diff --git a/.devcontainer/install-dependencies.sh b/.devcontainer/install-dependencies.sh index 19f76fe8..88847276 100644 --- a/.devcontainer/install-dependencies.sh +++ b/.devcontainer/install-dependencies.sh @@ -3,18 +3,15 @@ pip install uv uv sync --directory ./backend --extra pg cp ./backend/.env.example ./backend/.env -echo "ARCS_API_BASE_URI=https://api-arcs-prod.radix.equinor.com">>./backend/.env if [ -n "$CODESPACE_NAME" ]; then - echo "FRONTEND_URI=https://$CODESPACE_NAME-5173.app.github.dev">>./backend/.env + echo "FRONTEND_URI=https://$CODESPACE_NAME-5173.app.github.dev" >>./backend/.env fi cp ./frontend/.env.example ./frontend/.env if [ -n "$CODESPACE_NAME" ]; then - echo "VITE_API_URL=https://$CODESPACE_NAME-8001.app.github.dev">>./frontend/.env + echo "VITE_API_URL=https://$CODESPACE_NAME-8001.app.github.dev" >>./frontend/.env fi cd frontend npm install - - diff --git a/.github/workflows/python.yaml b/.github/workflows/python.yaml index cb9ba78b..01fa9bc1 100644 --- a/.github/workflows/python.yaml +++ b/.github/workflows/python.yaml @@ -18,8 +18,6 @@ jobs: steps: - uses: actions/checkout@v4 - with: - sparse-checkout: backend - uses: actions/setup-python@v5 with: @@ -28,17 +26,61 @@ jobs: - uses: astral-sh/setup-uv@v5 - name: Install backend - run: uv sync + run: uv sync --package acidwatch-api - name: Run ruff run: | - uv run ruff format --check - uv run ruff check + uv run --package acidwatch-api ruff format --check src tests packages ../workers + uv run --package acidwatch-api ruff check src tests packages ../workers - name: Run mypy - run: uv run mypy --strict src + run: uv run --package acidwatch-api mypy --strict src packages/acidwatch-models/src packages/acidwatch-messaging/src packages/acidwatch-messaging/typecheck packages/acidwatch-worker-runtime/src - name: Run pytest run: | cp .env.example .env - uv run pytest tests + uv run --package acidwatch-api pytest tests + + worker-packages: + runs-on: ubuntu-latest + strategy: + matrix: + include: + - worker: example + test_path: tests + - worker: tocomo + test_path: tests + - worker: arcs + test_path: "" + - worker: arcs-exp + test_path: tests + - worker: srk-vanlaar + test_path: "" + - worker: gibbs-minimization + test_path: tests + - worker: phpitz-reactive + test_path: "" + - worker: phpitz-solubility + test_path: "" + + steps: + - uses: actions/checkout@v4 + + - uses: actions/setup-python@v5 + with: + python-version: '3.12' + + - uses: astral-sh/setup-uv@v5 + + - name: Install worker + working-directory: workers/${{ matrix.worker }} + run: uv sync + + - name: Build worker package + working-directory: workers/${{ matrix.worker }} + run: uv build + + - name: Test worker + if: matrix.test_path != '' + working-directory: workers/${{ matrix.worker }} + run: uv run pytest ${{ matrix.test_path }} diff --git a/README.md b/README.md index 2975ef63..870d9750 100644 --- a/README.md +++ b/README.md @@ -17,7 +17,6 @@ The production version of AcidWatch is found at https://acidwatch.radix.equinor. ## Developing AcidWatch uses Python in the backend and Javascript in the frontend. -Additionally, some features require a reasonably up-to-date Java version. Ensure that you have Python 3.12 or later, [uv](https://docs.astral.sh/uv/), NodeJS and Java (eg. OpenJDK 21). ### Running with Docker Compose @@ -53,18 +52,13 @@ The backend is written using FastAPI and SQLAlchemy. Using uv, install AcidWatch's backend using the following command: ```sh -uv --directory backend sync +uv sync ``` -> [!NOTE] -> Here, `--directory backend` instructs `uv` to enter the `backend/` directory before -> doing anything. If you enter the `backend` directory (eg. via `cd backend`), you -> can drop writing `--directory backend` for each command. - Then, run the backend in development mode using the following command: ```sh -uv --directory backend run python -m acidwatch_api +uv run python -m acidwatch_api ``` To change the settings, first copy `backend/.env.example` to `backend/.env` and @@ -101,7 +95,7 @@ First, ensure that the backend is installed with the `pg` (PostgreSQL) optional dependency group. This installs the recommended SQLAlchemy driver: ```sh -uv --directory backend sync --extra pg +uv sync --package acidwatch-api --extra pg ``` Then, set the `ACIDWATCH_DATABASE` as described in the [SQLite section](#SQLite) to the following: @@ -117,8 +111,7 @@ ACIDWATCH_DATABASE=postgresql:///[database]?host=[path] ACIDWATCH_DATABASE=postgresql://postgres:password@localhost:5432/acidwatch ``` -AcidWatch uses SQLAlchemy's Alembic to handle migrations. Run `uv --directory backend -run alembic upgrade head` to migrate the database to the current schema. +AcidWatch uses SQLAlchemy's Alembic to handle migrations. Run `uv run alembic upgrade head` to migrate the database to the current schema. Don't have a postgres running? Here's a simple docker setup, that will create the necessary database to work with the example above: @@ -131,6 +124,23 @@ docker run -e POSTGRES_PASSWORD=password -e POSTGRES_DB=acidwatch -p 5432:5432 p For other databases, refer to SQLAlchemy documentation on how to create +### Workers + +Each worker is an independent uv project with its own lockfile and virtual +environment. From a worker directory, install and test only that worker: + +```sh +cd workers/example +uv sync +uv run pytest +``` + +The worker projects use local path sources for the shared messaging, model, and +runtime packages. Their third-party dependencies are resolved independently, so +dependency conflicts in one worker do not affect the backend or other workers. +See the [example worker](./workers/example/README.md) for the contributor +workflow and standalone execution interface. + ### Frontend The frontend uses Vite and React. Components are provided by the official @@ -175,7 +185,7 @@ If someone fancies using codespaces and wants to break out of the tedious local Open a terminal and write following commands to run frontend. ```sh -cd /frontend +cd frontend npm run dev ``` @@ -184,14 +194,11 @@ npm run dev Open another terminal and run the backend with uv: ```sh -uv --directory backend sync -uv --directory backend run python -m acidwatch_api +uv sync +uv run python -m acidwatch_api ``` #### 3. Toggle port visibility Kudos! Now frontend is running on port 5173, and backend is on 8001. Toggle the port for backend only to be public so it's accessible by frontend. -#### 4. Point to a different deployment environment - -Now open source models can be run and tested. To point to a different instance of deployment (dev, prod or local) install-dependencies.sh can be updated. diff --git a/backend/.env.example b/backend/.env.example index 1bdf3eb4..3be2f7f9 100644 --- a/backend/.env.example +++ b/backend/.env.example @@ -2,9 +2,6 @@ FRONTEND_CLIENT_ID=49385006-e775-4109-9635-2f1a2bdc8ea8 BACKEND_CLIENT_ID=456cc109-08d7-4c11-bf2e-a7b26660f99e BACKEND_CLIENT_SECRET= BACKEND_API_SCOPE=api://456cc109-08d7-4c11-bf2e-a7b26660f99e/AcidWatch.User -TOCOMO_API_BASE_URI=http://localhost:5005 ARCS_API_BASE_URI=http://localhost:8000 TENANT_ID=3aa4a235-b6e2-48d5-9195-7fcf05b459b0 -#CONNECTION_STRING= -CONNECTION_STRING=local FRONTEND_URI=http://localhost:5173 diff --git a/backend/Dockerfile b/backend/Dockerfile index cdf9e3b1..f22217cc 100644 --- a/backend/Dockerfile +++ b/backend/Dockerfile @@ -1,25 +1,26 @@ -FROM python:3.13-slim -# Install OpenJDK 21 for Java support (needed by solubilityCCS) -RUN apt-get update && \ - apt-get install -y openjdk-21-jdk-headless && \ - apt-get clean && \ - rm -rf /var/lib/apt/lists/* - -ENV JAVA_HOME=/usr/lib/jvm/default-java +FROM python:3.13-slim AS build COPY --from=ghcr.io/astral-sh/uv:latest /uv /uvx /bin/ +COPY . /app +WORKDIR /app + +ENV UV_NO_CACHE=1 + +RUN uv sync --package acidwatch-api --extra pg --frozen --no-dev --no-editable -COPY .. /app +FROM python:3.13-slim + +COPY --from=build /app/.venv /app/.venv +COPY backend/alembic /app/backend/alembic +COPY backend/alembic.ini backend/entrypoint /app/backend/ WORKDIR /app/backend -ENV UV_NO_CACHE=1 +ENV PATH="/app/.venv/bin:$PATH" ENV PYTHONDONTWRITEBYTECODE=1 ENV PYTHONUNBUFFERED=1 -RUN uv sync --package acidwatch-api --extra pg --frozen --no-dev --no-editable - USER 1000 -EXPOSE 8001 +EXPOSE 8000 ENTRYPOINT ["/app/backend/entrypoint"] diff --git a/backend/Dockerfile.local b/backend/Dockerfile.local index ef3f7bc7..d65c402b 100644 --- a/backend/Dockerfile.local +++ b/backend/Dockerfile.local @@ -1,13 +1,7 @@ FROM python:3.12-slim -# Install OpenJDK 21 for Java support (needed by solubilityCCS / neqsim) -RUN apt-get update && \ - apt-get install -y openjdk-21-jdk-headless && \ - apt-get clean && \ - rm -rf /var/lib/apt/lists/* - -ENV JAVA_HOME=/usr/lib/jvm/default-java ENV UV_NO_CACHE=1 +ENV UV_DYNAMIC_VERSIONING_BYPASS=0.1.0 ENV PYTHONDONTWRITEBYTECODE 1 ENV PYTHONUNBUFFERED 1 diff --git a/backend/entrypoint b/backend/entrypoint index e7f4aed5..276a84f1 100755 --- a/backend/entrypoint +++ b/backend/entrypoint @@ -1,5 +1,5 @@ #!