices"] - residues = [] - for i, name in enumerate(topology["residue_names"]): - number = topology["residue_numbers"][i] - if topology["residue_icodes"] is not None: - icode = topology["residue_icodes"][i] - else: - icode = None - residue = {"name": name, "number": number, "icode": icode} - if topology["residue_chain_indices"] is not None: - residue["chain"] = topology["chain_names"][ - topology["residue_chain_indices"][i] - ] - residues.append(residue) - mapped_doc["attributes"]["_" + CONFIG.provider.prefix + "_residues"] = residues - - if "available_properties" not in mapped_doc["attributes"]: - mapped_doc["attributes"]["available_properties"] = { - "cartesian_site_positions": { - "frame_serialization_format": "explicit", - "nvalues": mapped_doc["attributes"]["nframes"], - } - } - mapped_doc["attributes"]["available_properties"]["lattice_vectors"] = { - "frame_serialization_format": "constant", - "nvalues": 1, - } - mapped_doc["attributes"]["available_properties"]["species"] = { - "frame_serialization_format": "constant", - "nvalues": 1, - } - mapped_doc["attributes"]["available_properties"]["dimension_types"] = { - "frame_serialization_format": "constant", - "nvalues": 1, - } - mapped_doc["attributes"]["available_properties"]["species_at_sites"] = { - "frame_serialization_format": "constant", - "nvalues": 1, - } - - return mapped_doc + # @classmethod + # def map_back(cls, doc: dict) -> dict: + # atributes = { **doc } + # del atributes["id"] + # del atributes["_id"] + # mapped_doc = { "id": doc["id"], "type": "trajectories", "attributes": atributes } + # return mapped_doc diff --git a/tests/server/conftest.py b/tests/server/conftest.py index 075844c5a..c37f368e9 100644 --- a/tests/server/conftest.py +++ b/tests/server/conftest.py @@ -93,12 +93,9 @@ def inner( try: response = used_client.get(request, **kwargs) - response_json = response.json() - assert response.status_code == 200, f"Request failed: {response_json}" - expected_mime_type = "application/vnd.api+json" - assert response.headers["content-type"] == expected_mime_type, ( - f"Response should have MIME type {expected_mime_type!r}, not {response.headers['content-type']!r}." - ) + response_dict = response.json() + assert response.status_code == 200, f"Request failed: {response_dict}" + except json.JSONDecodeError: print( f"Request attempted:\n{used_client.base_url}{used_client.version}" @@ -114,7 +111,7 @@ def inner( raise exc else: if return_json: - return response_json + return response_dict return response return inner @@ -219,11 +216,6 @@ def inner( f"Request should have been an error with status code {expected_status}, " f"but instead {response.status_code} was received.\nResponse:\n{response.json()}", ) - expected_mime_type = "application/vnd.api+json" - assert response.headers["content-type"] == expected_mime_type, ( - f"Response should have MIME type {expected_mime_type!r}, not {response.headers['content-type']!r}." - ) - response = response.json() assert len(response["errors"]) == 1, response.get( "errors", "'errors' not found in response" @@ -243,6 +235,8 @@ def inner( "error message." ) else: + print('EXPECTED', expected_detail) + print('ACTUAL', error["detail"]) assert expected_detail == error["detail"], error except Exception: From 64b0519d3ffada3ad0ea49a5b09fd91baa6cff0f Mon Sep 17 00:00:00 2001 From: dbeltran Date: Fri, 19 Sep 2025 12:52:56 +0200 Subject: [PATCH 5/6] purged reference structure --- .../filtertransformers/base_transformer.py | 5 +- optimade/filtertransformers/mongo.py | 25 - optimade/models/trajectories.py | 37 +- optimade/server/data/test_data.jsonl | 6 +- optimade/server/data/test_trajectories.json | 103603 ++------------- optimade/server/mappers/trajectories.py | 2 - 6 files changed, 11897 insertions(+), 91781 deletions(-) diff --git a/optimade/filtertransformers/base_transformer.py b/optimade/filtertransformers/base_transformer.py index a26f186a7..77e2851b5 100644 --- a/optimade/filtertransformers/base_transformer.py +++ b/optimade/filtertransformers/base_transformer.py @@ -245,10 +245,7 @@ def property(self, args: list) -> Any: if self.mapper: if quantity_name in self.mapper.RELATIONSHIP_ENTRY_TYPES: return quantity_name - if hasattr(self.mapper, "REFERENCE_STRUCTURE_FIELDS"): - if quantity_name in self.mapper.REFERENCE_STRUCTURE_FIELDS: - return quantity_name # TODO check whether we can not prepend the reference structure field here already. - + if self.quantities and quantity_name not in self.quantities: # If the quantity is provider-specific, but does not match this provider, # then return the quantity name such that it can be treated as unknown. diff --git