/bin/sh set -ex -uv run --no-sync alembic upgrade head -exec uv run --no-sync uvicorn acidwatch_api.app:app --host 0.0.0.0 --port 8000 +alembic upgrade head +exec uvicorn acidwatch_api.app:app --host 0.0.0.0 --port 8000 diff --git a/backend/packages/acidwatch-messaging/pyproject.toml b/backend/packages/acidwatch-messaging/pyproject.toml new file mode 100644 index 00000000..f96a8c9e --- /dev/null +++ b/backend/packages/acidwatch-messaging/pyproject.toml @@ -0,0 +1,14 @@ +[project] +name = "acidwatch-messaging" +version = "0.1.0" +description = "Broker contracts and transports for AcidWatch" +requires-python = ">=3.12, <3.14" +dependencies = [ + "acidwatch-models", + "aio-pika>=10.0.1", + "azure-servicebus>=7.14.2,<8.0.0", +] + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/backend/packages/acidwatch-messaging/src/acidwatch_messaging/__init__.py b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/__init__.py new file mode 100644 index 00000000..dec95660 --- /dev/null +++ b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/__init__.py @@ -0,0 +1,29 @@ +from .contracts import AdapterJob, AdapterResult, Heartbeat +from .queues import ( + DEAD_LETTER_QUEUE, + HEARTBEATS_QUEUE, + RESULTS_QUEUE, + job_queue_name, +) +from .transport import ( + AzureServiceBusTransport, + Message, + RabbitMQTransport, + Transport, + create_transport, +) + +__all__ = [ + "AdapterJob", + "AdapterResult", + "AzureServiceBusTransport", + "DEAD_LETTER_QUEUE", + "HEARTBEATS_QUEUE", + "Heartbeat", + "Message", + "RESULTS_QUEUE", + "RabbitMQTransport", + "Transport", + "create_transport", + "job_queue_name", +] diff --git a/backend/packages/acidwatch-messaging/src/acidwatch_messaging/contracts.py b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/contracts.py new file mode 100644 index 00000000..0529d85d --- /dev/null +++ b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/contracts.py @@ -0,0 +1,32 @@ +from datetime import datetime +from uuid import UUID + +from pydantic import BaseModel, ConfigDict, Field + +from acidwatch_models.datamodel import AnyPanel, Conditions, Phase + + +class _Message(BaseModel): + model_config = ConfigDict(extra="forbid") + + +class AdapterJob(_Message): + model_input_id: UUID + model_id: str + concentrations: dict[str, int | float] + parameters: dict[str, bool | float | int | str] + conditions: Conditions + + +class AdapterResult(_Message): + model_input_id: UUID + phases: list[Phase] = Field(default_factory=list) + panels: list[AnyPanel] = Field(default_factory=list) + error: str | None = None + + +class Heartbeat(_Message): + model_id: str + instance_id: str + timestamp: datetime + job_id: str | None = None diff --git a/backend/packages/acidwatch-messaging/src/acidwatch_messaging/py.typed b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/py.typed new file mode 100644 index 00000000..e69de29b diff --git a/backend/packages/acidwatch-messaging/src/acidwatch_messaging/queues.py b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/queues.py new file mode 100644 index 00000000..b7bacd27 --- /dev/null +++ b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/queues.py @@ -0,0 +1,7 @@ +HEARTBEATS_QUEUE = "acidwatch.heartbeats" +RESULTS_QUEUE = "acidwatch.results" +DEAD_LETTER_QUEUE = "acidwatch.results.dead" + + +def job_queue_name(model_id: str) -> str: + return f"acidwatch.{model_id}" diff --git a/backend/packages/acidwatch-messaging/src/acidwatch_messaging/transport.py b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/transport.py new file mode 100644 index 00000000..69cdef03 --- /dev/null +++ b/backend/packages/acidwatch-messaging/src/acidwatch_messaging/transport.py @@ -0,0 +1,203 @@ +from __future__ import annotations + +import json +import asyncio +from collections.abc import AsyncIterator +from types import TracebackType +from typing import Any, Protocol, Self + +import aio_pika +from azure.servicebus import ServiceBusMessage +from azure.servicebus.aio import AutoLockRenewer, ServiceBusClient +from pamqp.common import FieldTable +from pydantic import BaseModel + +from acidwatch_messaging.queues import DEAD_LETTER_QUEUE, RESULTS_QUEUE + +MESSAGE_LOCK_RENEWAL_SECONDS = 7200 +Payload = BaseModel | dict[str, Any] + + +def _payload_json(payload: Payload) -> str: + if isinstance(payload, BaseModel): + return payload.model_dump_json() + return json.dumps(payload) + + +class Message(Protocol): + body: dict[str, Any] + + async def ack(self) -> None: ... + + async def reject(self) -> None: ... + + +class Transport(Protocol): + async def publish(self, queue_name: str, payload: Payload) -> None: ... + + def messages(self, queue_name: str) -> AsyncIterator[Message]: ... + + +class RabbitMQMessage: + def __init__(self, message: aio_pika.abc.AbstractIncomingMessage): + self._message = message + self.body: dict[str, Any] = json.loads(message.body) + + async def ack(self) -> None: + await self._message.ack() + + async def reject(self) -> None: + await self._message.reject(requeue=False) + + +class RabbitMQTransport: + def __init__(self, broker_url: str, queue_names: list[str]): + self._broker_url = broker_url + self._queue_names = list(dict.fromkeys(queue_names)) + self._connection: aio_pika.abc.AbstractRobustConnection | None = None + self._publish_channel: aio_pika.abc.AbstractChannel | None = None + + async def __aenter__(self) -> Self: + self._connection = await aio_pika.connect_robust(self._broker_url) + self._publish_channel = await self._connection.channel(publisher_confirms=True) + await self._declare_queues(self._publish_channel) + return self + + async def __aexit__( + self, + exc_type: type[BaseException] | None, + exc: BaseException | None, + traceback: TracebackType | None, + ) -> None: + if self._connection is not None: + await self._connection.close() + + async def _declare_queues(self, channel: aio_pika.abc.AbstractChannel) -> None: + if RESULTS_QUEUE in self._queue_names: + await channel.declare_queue(DEAD_LETTER_QUEUE, durable=True) + + for queue_name in self._queue_names: + if queue_name == DEAD_LETTER_QUEUE: + continue + arguments: FieldTable | None = None + if queue_name == RESULTS_QUEUE: + arguments = { + "x-dead-letter-exchange": "", + "x-dead-letter-routing-key": DEAD_LETTER_QUEUE, + } + await channel.declare_queue( + queue_name, + durable=True, + arguments=arguments, + ) + + async def publish(self, queue_name: str, payload: Payload) -> None: + if self._publish_channel is None: + raise RuntimeError("Transport is not open") + await self._publish_channel.default_exchange.publish( + aio_pika.Message( + body=_payload_json(payload).encode(), + delivery_mode=aio_pika.DeliveryMode.PERSISTENT, + content_type="application/json", + ), + routing_key=queue_name, + mandatory=True, + ) + + async def messages(self, queue_name: str) -> AsyncIterator[Message]: + if self._connection is None: + raise RuntimeError("Transport is not open") + + channel = await self._connection.channel() + await channel.set_qos(prefetch_count=1) + try: + queue = await channel.declare_queue(queue_name, passive=True) + async with queue.iterator() as messages: + async for message in messages: + yield RabbitMQMessage(message) + finally: + await channel.close() + + +class AzureServiceBusMessage: + def __init__(self, message: Any, receiver: Any): + self._message = message + self._receiver = receiver + self.body: dict[str, Any] = json.loads(b"".join(message.body)) + + async def ack(self) -> None: + await self._receiver.complete_message(self._message) + + async def reject(self) -> None: + await self._receiver.dead_letter_message(self._message) + + +class AzureServiceBusTransport: + def __init__(self, connection_string: str, queue_names: list[str]): + self._connection_string = connection_string + self._client: ServiceBusClient | None = None + self._senders: dict[str, Any] = {} + self._sender_locks: dict[str, asyncio.Lock] = {} + + async def __aenter__(self) -> Self: + self._client = ServiceBusClient.from_connection_string(self._connection_string) + return self + + async def __aexit__( + self, + exc_type: type[BaseException] | None, + exc: BaseException | None, + traceback: TracebackType | None, + ) -> None: + if self._client is not None: + for sender in self._senders.values(): + await sender.close() + self._senders.clear() + self._sender_locks.clear() + await self._client.close() + + async def publish(self, queue_name: str, payload: Payload) -> None: + if self._client is None: + raise RuntimeError("Transport is not open") + sender = self._senders.get(queue_name) + if sender is None: + sender = self._client.get_queue_sender(queue_name) + self._senders[queue_name] = sender + self._sender_locks[queue_name] = asyncio.Lock() + async with self._sender_locks[queue_name]: + await sender.send_messages( + ServiceBusMessage( + _payload_json(payload), + content_type="application/json", + ) + ) + + async def messages(self, queue_name: str) -> AsyncIterator[Message]: + if self._client is None: + raise RuntimeError("Transport is not open") + receiver = self._client.get_queue_receiver( + queue_name, + prefetch_count=1, + ) + async with ( + receiver, + AutoLockRenewer( + max_lock_renewal_duration=MESSAGE_LOCK_RENEWAL_SECONDS + ) as renewer, + ): + async for message in receiver: + renewer.register(receiver, message) + yield AzureServiceBusMessage(message, receiver) + + +def create_transport( + broker_url: str, + queue_names: list[str], + backend: str = "", +) -> RabbitMQTransport | AzureServiceBusTransport: + selected = backend.strip().lower() + if selected in {"azure_service_bus", "servicebus"} or ( + not selected and broker_url.startswith("Endpoint=") + ): + return AzureServiceBusTransport(broker_url, queue_names) + return RabbitMQTransport(broker_url, queue_names) diff --git a/backend/packages/acidwatch-messaging/typecheck/protocols.py b/backend/packages/acidwatch-messaging/typecheck/protocols.py new file mode 100644 index 00000000..f4609c50 --- /dev/null +++ b/backend/packages/acidwatch-messaging/typecheck/protocols.py @@ -0,0 +1,34 @@ +from acidwatch_messaging import ( + AzureServiceBusTransport, + Message, + RabbitMQTransport, + Transport, +) +from acidwatch_messaging.transport import ( + AzureServiceBusMessage, + RabbitMQMessage, +) + + +def accept_message(message: Message) -> None: + pass + + +def accept_transport(transport: Transport) -> None: + pass + + +def verify_message_protocols( + rabbitmq: RabbitMQMessage, + service_bus: AzureServiceBusMessage, +) -> None: + accept_message(rabbitmq) + accept_message(service_bus) + + +def verify_transport_protocols( + rabbitmq: RabbitMQTransport, + service_bus: AzureServiceBusTransport, +) -> None: + accept_transport(rabbitmq) + accept_transport(service_bus) diff --git a/backend/packages/acidwatch-models/pyproject.toml b/backend/packages/acidwatch-models/pyproject.toml new file mode 100644 index 00000000..4b4c00d1 --- /dev/null +++ b/backend/packages/acidwatch-models/pyproject.toml @@ -0,0 +1,16 @@ +[project] +name = "acidwatch-models" +version = "0.1.0" +description = "Shared model definitions and data contracts for AcidWatch" +requires-python = ">=3.12, <3.14" +dependencies = [ + "httpx", + "markdown>=3.10,<4.0", + "nh3>=0.3,<0.4", + "pydantic", + "typing-extensions", +] + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/__init__.py b/backend/packages/acidwatch-models/src/acidwatch_models/__init__.py new file mode 100644 index 00000000..a550ad37 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/__init__.py @@ -0,0 +1,42 @@ +from .base import ( + BaseAdapter, + BaseParameters, + InputError, + Parameter, + RunResult, + Unit, + get_metas, + get_parameters_schema, + get_phases, +) +from .registry import AdapterSet, get_adapters +from .definitions import ( + ArcsAdapter, + ArcsExpAdapter, + GibbsMinimizationModelAdapter, + PhpitzReactiveAdapter, + PhpitzSolubilityAdapter, + SRKVanLaarAdapter, + TocomoAdapter, +) + +__all__ = [ + "AdapterSet", + "ArcsAdapter", + "ArcsExpAdapter", + "BaseAdapter", + "BaseParameters", + "InputError", + "GibbsMinimizationModelAdapter", + "Parameter", + "PhpitzReactiveAdapter", + "PhpitzSolubilityAdapter", + "RunResult", + "SRKVanLaarAdapter", + "TocomoAdapter", + "Unit", + "get_adapters", + "get_metas", + "get_parameters_schema", + "get_phases", +] diff --git a/backend/src/acidwatch_api/models/base.py b/backend/packages/acidwatch-models/src/acidwatch_models/base.py similarity index 92% rename from backend/src/acidwatch_api/models/base.py rename to backend/packages/acidwatch-models/src/acidwatch_models/base.py index 8d05b633..b311282c 100644 --- a/backend/src/acidwatch_api/models/base.py +++ b/backend/packages/acidwatch-models/src/acidwatch_models/base.py @@ -21,7 +21,6 @@ ) import httpx -from fastapi import HTTPException from pydantic import ( BaseModel, ConfigDict, @@ -34,8 +33,7 @@ from pydantic.config import JsonDict from typing_extensions import Doc -from acidwatch_api.authentication import acquire_token_for_downstream_api -from acidwatch_api.models.datamodel import AnyPanel, Conditions, Phase +from acidwatch_models.datamodel import AnyPanel, Conditions, Phase class InputError(ValueError): @@ -200,7 +198,6 @@ def __init__( concentrations: dict[str, int | float] | None = None, parameters: dict[str, str | bool | int | float] | None, conditions: Conditions | None = None, - jwt_token: str | None, ) -> None: if concentrations is not None: self.validate_concentrations(concentrations) @@ -235,8 +232,6 @@ def __init__( } ) - self.jwt_token = jwt_token - def __init_subclass__(cls) -> None: super().__init_subclass__() type_hints = typing.get_type_hints(cls) @@ -274,12 +269,6 @@ def __init_subclass__(cls) -> None: valid_substances: Annotated[list[str], Doc("Substances that this model can use")] - authentication: Annotated[bool, Doc("Require authentication")] = False - - scope: Annotated[str | None, Doc("Scope for accessing this model in EntraID")] = ( - None - ) - base_url: Annotated[str | None, Doc("BaseURL for accessing a remote model")] = None @classmethod @@ -296,7 +285,6 @@ def client(self) -> httpx.AsyncClient: Attributes: base_url: The external base URL. **MUST** be set to use this property. - authentication: If set, acquire an MSAL token for the current user using this scope Raises: ValueError: If `base_url` is not set @@ -305,14 +293,7 @@ def client(self) -> httpx.AsyncClient: if self.base_url is None: raise ValueError(f"{type(self)} must specify 'base_url' field") - headers: dict[str, str] = {} - if self.scope is not None: - if self.jwt_token is None: - raise HTTPException(401, "Must be authenticated") - token = acquire_token_for_downstream_api(self.scope, self.jwt_token) - headers["Authorization"] = f"Bearer {token}" - - return httpx.AsyncClient(base_url=self.base_url, headers=headers) + return httpx.AsyncClient(base_url=self.base_url) @property def concentrations(self) -> dict[str, float | int]: diff --git a/backend/src/acidwatch_api/models/datamodel.py b/backend/packages/acidwatch-models/src/acidwatch_models/datamodel.py similarity index 97% rename from backend/src/acidwatch_api/models/datamodel.py rename to backend/packages/acidwatch-models/src/acidwatch_models/datamodel.py index 230bdbc5..049a2a3a 100644 --- a/backend/src/acidwatch_api/models/datamodel.py +++ b/backend/packages/acidwatch-models/src/acidwatch_models/datamodel.py @@ -53,7 +53,7 @@ class ModelResult(_BaseModel): class SimulationResult(_BaseModel): - status: Literal["done", "pending", "error"] + status: Literal["done", "pending", "processing", "error"] input: Simulation results: list[ModelResult] error: str | None = None @@ -122,7 +122,7 @@ def _check_axes(self) -> "CreateGridSimulation": class GridSimulationResult(_BaseModel): - status: Literal["done", "pending"] + status: Literal["done", "pending", "processing"] axes: list[Axis] simulations: list[SimulationResult] diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/__init__.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/__init__.py new file mode 100644 index 00000000..95b43ab9 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/__init__.py @@ -0,0 +1,17 @@ +from .arcs import ArcsAdapter +from .arcs_exp import ArcsExpAdapter +from .gibbs_minimization import GibbsMinimizationModelAdapter +from .phpitz_reactive import PhpitzReactiveAdapter +from .phpitz_solubility import PhpitzSolubilityAdapter +from .srk_vanlaar import SRKVanLaarAdapter +from .tocomo import TocomoAdapter + +__all__ = [ + "ArcsAdapter", + "ArcsExpAdapter", + "GibbsMinimizationModelAdapter", + "PhpitzReactiveAdapter", + "PhpitzSolubilityAdapter", + "SRKVanLaarAdapter", + "TocomoAdapter", +] diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/arcs.