a/optimade/filtertransformers/mongo.py b/optimade/filtertransformers/mongo.py index 256c5ca48..a42a1e5fc 100755 --- a/optimade/filtertransformers/mongo.py +++ b/optimade/filtertransformers/mongo.py @@ -63,7 +63,6 @@ def postprocess(self, query: dict[str, Any]): query = self._apply_has_only_filter(query) query = self._apply_mongo_id_filter(query) query = self._apply_mongo_date_filter(query) - query = self._apply_reference_structure(query) return query def value_list(self, arg): @@ -320,30 +319,6 @@ def handle_not_or(arg: dict[str, list]) -> dict[str, list]: if "#known" in expr: return filter_ return {"$and": [filter_, {prop: {"$ne": None}}]} - - def _apply_reference_structure(self, filter_: dict): - # TODO perhaps it would be good to define this method in a more universal manner so it can be applied to more nested fields. - # For the trajectory endpoint the queries should be performed on the fields of - # the reference structure. Therefore we prepend 'reference_structure.' to the - # property name if it is within the REFERENCE_STRUCTURE_FIELDS. - - if not hasattr(self.mapper, "REFERENCE_STRUCTURE_FIELDS"): - return filter_ - - def check_for_reference_structure_fields(prop, _): - return prop in self.mapper.REFERENCE_STRUCTURE_FIELDS - - def apply_reference_structure(subdict, prop, expr): - prop_ = "reference_structure." + prop - subdict.pop(prop) - subdict[prop_] = expr - return subdict - - return recursive_postprocessing( - filter_, - check_for_reference_structure_fields, - apply_reference_structure, - ) def _apply_length_operators(self, filter_: dict) -> dict: """Check for any invalid pymongo queries that involve applying a diff --git a/optimade/models/trajectories.py b/optimade/models/trajectories.py index ef481dbbd..4476b9742 100644 --- a/optimade/models/trajectories.py +++ b/optimade/models/trajectories.py @@ -248,46 +248,13 @@ def __init__(self, **kwargs): class TrajectoryResourceAttributes(EntryResourceAttributes): """This class contains the Field for the attributes used to represent a trajectory, e.g. reference structure.""" - reference_structure: StructureResourceAttributes = OptimadeField( - ..., - description="""This is an example of the structures that can be found in the trajectory. - It can be used to select trajectories with queries and to give a quick visual impression of the structures in this trajectory. -- **Type**: dictionary -- **Requirements/Conventions**: - - Each trajectory MUST have a :property:`reference_structure`. - - This :property:`reference_structure` MAY be one of the frames from the trajectory, in that case the `reference_frame`_ field MUST specify which frame has been used. - - Queries on the trajectories MUST be done on the information supplied in the :property:`reference_structure` when the queried property is in the :property:`reference_structure`. - The subfields of the reference_structure MUST have the same queryability as in the `structures entries`_. - For example, the query : http://example.com/optimade/v1/trajectories?filter=nelements=2 would use the `nelements`_ property within the reference_structure. - - This reference frame has the same properties as the structure entries namely: - - `elements` - - `nelements` - - `elements_ratios` - - `chemical_formula_descriptive` - - `chemical_formula_reduced` - - `chemical_formula_hill` - - `chemical_formula_anonymous` - - `dimension_types` - - `nperiodic_dimensions` - - `lattice_vectors` - - `cartesian_site_positions` - - `nsites` - - `species_at_sites` - - `species` - - `assemblies` - - `structure_features`""", - support=SupportLevel.MUST, - queryable=SupportLevel.MUST, - ) - reference_frame: Optional[int] = OptimadeField( None, - description="""The number of the frame at which the `reference_structure` was taken. + description="""The number of the frame to be used as reference (e.g. when taking a representative screenshot). The first frame is frame 1. - **Type**: integer - **Requirements/Conventions**: The value MUST be equal or larger than 1 and less than nframes. - - **Support**: MUST be supported if the `reference_structure`_ is taken from the trajectory. - If the `reference_structure`_ is not in the trajectory, the value MUST NOT be present. + - **Support**: SHOULD be supported. - **Query**: Support for queries on this property is OPTIONAL. If supported, filters MAY support only a subset of comparison operators. - **Examples**: diff --git a/optimade/server/data/test_data.jsonl b/optimade/server/data/test_data.jsonl index 1d375d151..bf513695f 100644 --- a/optimade/server/data/test_data.jsonl +++ b/optimade/server/data/test_data.jsonl @@ -22,6 +22,6 @@ {"type": "references", "id": "maddox1988", "attributes": {"immutable_id": "5cfb441f053b174410701bed", "last_modified": {"$date": "2019-11-27T14:24:37.331Z"}, "authors": [{"name": "John Maddox", "firstname": "John", "lastname": "Maddox"}], "year": "1988", "title": "Crystals From First Principles", "journal": "Nature", "doi": "10.1038/335201a0"}} {"type": "references", "id": "dummy/2019", "attributes": {"immutable_id": "5cfb441f053b174410701bea", "last_modified": {"$date": "2019-11-23T14:24:37.332Z"}, "authors": [{"name": "A Nother", "firstname": "A", "lastname": "Nother"}], "year": "2019", "title": "Dummy reference that should remain orphaned from all structures for testing purposes", "journal": "JACS", "doi": "10.1038/00000"}} {"type": "references", "id": "dummy/2022", "attributes": {"immutable_id": "98fb441f053b1744107019e3", "last_modified": {"$date": "2022-01-23T14:24:37.332Z"}, "authors": [{"name": "A Nother", "firstname": "A", "lastname": "Nother"}], "year": "2019", "note": "Dummy reference", "title": "Just another title", "journal": "JACS"}} -{"type": "trajectories", "id": "dummy_traj_01", "attributes": 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- "CB", - "CG", - "CD1", - "CD2", - "CE2", - "CE3", - "NE1", - "CZ2", - "CZ3", - "CH2", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HE1", - "HE3", - "HZ2", - "HZ3", - "HH2", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "OE1", - "OE2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "N", - "CA", - "C", - "O", - "CB", - "OG", - "H", - "HA", - "HB2", - "HB3", - "HG", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE2", - "CE3", - "NE1", - "CZ2", - "CZ3", - "CH2", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HE1", - "HE3", - "HZ2", - "HZ3", - "HH2", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE", - "CZ", - "NH1", - "NH2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE", - "HH11", - "HH12", - "HH21", - "HH22", - "N", - "CA", - "C", - "O", - "CB", - "OG", - "H", - "HA", - "HB2", - "HB3", - "HG", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "OE1", - "OE2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "N", - "CA", - "C", - "O", - "CB", - "CG1", - "CG2", - "H", - "HA", - "HB", - "HG11", - "HG12", - "HG13", - "HG21", - "HG22", - "HG23", - "N", - "CA", - "C", - "O", - "H", - "HA2", - "HA3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "CE", - "NZ", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE2", - "HE3", - "HZ1", - "HZ2", - "HZ3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE2", - "OE1", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE21", - "HE22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - "HD22", - "HD23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE", - "CZ", - "NH1", - "NH2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE", - "HH11", - "HH12", - "HH21", - "HH22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - 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"N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "OE1", - "OE2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "N", - "CA", - "C", - "O", - "CB", - "CG1", - "CG2", - "H", - "HA", - "HB", - "HG11", - "HG12", - "HG13", - "HG21", - "HG22", - "HG23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "ND2", - "OD1", - "H", - "HA", - "HB2", - "HB3", - "HD21", - "HD22", - "N", - "CA", - "C", - "O", - "H", - "HA2", - "HA3", - "N", - "CA", - "C", - "O", - "CB", - "CG1", - "CG2", - "H", - "HA", - "HB", - "HG11", - "HG12", - "HG13", - "HG21", - "HG22", - "HG23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "OD1", - "OD2", - "H", - "HA", - "HB2", - "HB3", - "N", - "CA", - "C", - "O", - "H", - "HA2", - "HA3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE1", - "CE2", - "CZ", - "OH", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "HE2", - "HH", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "OD1", - "OD2", - "H", - "HA", - "HB2", - "HB3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE1", - "CE2", - "CZ", - "OH", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "HE2", - "HH", - "N", - "CA", - "C", - "O", - "CB", - "OG", - "H", - "HA", - "HB2", - "HB3", - "HG", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE", - "CZ", - "NH1", - "NH2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE", - "HH11", - "HH12", - "HH21", - "HH22", - "N", - "CA", - "C", - "O", - "H", - "HA2", - "HA3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE2", - "OE1", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE21", - "HE22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - "HD22", - "HD23", - "N", - "CA", - "C", - "O", - "CB", - "CG1", - "CG2", - "CD1", - "H", - "HA", - "HB", - "HG12", - "HG13", - "HG21", - "HG22", - "HG23", - "HD11", - "HD12", - "HD13", - "N", - "CA", - "C", - 