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/arcs.py new file mode 100644 index 00000000..f8fd025e --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/arcs.py @@ -0,0 +1,45 @@ +from acidwatch_models.base import BaseAdapter + + +VALID_SUBSTANCES = [ + "CH2O2", + "CH3CH2OH", + "CO", + "H2", + "O2", + "CH3COOH", + "CH3OH", + "CH4", + "CH3CHO", + "H2CO", + "H2O", + "H2SO4", + "H2S", + "S8", + "SO2", + "H2SO3", + "HNO3", + "NO2", + "NH3", + "HNO2", + "NO", + "N2", + "NOHSO4", +] + + +class ArcsAdapter(BaseAdapter): + model_id = "arcs" + display_name = "ARCS" + description = """\ +Automated Reactions for CO2 Storage (ARCS) model. + +ARCS combines first-principles calculations with Monte-Carlo sampling and +models possible reactions that may occur under a given set of conditions. +This process identifies the most frequently occurring reactions and paths, +final products, and expected concentrations. + +Source code found [on GitHub (equinor/arcs)](https://github.com/equinor/arcs/tree/21ded96960d28d549c0950fbc1aa09c94159f652). +""" + category = "ChemicalEquilibrium" + valid_substances = VALID_SUBSTANCES diff --git a/backend/src/acidwatch_api/models/arcs_exp.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/arcs_exp.py similarity index 53% rename from backend/src/acidwatch_api/models/arcs_exp.py rename to backend/packages/acidwatch-models/src/acidwatch_models/definitions/arcs_exp.py index 1377d8b6..965bff11 100644 --- a/backend/src/acidwatch_api/models/arcs_exp.py +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/arcs_exp.py @@ -1,11 +1,7 @@ -from acidwatch_api.models.base import ( - BaseAdapter, - RunResult, -) -from acidwatch_api.models.datamodel import Phase -from acidwatch_api.settings import SETTINGS +from acidwatch_models.base import BaseAdapter -DESCRIPTION: str = """\ + +DESCRIPTION = """\ Automated Reactions for CO2 Storage (ARCS) model. ARCS combines first-principles calculations with Monte-Carlo sampling and @@ -26,7 +22,6 @@ class ArcsExpAdapter(BaseAdapter): display_name = "ARCS experimental" description = DESCRIPTION category = "ChemicalEquilibrium" - valid_substances = [ "CH2O2", "CH3CH2OH", @@ -52,29 +47,3 @@ class ArcsExpAdapter(BaseAdapter): "N2", "NOHSO4", ] - - base_url = SETTINGS.arcs_exp_api_base_uri - - async def run(self) -> RunResult: - response = await self.client.post( - f"{SETTINGS.arcs_exp_api_base_uri}/run_simulation", - json={ - "concs": { - key: value / 1e6 for key, value in self.concentrations.items() - }, - "temperature": self.conditions.temperature + 273, - "pressure": self.conditions.pressure, - "samples": 500, - }, - timeout=300.0, - ) - - result = response.json() - - return [ - Phase( - kind="co2-rich", - fraction=1.0, - concentrations={k: v * 1e6 for k, v in result["results"].items()}, - ) - ] diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/example.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/example.py new file mode 100644 index 00000000..29557043 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/example.py @@ -0,0 +1,21 @@ +from acidwatch_models import BaseAdapter, BaseParameters, Parameter + + +class ExampleParameters(BaseParameters): + spontaneously_combust: int = Parameter( + default=50, + label="Spontaneously combust", + description="The rate at which atoms will spontaneously disappear", + min=0, + max=100, + unit="%", + ) + + +class ExampleAdapter(BaseAdapter): + model_id = "example" + display_name = "Example" + description = "Example model used as the adapter contribution template." + category = "ChemicalEquilibrium" + valid_substances = ["H2O"] + parameters: ExampleParameters diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/gibbs_minimization.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/gibbs_minimization.py new file mode 100644 index 00000000..b39fe46d --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/gibbs_minimization.py @@ -0,0 +1,100 @@ +from enum import StrEnum + +from acidwatch_models.base import BaseAdapter, BaseParameters, Parameter + + +NOT_INITIALIZED_BY_DEFAULT = ["H2", "N2O3", "N2", "N2H4", "COS", "NH3"] + +INITIALIZED_BY_DEFAULT = [ + "H2O", + "SO2", + "SO3", + "NO2", + "NO", + "H2S", + "O2", + "H2SO4", + "HNO3", + "S8", + "CH4", + "H2O", + "O2", + "H2SO4", + "NH4NO3", + "NH4HSO4", + "CH2O2", + "CH3COOH", + "CH3OH", + "CH4", + "CO", + "CH3CH2OH", + "CO", + "HOCH2CH2OH", + "(CH2CH2OH)2O", + "HOCH2(CH2CH2O)2CH2OH", + "H2NCH2CH2OH", + "CH3N(C2H4OH)2", + "(CH2CH2OH)2NH", + "CH3CH3", + "CH3CH2CH3", + "(CH3)2CHCH3", + "CH3CH2CH2CH3", + "CH3(CH2)3CH3", + "C6H5CH3", + "C6H4(CH3)2", + "HCN", + "CS2", + "Ar", + "CH2O", + "C2H4O", + "C2H4", + "CH3CHO", +] + + +class EquationOfState(StrEnum): + SRK = "SRK" + PR = "PR" + SRKCPA = "SRKCPA" + IdealGas = "IG" + + +class GibbsMinimizationModelParameters(BaseParameters): + equation_of_state: EquationOfState = Parameter( + EquationOfState.SRK, + label="Equation of State", + option_labels=[ + "Soave-Redlich-Kwong (SRK)", + "Peng-Robinson (PR)", + "SRK cubic + association", + "Ideal Gas", + ], + ) + + +class GibbsMinimizationModelAdapter(BaseAdapter): + model_id = "gibbs_minimization" + display_name = "Gibbs Minimization Model" + description = """\ +The model's primary advantage lies in its ability to analyze complex systems, +such as CO2 with impurities, without the need to specify individual reactions. +By focusing only on the thermodynamic principles that govern the system's +behavior, it identifies the stable state corresponding to the minimum total +Gibbs free energy at given temperature and pressure. + +However, the model also has limitations. It requires the input of all possible +species that could form from the elements present; missing any potential +species may lead to incorrect equilibrium calculations (that does not +necessarily mean a poor description of the real case scenario). Additionally, +the model does not account for kinetics or activation energy, which are crucial +for understanding the speed of reactions and the energy barriers that must be +overcome for reactions to occur. As a result, while the model can predict the +equilibrium state, it cannot guarantee that the real CO2-with-impurities system +actually reaches that state. + +The model uses the [neqsim](https://github.com/equinor/neqsim) library for the +fluid description (EOS). +""" + valid_substances = INITIALIZED_BY_DEFAULT + NOT_INITIALIZED_BY_DEFAULT + parameters: GibbsMinimizationModelParameters + category = "ChemicalEquilibrium" diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/phpitz_reactive.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/phpitz_reactive.py new file mode 100644 index 00000000..5f7cc277 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/phpitz_reactive.py @@ -0,0 +1,32 @@ +from acidwatch_models.base import BaseAdapter + + +VALID_SUBSTANCES = [ + "O2", + "H2O", + "H2S", + "SO2", + "NO2", + "N2", + "NO", + "H2SO4", + "HNO3", + "S8", + "NH3", + "N2O", + "N2O4", + "NH4HSO4", + "HCHO", + "CH3CHO", + "CH3COCH3", + "HCOOH", + "CH3COOH", +] + + +class PhpitzReactiveAdapter(BaseAdapter): + model_id = "phpitz_reactive" + display_name = "pHPitz reactive" + valid_substances = VALID_SUBSTANCES + description = "Computational model developed by Baard Kaasa as part of our CCS research on CO2 Impurities." + category = "ChemicalEquilibrium" diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/phpitz_solubility.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/phpitz_solubility.py new file mode 100644 index 00000000..48a093c6 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/phpitz_solubility.py @@ -0,0 +1,11 @@ +from acidwatch_models.base import BaseAdapter + +from .phpitz_reactive import VALID_SUBSTANCES + + +class PhpitzSolubilityAdapter(BaseAdapter): + model_id = "phpitz_solubility" + display_name = "pHPitz solubility" + valid_substances = VALID_SUBSTANCES + description = "Computational model developed by Baard Kaasa as part of our CCS research on CO2 Impurities. Solubility part." + category = "PhaseEquilibrium" diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/definitions/srk_vanlaar.