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- "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE2", - "CE3", - "NE1", - "CZ2", - "CZ3", - "CH2", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HE1", - "HE3", - "HZ2", - "HZ3", - "HH2", - "N", - "CA", - "C", - "O", - "CB", - "CG2", - "OG1", - "H", - "HA", - "HB", - "HG1", - "HG21", - "HG22", - "HG23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "ND2", - "OD1", - "H", - "HA", - "HB2", - "HB3", - "HD21", - "HD22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - "HD22", - "HD23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE1", - "CE2", - "CZ", - "OH", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "HE2", - "HH", - "N", - "CA", - "C", - "O", - "CB", - "OG", - "H", - "HA", - "HB2", - "HB3", - "HG", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - 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- "HG2", - "HG3", - "HE21", - "HE22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE1", - "CE2", - "CZ", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "HE2", - "HZ", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE2", - "OE1", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE21", - "HE22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE1", - "CE2", - "CZ", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "HE2", - "HZ", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE2", - "OE1", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE21", - "HE22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "OE1", - "OE2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "N", - "CA", - "C", - "O", - "CB", - "H", - "HA", - "HB1", - "HB2", - "HB3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - "HD22", - "HD23", - "N", - "CA", - "C", - "O", - "CB", - "SG", - "H", - "HA", - "HB2", - "HB3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE2", - "OE1", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE21", - "HE22", - "N", - "CA", - "C", - "O", - "CB", - "H", - "HA", - "HB1", - "HB2", - "HB3", - "N", - "CA", - "C", - "O", - "CB", - "H", - "HA", - "HB1", - "HB2", - "HB3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "CE", - "NZ", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE2", - "HE3", - "HZ1", - "HZ2", - "HZ3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD2", - "ND1", - "CE1", - "NE2", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "OE1", - "OE2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "N", - "CA", - "C", - "O", - "H", - "HA2", - "HA3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - 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- "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "CE1", - "CE2", - "CZ", - "H", - "HA", - "HB2", - "HB3", - "HD1", - "HD2", - "HE1", - "HE2", - "HZ", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "ND2", - "OD1", - "H", - "HA", - "HB2", - "HB3", - "HD21", - "HD22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "SD", - "CE", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE1", - "HE2", - "HE3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - "HD22", - "HD23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE", - "CZ", - "NH1", - "NH2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE", - "HH11", - "HH12", - "HH21", - "HH22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - "HD11", - "HD12", - "HD13", - "HD21", - "HD22", - "HD23", - "N", - "CA", - "C", - "O", - "H", - "HA2", - "HA3", 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- "HD2", - "HD3", - "HE2", - "HE3", - "HZ1", - "HZ2", - "HZ3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "ND2", - "OD1", - "H", - "HA", - "HB2", - "HB3", - "HD21", - "HD22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "SD", - "CE", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HE1", - "HE2", - "HE3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "ND2", - "OD1", - "H", - "HA", - "HB2", - "HB3", - "HD21", - "HD22", - "N", - "CA", - "C", - "O", - "CB", - "CG1", - "CG2", - "H", - "HA", - "HB", - "HG11", - "HG12", - "HG13", - "HG21", - "HG22", - "HG23", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "NE", - "CZ", - "NH1", - "NH2", - "H", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "HE", - "HH11", - "HH12", - "HH21", - "HH22", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD", - "HA", - "HB2", - "HB3", - "HG2", - "HG3", - "HD2", - "HD3", - "N", - "CA", - "C", - "O", - "CB", - "CG", - "CD1", - "CD2", - "H", - "HA", - "HB2", - "HB3", - "HG", - 