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/srk_vanlaar.py new file mode 100644 index 00000000..08e114f0 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/srk_vanlaar.py @@ -0,0 +1,32 @@ +from acidwatch_models.base import BaseAdapter, BaseParameters, Parameter + + +class SRKVanLaarParameters(BaseParameters): + flow_rate: float = Parameter( + 10, + label="Flow rate", + min=0.01, + max=100, + unit="Mt/year", + description="Flow rate in Mt/year", + ) + + +class SRKVanLaarAdapter(BaseAdapter): + model_id = "srk_vanlaar" + display_name = "SRK-VanLaar" + description = """\ +SRK-VanLaar model detects acid formation risks in CO2 streams. + +It uses the SRK equation of state with Van Laar activity model in NeqSim to +calculate phase behavior and acid partitioning in multiphase systems. + +The model currently supports the following chemical systems: + +- CO₂-water (binary system) +- CO₂-water-H₂SO₄ (ternary system with sulfuric acid) +- CO₂-water-HNO₃ (ternary system with nitric acid) +""" + valid_substances = ["H2O", "H2SO4", "HNO3"] + parameters: SRKVanLaarParameters + category = "PhaseEquilibrium" diff --git a/backend/src/acidwatch_api/models/tocomo.py b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/tocomo.py similarity index 56% rename from backend/src/acidwatch_api/models/tocomo.py rename to backend/packages/acidwatch-models/src/acidwatch_models/definitions/tocomo.py index c8be154d..e68e00e2 100644 --- a/backend/src/acidwatch_api/models/tocomo.py +++ b/backend/packages/acidwatch-models/src/acidwatch_models/definitions/tocomo.py @@ -1,12 +1,7 @@ -from __future__ import annotations -from acidwatch_api.models.base import BaseAdapter, RunResult -from acidwatch_api.models.datamodel import Phase, TableResult -from fastapi import APIRouter -from acidwatch_api.settings import SETTINGS +from acidwatch_models.base import BaseAdapter -router = APIRouter() -DESCRIPTION: str = """\ +DESCRIPTION = """\ The Total Consumption Model (ToCoMo) estimates final concentrations of chemicals based on initial input concentrations using a series of chemical reactions. @@ -37,7 +32,6 @@ class TocomoAdapter(BaseAdapter): display_name = "ToCoMo" description = DESCRIPTION category = "ChemicalEquilibrium" - valid_substances = [ "O2", "H2O", @@ -45,28 +39,3 @@ class TocomoAdapter(BaseAdapter): "SO2", "NO2", ] - - authentication = False - base_url = SETTINGS.tocomo_api_base_uri - - async def run(self) -> RunResult: - res = await self.client.post( - "/api/run_reaction", - json={key.lower(): value for key, value in self.concentrations.items()}, - timeout=60.0, - ) - res.raise_for_status() - result = res.json() - - return ( - [ - Phase( - kind="co2-rich", - fraction=1.0, - concentrations={ - key.upper(): value for key, value in result["final"].items() - }, - ) - ], - TableResult(data=result["steps"], label="Reaction Steps"), - ) diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/py.typed b/backend/packages/acidwatch-models/src/acidwatch_models/py.typed new file mode 100644 index 00000000..e69de29b diff --git a/backend/packages/acidwatch-models/src/acidwatch_models/registry.py b/backend/packages/acidwatch-models/src/acidwatch_models/registry.py new file mode 100644 index 00000000..0c0e60a8 --- /dev/null +++ b/backend/packages/acidwatch-models/src/acidwatch_models/registry.py @@ -0,0 +1,28 @@ +from acidwatch_models.base import BaseAdapter +from acidwatch_models.definitions import ( + ArcsAdapter, + ArcsExpAdapter, + GibbsMinimizationModelAdapter, + PhpitzReactiveAdapter, + PhpitzSolubilityAdapter, + SRKVanLaarAdapter, + TocomoAdapter, +) + + +type AdapterSet = dict[str, type[BaseAdapter]] + + +def get_adapters() -> AdapterSet: + return { + adapter.model_id: adapter + for adapter in ( + TocomoAdapter, + ArcsAdapter, + ArcsExpAdapter, + SRKVanLaarAdapter, + GibbsMinimizationModelAdapter, + PhpitzReactiveAdapter, + PhpitzSolubilityAdapter, + ) + } diff --git a/backend/packages/acidwatch-worker-runtime/pyproject.toml b/backend/packages/acidwatch-worker-runtime/pyproject.toml new file mode 100644 index 00000000..43ced17a --- /dev/null +++ b/backend/packages/acidwatch-worker-runtime/pyproject.toml @@ -0,0 +1,13 @@ +[project] +name = "acidwatch-worker-runtime" +version = "0.1.0" +description = "Worker execution runtime for AcidWatch models" +requires-python = ">=3.12, <3.14" +dependencies = [ + "acidwatch-messaging", + "acidwatch-models", +] + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/__init__.py b/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/__init__.py new file mode 100644 index 00000000..0d1dac38 --- /dev/null +++ b/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/__init__.py @@ -0,0 +1,15 @@ +from .runtime import ( + AdapterWorker, + run_adapter_job, + run_adapter_standalone, + run_worker, + run_worker_from_environment, +) + +__all__ = [ + "AdapterWorker", + "run_adapter_job", + "run_adapter_standalone", + "run_worker", + "run_worker_from_environment", +] diff --git a/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/py.typed b/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/py.typed new file mode 100644 index 00000000..e69de29b diff --git a/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/runtime.py b/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/runtime.py new file mode 100644 index 00000000..d961e9c8 --- /dev/null +++ b/backend/packages/acidwatch-worker-runtime/src/acidwatch_worker_runtime/runtime.py @@ -0,0 +1,181 @@ +import asyncio +import logging +import os +from datetime import datetime +from uuid import UUID, uuid4 + +from pydantic import ValidationError + +from acidwatch_models import BaseAdapter, get_metas, get_phases +from acidwatch_models.datamodel import Conditions + +from acidwatch_messaging import ( + AdapterJob, + AdapterResult, + HEARTBEATS_QUEUE, + Heartbeat, + Message, + RESULTS_QUEUE, + Transport, + create_transport, + job_queue_name, +) + +logger = logging.getLogger(__name__) + + +async def run_adapter_job( + adapter_type: type[BaseAdapter], job: AdapterJob +) -> AdapterResult: + if job.model_id != adapter_type.model_id: + return AdapterResult( + model_input_id=job.model_input_id, + error=f"Worker cannot run model '{job.model_id}'", + ) + try: + adapter = adapter_type( + parameters=job.parameters, + conditions=job.conditions, + ) + adapter.set_concentrations(job.concentrations) + output = await adapter.run() + phases = adapter.merge_passthrough(get_phases(output)) + return AdapterResult( + model_input_id=job.model_input_id, + phases=phases, + panels=get_metas(output), + ) + except Exception as exc: + logger.exception( + "Adapter %s failed for model_input %s", + job.model_id, + job.model_input_id, + ) + return AdapterResult( + model_input_id=job.model_input_id, + error=f"{type(exc).__name__}: {exc}", + ) + + +def run_adapter_standalone( + adapter_type: type[BaseAdapter], + concentrations: dict[str, int | float], + *, + parameters: dict[str, bool | float | int | str] | None = None, + conditions: Conditions | None = None, +) -> AdapterResult: + """Run one adapter calculation synchronously without starting a worker. + + This is intended for local development and standalone testing. Deployed + workers should use run_worker_from_environment instead. + """ + return asyncio.run( + run_adapter_job( + adapter_type, + AdapterJob( + model_input_id=uuid4(), + model_id=adapter_type.model_id, + concentrations=concentrations, + parameters=parameters or {}, + conditions=conditions or Conditions(), + ), + ) + ) + + +class AdapterWorker: + def __init__( + self, + adapter_type: type[BaseAdapter], + transport: Transport, + *, + heartbeat_interval: float = 30, + ) -> None: + self._adapter_type = adapter_type + self._transport = transport + self._heartbeat_interval = heartbeat_interval + self._instance_id = str(uuid4()) + self._job_id: UUID | None = None + + async def run(self) -> None: + heartbeat_task = asyncio.create_task( + self._publish_heartbeats(), + name=f"{self._adapter_type.model_id}-heartbeats", + ) + try: + async for message in self._transport.messages( + job_queue_name(self._adapter_type.model_id) + ): + await self._process_message(message) + finally: + heartbeat_task.cancel() + await asyncio.gather(heartbeat_task, return_exceptions=True) + + async def _process_message(self, message: Message) -> None: + try: + job = AdapterJob.model_validate(message.body) + except ValidationError: + logger.exception("Rejecting invalid adapter job") + await message.reject() + return + + self._job_id = job.model_input_id + await self._send_heartbeat() + try: + result = await run_adapter_job(self._adapter_type, job) + await self._transport.publish(RESULTS_QUEUE, result) + await message.ack() + finally: + self._job_id = None + + async def _send_heartbeat(self) -> None: + await self._transport.publish( + HEARTBEATS_QUEUE, + Heartbeat( + model_id=self._adapter_type.model_id, + instance_id=self._instance_id, + timestamp=datetime.now(), + job_id=str(self._job_id) if self._job_id else None, + ), + ) + + async def _publish_heartbeats(self) -> None: + while True: + try: + await self._send_heartbeat() + except asyncio.CancelledError: + raise + except Exception: + logger.exception( + "Failed to publish heartbeat for %s", + self._adapter_type.model_id, + ) + await asyncio.sleep(self._heartbeat_interval) + + +async def run_worker( + adapter_type: type[BaseAdapter], + broker_url: str, + backend: str = "", +) -> None: + queues = [ + job_queue_name(adapter_type.model_id), + RESULTS_QUEUE, + HEARTBEATS_QUEUE, + ] + transport = create_transport(broker_url, queues, backend) + async with transport: + await AdapterWorker(adapter_type, transport).run() + + +def run_worker_from_environment(adapter_type: type[BaseAdapter]) -> None: + broker_url = os.environ.get("BROKER_URL") + if broker_url is None: + raise RuntimeError("BROKER_URL must be configured") + asyncio.run( + run_worker( + adapter_type, + broker_url, + os.environ.get("BROKER_TRANSPORT", ""), + ) + ) diff --git a/backend/packages/acidwatch/pyproject.toml b/backend/packages/acidwatch/pyproject.toml index a4c03400..518c4b28 100644 --- a/backend/packages/acidwatch/pyproject.toml +++ b/backend/packages/acidwatch/pyproject.toml @@ -5,6 +5,7 @@ readme = "README.md" requires-python = ">=3.12, <3.14" dependencies = [ "httpx>=0.28.1", + "pandas>=2.3", "pydantic>=2.13.3", "typer>=0.26.7", ] diff --git a/backend/packages/acidwatch/src/acidwatch/client.py b/backend/packages/acidwatch/src/acidwatch/client.py index 59d23563..8052f019 100644 --- a/backend/packages/acidwatch/src/acidwatch/client.py +++ b/backend/packages/acidwatch/src/acidwatch/client.py @@ -74,13 +74,18 @@ class SimulationResult(BaseModel): results: list[_IndivitualResult] -class SimulationResultPending(BaseModel): - status: Literal["pending"] +class SimulationResultIncomplete(BaseModel): + status: Literal["pending", "processing"] + + +class SimulationResultError(BaseModel): + status: Literal["error"] + error: str _SimulationResult = RootModel[ Annotated[ - SimulationResult | SimulationResultPending, + SimulationResult | SimulationResultIncomplete | SimulationResultError, Field(discriminator="status"), ] ] @@ -155,6 +160,8 @@ def run_model( for s in substances } ) + if isinstance(res.root, SimulationResultError): + raise RuntimeError("Model run failed", res.root.error) time.sleep(0.5) diff --git a/backend/packages/acidwatch/tests/test_client.py b/backend/packages/acidwatch/tests/test_client.py new file mode 100644 index 00000000..5879b1fe --- /dev/null +++ b/backend/packages/acidwatch/tests/test_client.py @@ -0,0 +1,58 @@ +import httpx +import pytest + +from acidwatch.client import Client + + +def test_run_model_continues_polling_while_processing(monkeypatch): + client = Client(api_url="http://test") + responses = iter( + [ + httpx.Response(200, json="00000000-0000-0000-0000-000000000001"), + httpx.Response(200, json={"status": "processing"}), + httpx.Response( + 200, + json={ + "status": "done", + "results": [ + { + "phases": [ + { + "kind": "co2-rich", + "fraction": 1, + "concentrations": {"H2O": 5}, + } + ] + } + ], + }, + ), + ] + ) + monkeypatch.setattr(client, "post", lambda *args, **kwargs: next(responses)) + monkeypatch.setattr(client, "get", lambda *args, **kwargs: next(responses)) + monkeypatch.setattr("acidwatch.client.time.sleep", lambda _: None) + + result = client.run_model("model-a", {"H2O": 10}, {}, retries=2) + + assert result.to_dict(orient="list") == {"H2O": [5.0]} + + +def test_run_model_reports_model_failure(monkeypatch): + client = Client(api_url="http://test") + responses = iter( + [ + httpx.Response(200, json="00000000-0000-0000-0000-000000000001"), + httpx.Response( + 200, + json={"status": "error", "error": "Model failed"}, + ), + ] + ) + monkeypatch.setattr(client, "post", lambda *args, **kwargs: next(responses)) + monkeypatch.setattr(client, "get", lambda *args, **kwargs: next(responses)) + + with pytest.raises(RuntimeError) as error: + client.run_model("model-a", {"H2O": 10}, {}, retries=1) + + assert error.value.args == ("Model run failed", "Model failed") diff --git a/backend/pyproject.toml b/backend/pyproject.toml index 58e64e9c..f774dce0 100644 --- a/backend/pyproject.toml +++ b/backend/pyproject.toml @@ -7,6 +7,8 @@ authors = [ { name = "CCS Data & Digital", email = "fg_CCS_Data_Digital@equinor.com" } ] dependencies = [ + "acidwatch-messaging", + "acidwatch-models", "alembic>=1.17.0,<2.0.0", "azure-monitor-opentelemetry", "crypto", @@ -16,7 +18,6 @@ dependencies = [ "markdown>=3.10,<4.0", "msal", "nh3>=0.3,<0.4", - "neqsim==3.17.0", "opentelemetry-instrumentation-fastapi", "opentelemetry-instrumentation-httpx", "opentelemetry-sdk<=1.38", @@ -37,11 +38,13 @@ notebook = ["jupyter"] [dependency-groups] dev = [ + "acidwatch-worker-runtime", "mypy", "pytest", "pytest-alembic>=0.12.1", "pytest-asyncio", "ruff", + "testcontainers[rabbitmq]>=4.15.0", "types-Markdown", ] diff --git a/backend/src/acidwatch_api/app.py b/backend/src/acidwatch_api/app.py index 4ea10063..adf16d51 100644 --- a/backend/src/acidwatch_api/app.py +++ b/backend/src/acidwatch_api/app.py @@ -12,7 +12,7 @@ from opentelemetry.instrumentation.httpx import HTTPXClientInstrumentor from opentelemetry.trace import get_tracer_provider -from acidwatch_api.database import lifespan +from acidwatch_api.lifecycle import lifespan from acidwatch_api.settings import SETTINGS from acidwatch_api.authentication import ( swagger_ui_init_oauth_config, @@ -32,6 +32,7 @@ "azure.core.pipeline.policies.http_logging_policy", "azure.monitor.opentelemetry.exporter", "azure.identity", + "azure.servicebus", "httpx", "httpcore", ] diff --git a/backend/src/acidwatch_api/broker/__init__.py b/backend/src/acidwatch_api/broker/__init__.py new file mode 100644 index 00000000..9fc0242b --- /dev/null +++ b/backend/src/acidwatch_api/broker/__init__.py @@ -0,0 +1,15 @@ +from .heartbeat import HeartbeatRegistry +from acidwatch_messaging import ( + AzureServiceBusTransport, + Message, + RabbitMQTransport, + Transport, +) + +__all__ = [ + "AzureServiceBusTransport", + "HeartbeatRegistry", + "Message", + "RabbitMQTransport", + "Transport", +] diff --git a/backend/src/acidwatch_api/broker/heartbeat.py b/backend/src/acidwatch_api/broker/heartbeat.py new file mode 100644 index 00000000..76fa48bd --- /dev/null +++ b/backend/src/acidwatch_api/broker/heartbeat.py @@ -0,0 +1,55 @@ +from __future__ import annotations + +from dataclasses import dataclass +from datetime import datetime, timedelta + + +@dataclass +class Heartbeat: + timestamp: datetime + job_id: str | None + + +class HeartbeatRegistry: + def __init__(self, timeout: timedelta = timedelta(seconds=60)): + self._timeout = timeout + self._heartbeats: dict[tuple[str, str], Heartbeat] = {} + + def update( + self, + model_id: str, + *, + instance_id: str, + timestamp: datetime, + job_id: str | None = None, + ) -> None: + key = (model_id, instance_id) + current = self._heartbeats.get(key) + if current is None or timestamp > current.timestamp: + self._heartbeats[key] = Heartbeat(timestamp, job_id) + + def status(self, model_id: str, *, now: datetime) -> str: + return ( + "warm" + if any( + heartbeat.timestamp + self._timeout > now + for (known_model_id, _), heartbeat in self._heartbeats.items() + if known_model_id == model_id + ) + else "cold" + ) + + def all_statuses(self, *, now: datetime) -> dict[str, str]: + return { + model_id: self.status(model_id, now=now) for model_id, _ in self._heartbeats + } + + def job_status(self, job_id: str, *, now: datetime) -> str: + return ( + "processing" + if any( + heartbeat.job_id == job_id and heartbeat.timestamp + self._timeout > now + for heartbeat in self._heartbeats.values() + ) + else "unknown" + ) diff --git a/backend/src/acidwatch_api/broker/listener.py b/backend/src/acidwatch_api/broker/listener.py new file mode 100644 index 00000000..613c794b --- /dev/null +++ b/backend/src/acidwatch_api/broker/listener.py @@ -0,0 +1,131 @@ +from __future__ import annotations + +import logging + +from pydantic import ValidationError +from sqlalchemy import select +from sqlalchemy.exc import NoResultFound +from sqlalchemy.orm import Session + +import acidwatch_api.database as db +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_messaging import ( + AdapterJob, + AdapterResult, + HEARTBEATS_QUEUE, + Heartbeat, + RESULTS_QUEUE, + Transport, + job_queue_name, +) +from acidwatch_models.datamodel