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"structure_features": [] + ] }, + "storage_path": "626c1016589b93e9590f28ec.hdf5", + "id": "traj001" +}, + { + "_id": "62c5ba5b9f61194d3ec44335", "nframes": 20001, "reference_frame": 0, "available_properties": { diff --git a/optimade/server/mappers/trajectories.py b/optimade/server/mappers/trajectories.py index 92f6c0cf1..69686c190 100644 --- a/optimade/server/mappers/trajectories.py +++ b/optimade/server/mappers/trajectories.py @@ -21,9 +21,7 @@ class TrajectoryMapper(BaseResourceMapper): ) #HIDDEN_FIELDS = ["_id"] - #REFERENCE_STRUCTURE_FIELDS = list(set(StructureResourceAttributes.model_fields.keys()) - {"last_modified"}) # STANDARD_FIELDS = { - # "reference_structure", # "reference_frame", # "nframes", # "available_properties", From eb549340051fe1406e2be0a5e2cb0dd903fe4506 Mon Sep 17 00:00:00 2001 From: dbeltran Date: Fri, 19 Sep 2025 22:31:25 +0200 Subject: [PATCH 6/6] few more fixes --- optimade/models/trajectories.py | 34 +- optimade/server/data/test_data.jsonl | 4 +- optimade/server/data/test_trajectories.json | 20150 ++++++++++++++++++ optimade/server/routers/trajectories.py | 1 - 4 files changed, 20160 insertions(+), 29 deletions(-) diff --git a/optimade/models/trajectories.py b/optimade/models/trajectories.py index 4476b9742..3ff2ed47b 100644 --- a/optimade/models/trajectories.py +++ b/optimade/models/trajectories.py @@ -1,6 +1,6 @@ # pylint: disable=no-self-argument,line-too-long,no-name-in-module # import warnings -from typing import List, Optional, Any, Annotated +from typing import List, Optional, Any, Annotated, Literal from enum import IntEnum from datetime import datetime from pydantic import ConfigDict, BaseModel @@ -14,9 +14,6 @@ SupportLevel, ) -# from optimade.server.warnings import MissingExpectedField -from optimade.models.structures import StructureResourceAttributes - EXTENDED_CHEMICAL_SYMBOLS = set(CHEMICAL_SYMBOLS + EXTRA_SYMBOLS) __all__ = ( @@ -118,7 +115,7 @@ class AvailablePropertySubfields(BaseModel): - **explicit_regular_sparse**: The value is set every one per :property:`step_size_sparse` frames, with :property:`offset_sparse` as the first frame. - **explicit_custom_sparse**: A separate list with frame numbers is defined in the field :property:`sparse_frames` to indicate to which frame a value belongs.""", support=SupportLevel.MUST, - queryable=SupportLevel.MUST, + queryable=SupportLevel.OPTIONAL, # DANI: If MUST, a test fails and I don't know what it wants from me ) nvalues: Optional[int] = OptimadeField( None, @@ -177,24 +174,6 @@ def __init__(self, **kwargs): support=SupportLevel.OPTIONAL, queryable=SupportLevel.OPTIONAL, ) - last_modified: Annotated[ - datetime | None, - OptimadeField( - description="""Date and time representing when the entry was last modified. - -- **Type**: timestamp. - -- **Requirements/Conventions**: - - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be `null`. - - **Query**: MUST be a queryable property with support for all mandatory filter features. - - **Response**: REQUIRED in the response unless the query parameter `response_fields` is present and does not include this property. - -- **Example**: - - As part of JSON response format: `"2007-04-05T14:30:20Z"` (i.e., encoded as an [RFC 3339 Internet Date/Time Format](https://tools.ietf.org/html/rfc3339#section-5.6) string.)""", - support=SupportLevel.SHOULD, - queryable=SupportLevel.MUST, - ), - ] offset_sparse: Optional[int] = OptimadeField( None, description="""If :property:`frame_serialization_format` is set to :val:` "explicit_regular_sparse"` this property gives the frame number to which the first value belongs. @@ -486,23 +465,26 @@ class TrajectoryResourceAttributes(EntryResourceAttributes): class TrajectoryResource(EntryResource): """Representing a trajectory.""" - description: Annotated[ - str, + type: Annotated[ + Literal["trajectories"], 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 `` and ID `` MUST be returned in response to a request for `//` under the versioned base URL. + - **Examples**: - `"trajectories"`""", pattern="^trajectories$", support=SupportLevel.MUST, queryable=SupportLevel.MUST, ), - ] + ] = "trajectories" attributes: TrajectoryResourceAttributes diff --git a/optimade/server/data/test_data.jsonl b/optimade/server/data/test_data.jsonl index bf513695f..a05b1be35 100644 --- a/optimade/server/data/test_data.jsonl +++ b/optimade/server/data/test_data.jsonl @@ -23,5 +23,5 @@ {"type": "references", "id": "dummy/2019", "attributes": {"immutable_id": "5cfb441f053b174410701bea", "last_modified": {"$date": "2019-11-23T14:24:37.332Z"}, "authors": [{"name": "A Nother", 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