import Conditions, Phase + +logger = logging.getLogger(__name__) + + +def _concentrations(phases: list[Phase]) -> dict[str, int | float]: + concentrations: dict[str, int | float] = {} + for phase in phases: + if phase.kind == "co2-rich": + concentrations.update(phase.concentrations) + return concentrations + + +def _get_or_create_model_result( + session: Session, + adapter_result: AdapterResult, +) -> db.ModelResult: + model_result = session.scalar( + select(db.ModelResult).where( + db.ModelResult.model_input_id == adapter_result.model_input_id + ) + ) + if model_result is not None: + return model_result + + model_result = db.ModelResult( + model_input_id=adapter_result.model_input_id, + phases=[phase.model_dump() for phase in adapter_result.phases], + panels=[ + panel.model_dump(mode="json", by_alias=True) + for panel in adapter_result.panels + ], + error=adapter_result.error, + ) + session.add(model_result) + session.commit() + return model_result + + +def _build_next_job( + session: Session, + model_result: db.ModelResult, +) -> AdapterJob | None: + if model_result.error is not None: + return None + + next_model_input = session.scalar( + select(db.ModelInput).where( + db.ModelInput.previous_model_input_id == model_result.model_input_id + ) + ) + if next_model_input is None: + return None + + persisted_phases = [Phase.model_validate(phase) for phase in model_result.phases] + return AdapterJob( + model_input_id=next_model_input.id, + model_id=next_model_input.model_id, + concentrations=_concentrations(persisted_phases), + parameters=next_model_input.parameters, + conditions=Conditions(**(next_model_input.simulation.conditions or {})), + ) + + +def _process_adapter_result( + sessionmaker: db.SessionMaker, + adapter_result: AdapterResult, +) -> AdapterJob | None: + with sessionmaker() as session: + session.get_one(db.ModelInput, adapter_result.model_input_id) + model_result = _get_or_create_model_result(session, adapter_result) + return _build_next_job(session, model_result) + + +async def heartbeat_listener(transport: Transport, registry: HeartbeatRegistry) -> None: + async for message in transport.messages(HEARTBEATS_QUEUE): + try: + heartbeat = Heartbeat.model_validate(message.body) + except ValidationError: + await message.reject() + continue + registry.update( + heartbeat.model_id, + instance_id=heartbeat.instance_id, + timestamp=heartbeat.timestamp, + job_id=heartbeat.job_id, + ) + await message.ack() + + +async def result_listener(transport: Transport, sessionmaker: db.SessionMaker) -> None: + async for message in transport.messages(RESULTS_QUEUE): + try: + adapter_result = AdapterResult.model_validate(message.body) + except ValidationError: + await message.reject() + continue + + try: + next_job = _process_adapter_result(sessionmaker, adapter_result) + except NoResultFound: + logger.warning( + "Rejecting result for missing model_input %s", + adapter_result.model_input_id, + ) + await message.reject() + continue + + if next_job is not None: + await transport.publish(job_queue_name(next_job.model_id), next_job) + await message.ack() diff --git a/backend/src/acidwatch_api/database.py b/backend/src/acidwatch_api/database.py index 8504f9e1..ead48c7e 100644 --- a/backend/src/acidwatch_api/database.py +++ b/backend/src/acidwatch_api/database.py @@ -2,10 +2,10 @@ from contextlib import asynccontextmanager from datetime import datetime -from typing import Annotated, Any, TypeAlias, TypedDict, AsyncIterator +from typing import Annotated, Any, AsyncIterator, TypeAlias from uuid import UUID, uuid4 -from fastapi import Depends, FastAPI, Request +from fastapi import Depends, Request from sqlalchemy import ( Engine, ForeignKey, @@ -85,13 +85,7 @@ class ModelResult(Base): model_input: Mapped[ModelInput] = relationship("ModelInput") -class AppState(TypedDict): - engine: Engine - session: SessionMaker - - -@asynccontextmanager -async def lifespan(_: FastAPI) -> AsyncIterator[AppState]: +def create_database() -> tuple[Engine, SessionMaker]: engine_kwargs: dict[str, Any] = {} # This is required for in-memory SQLite databases. Otherwise each thread @@ -112,16 +106,7 @@ async def lifespan(_: FastAPI) -> AsyncIterator[AppState]: # For other databases, use alembic migrations Base.metadata.create_all(engine) - session = sessionmaker(engine, expire_on_commit=False) - state: AppState = { - "engine": engine, - "session": session, - } - - try: - yield state - finally: - engine.dispose() + return engine, sessionmaker(engine, expire_on_commit=False) @asynccontextmanager diff --git a/backend/src/acidwatch_api/lifecycle.py b/backend/src/acidwatch_api/lifecycle.py new file mode 100644 index 00000000..71341a2a --- /dev/null +++ b/backend/src/acidwatch_api/lifecycle.py @@ -0,0 +1,74 @@ +from __future__ import annotations + +import asyncio +from contextlib import asynccontextmanager +from typing import AsyncIterator, TypedDict + +from fastapi import FastAPI +from sqlalchemy import Engine + +import acidwatch_api.database as db +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.broker.listener import ( + heartbeat_listener, + result_listener, +) +from acidwatch_api.settings import SETTINGS +from acidwatch_messaging import ( + HEARTBEATS_QUEUE, + RESULTS_QUEUE, + Transport, + create_transport, + job_queue_name, +) +from acidwatch_models import get_adapters + + +class AppState(TypedDict): + engine: Engine + session: db.SessionMaker + transport: Transport + heartbeat_registry: HeartbeatRegistry + + +@asynccontextmanager +async def lifespan(_: FastAPI) -> AsyncIterator[AppState]: + if SETTINGS.broker_url is None: + raise RuntimeError("BROKER_URL must be configured") + + engine, session = db.create_database() + registry = HeartbeatRegistry() + queues = [ + HEARTBEATS_QUEUE, + RESULTS_QUEUE, + *(job_queue_name(model_id) for model_id in get_adapters()), + ] + transport = create_transport( + SETTINGS.broker_url, + queues, + SETTINGS.broker_transport, + ) + + try: + async with transport: + tasks = [ + asyncio.create_task( + result_listener(transport, session), name="result-listener" + ), + asyncio.create_task( + heartbeat_listener(transport, registry), name="heartbeat-listener" + ), + ] + try: + yield { + "engine": engine, + "session": session, + "transport": transport, + "heartbeat_registry": registry, + } + finally: + for task in tasks: + task.cancel() + await asyncio.gather(*tasks, return_exceptions=True) + finally: + engine.dispose() diff --git a/backend/src/acidwatch_api/models/__init__.py b/backend/src/acidwatch_api/models/__init__.py index b3fddefc..8b137891 100644 --- a/backend/src/acidwatch_api/models/__init__.py +++ b/backend/src/acidwatch_api/models/__init__.py @@ -1,21 +1 @@ -from .base import BaseAdapter, InputError, get_parameters_schema -from .tocomo import TocomoAdapter -from .arcs import ArcsAdapter -from .srk_vanlaar import SRKVanLaarAdapter -from .gibbs_minimization_model import GibbsMinimizationModelAdapter -from .phpitz_reactive import PhpitzReactiveAdapter -from .phpitz_solubility import PhpitzSolubilityAdapter -from .arcs_exp import ArcsExpAdapter -__all__ = [ - "BaseAdapter", - "InputError", - "get_parameters_schema", - "TocomoAdapter", - "ArcsAdapter", - "ArcsExpAdapter", - "SRKVanLaarAdapter", - "GibbsMinimizationModelAdapter", - "PhpitzReactiveAdapter", - "PhpitzSolubilityAdapter", -] diff --git a/backend/src/acidwatch_api/models/arcs.py b/backend/src/acidwatch_api/models/arcs.py deleted file mode 100644 index ef2464e9..00000000 --- a/backend/src/acidwatch_api/models/arcs.py +++ /dev/null @@ -1,101 +0,0 @@ -from acidwatch_api.models.datamodel import ReactionPathsResult - -from acidwatch_api.models.base import ( - BaseAdapter, - RunResult, -) -from acidwatch_api.models.datamodel import Phase -from acidwatch_api.settings import SETTINGS - -DESCRIPTION: str = """\ -Automated Reactions for CO2 Storage (ARCS) model. - -ARCS combines first-principles calculations with Monte-Carlo sampling and -models possible reactions that may occur under a given set of conditions. -This process identifies the most frequently occurring reactions and paths, -final products, and expected concentrations. - -Source code found [on GitHub (equinor/arcs)](https://github.com/equinor/arcs/tree/21ded96960d28d549c0950fbc1aa09c94159f652). -""" - - -class ArcsAdapter(BaseAdapter): - model_id = "arcs" - display_name = "ARCS" - description = DESCRIPTION - category = "ChemicalEquilibrium" - - valid_substances = [ - "CH2O2", - "CH3CH2OH", - "CO", - "H2", - "O2", - "CH3COOH", - "CH3OH", - "CH4", - "CH3CHO", - "H2CO", - "H2O", - "H2SO4", - "H2S", - "S8", - "SO2", - "H2SO3", - "HNO3", - "NO2", - "NH3", - "HNO2", - "NO", - "N2", - "NOHSO4", - ] - - base_url = SETTINGS.arcs_api_base_uri - - async def run(self) -> RunResult: - response = await self.client.post( - f"{SETTINGS.arcs_api_base_uri}/run_simulation", - json={ - "concs": { - key: value / 1e6 for key, value in self.concentrations.items() - }, - "temperature": self.conditions.temperature + 273, - "pressure": self.conditions.pressure, - "samples": 2000, # Default to 2000 samples - }, - timeout=300.0, - ) - - result = response.json() - paths = result["analysis"]["common_paths"] - stats = result["analysis"]["stats"] - common_paths = [ - { - "Path": v.replace("", "").replace("", ""), - "k": paths["k"][k], - "Frequency": paths["frequency"][k], - } - for k, v in paths["paths"].items() - ] - all_stats = [ - { - "Path": v, - "k": stats["k"][k], - "Frequency": stats["frequency"][k], - } - for k, v in stats["index"].items() - ] - - return [ - Phase( - kind="co2-rich", - fraction=1.0, - concentrations={ - k: v * 1e6 for k, v in result["results"]["final_concs"].items() - }, - ) - ], ReactionPathsResult( - common_paths=common_paths, - stats=all_stats, - ) diff --git a/backend/src/acidwatch_api/models/example_adapter.py b/backend/src/acidwatch_api/models/example_adapter.py deleted file mode 100644 index 0a4e5f2b..00000000 --- a/backend/src/acidwatch_api/models/example_adapter.py +++ /dev/null @@ -1,60 +0,0 @@ -from __future__ import annotations -from acidwatch_api.models.base import BaseAdapter, BaseParameters, Parameter, RunResult -from acidwatch_api.models.datamodel import Phase - - -class ExampleParameters(BaseParameters): - spontaneously_combust: int = Parameter( - # Label that will be shown to the user - label="Spontaneously combust", - # Description - description="The rate at which atoms will spontaneously disappear", - # Minimum (optional) - min=0, - # Maximum (optional) - max=100, - # Which unit to show this as - unit="%", - # Default value - default=50, - ) - - -class ExampleAdapter(BaseAdapter): - """This is an example on how to write model adapters""" - - model_id = "example" - - # Every model requires a human-readable model name. This text will be - # displayed in the frontend. - display_name = "Example" - - # Every model has a set of initial concentrations of substances. - # - # This property must contain a list of valid chemical substances - # (eg. 'HNO2', but not 'ASDF') indicating it's possible for the user to - # supply it. - # - # The frontend has a set of substances that by default is shown to the user, - # any substance other than those will be possible for the user to add from a - # drop down menu. If the adapter does not specify one of the default ones, - # they will not be shown. - # - # The exception is CO2, which must not be specified as it's the solvent. - # - # Note that all concentrations provided to the adapter through - # self.concentrations will be in the unit mol PPM. Likewise, all concentrations - # provided in the results will be treated as mol PPM by the frontend. Make sure - # to adhere to this unit in the adapter interface. - valid_substances = ["H2O"] - - parameters: ExampleParameters - - async def run(self) -> RunResult: - # At this point the adapter can do whatever they want with the - # concentrations. The first returned object is considered the output - # concentrations and must be of the same type as self.concentrations - # (dict[str, number]), and the unit of number must be in ppm. - return [ - Phase(kind="co2-rich", fraction=1.0, concentrations=self.concentrations) - ] diff --git a/backend/src/acidwatch_api/models/phpitz_reactive.py b/backend/src/acidwatch_api/models/phpitz_reactive.py deleted file mode 100644 index 8bc44bd1..00000000 --- a/backend/src/acidwatch_api/models/phpitz_reactive.py +++ /dev/null @@ -1,67 +0,0 @@ -from __future__ import annotations - -from acidwatch_api.models.base import ( - BaseAdapter, - RunResult, -) -from acidwatch_api.models.datamodel import Phase, TextResult -from acidwatch_api.settings import SETTINGS - - -class PhpitzReactiveAdapter(BaseAdapter): - model_id = "phpitz_reactive" - display_name = "pHPitz reactive" - - valid_substances = [ - "O2", - "H2O", - "H2S", - "SO2", - "NO2", - "N2", - "NO", - "H2SO4", - "HNO3", - "S8", - "NH3", - "N2O", - "N2O4", - "NH4HSO4", - "HCHO", - "CH3CHO", - "CH3COCH3", - "HCOOH", - "CH3COOH", - ] - description = "Computational model developed by Baard Kaasa as part of our CCS research on CO2 Impurities." - - category = "ChemicalEquilibrium" - base_url = SETTINGS.phpitz_api_base_uri - - async def run(self) -> RunResult: - res = await self.client.post( - "/api/run", - json={ - "concentrations": { - key.lower(): value for key, value in self.concentrations.items() - }, - "temperature": self.conditions.temperature, - "pressure": self.conditions.pressure, - "solubility": False, - }, - timeout=60.0, - ) - res.raise_for_status() - - data = res.json() - - final_concentrations: dict[str, float] = { - component: values["equil_ppm"] - for component, values in data["phase_reactions"].items() - if component != "CO2" - } - - return ( - [Phase(kind="co2-rich", fraction=1.0, concentrations=final_concentrations)], - TextResult(data=data["raw"]), - ) diff --git a/backend/src/acidwatch_api/models/solubilityccs.py b/backend/src/acidwatch_api/models/solubilityccs.py deleted file mode 100644 index 8bb09253..00000000 --- a/backend/src/acidwatch_api/models/solubilityccs.py +++ /dev/null @@ -1,121 +0,0 @@ -from acidwatch_api.models.base import ( - BaseAdapter, - BaseParameters, - Parameter, - RunResult, -) -from acidwatch_api.models.datamodel import TextResult, Phase - -from solubilityccs import Fluid, ModelResults # type: ignore -from solubilityccs.neqsim_functions import get_co2_parameters # type: ignore - -DESCRIPTION: str = """\ -Solubility model detects acid formation risks in CO2 streams. - -It uses the SRK-CPA (Soave-Redlich-Kwong Cubic Plus Association) equation of -state to calculate fugacity coefficients and activity models to determine -component activities in multiphase systems. - -The model currently supports the following chemical systems: - -- CO₂-water (binary system) -- CO₂-water-H₂SO₄ (ternary system with sulfuric acid) -- CO₂-water-HNO₃ (ternary system with nitric acid) -""" - - -class SolubilityCCSParameters(BaseParameters): - flow_rate: float = Parameter( - 10, - label="Flow rate", - min=0.01, - max=100, - unit="Mt/year", - description="Flow rate in Mt/year", - ) - - -class SolubilityCCSAdapter(BaseAdapter): - model_id = "solubilityccs" - display_name = "Solubility CCS" - description = DESCRIPTION - valid_substances = ["H2O", "H2SO4", "HNO3"] - parameters: SolubilityCCSParameters - category = "PhaseEquilibrium" - - async def run(self) -> RunResult: - # Get concentrations (mole fractions) - h2o = self.concentrations.get("H2O", 0.0) - h2so4 = self.concentrations.get("H2SO4", 0.0) - hno3 = self.concentrations.get("HNO3", 0.0) - # Conditions.temperature is in Celsius; solubilityccs expects Kelvin. - temp = self.conditions.temperature + 273 - pres = self.conditions.pressure - flow_rate = self.parameters.flow_rate - - co2 = 1e6 - (h2o + h2so4 + hno3) - fluid = Fluid() - fluid.add_component("CO2", co2) - - if h2o > 0: - fluid.add_component("H2O", h2o) - if h2so4 > 0: - fluid.add_component("H2SO4", h2so4) - elif hno3 > 0: - fluid.add_component("HNO3", hno3) - fluid.set_temperature(temp) - fluid.set_pressure(pres) - fluid.set_flow_rate(flow_rate * 1e6 * 1000 / (365 * 24), "kg/hr") - fluid.calc_vapour_pressure() - fluid.flash_activity() - - co2_properties = get_co2_parameters(pres, temp) - results_obj = ModelResults(fluid, co2_properties=co2_properties) - table = results_obj.generate_table() - - phases = self._extract_phases(fluid) - - if h2so4 > 0 and hno3 > 0: - for phase in phases: - if phase.kind == "co2-rich": - phase.concentrations.setdefault("HNO3", hno3) - - return phases, TextResult(data=table, label="Solubility Output") - - def _extract_phases(self, fluid: Fluid) -> list[Phase]: - co2_rich_phase = fluid.phases[0] - co2_rich_fraction = fluid.betta - - co2_rich_concs: dict[str, float | int] = {} - for component, fraction in zip( - co2_rich_phase.components, co2_rich_phase.fractions - ): - if component != "CO2": - co2_rich_concs[component] = fraction * 1e6 - - phases = [ - Phase( - kind="co2-rich", - fraction=co2_rich_fraction, - concentrations=co2_rich_concs, - ) - ] - - if co2_rich_fraction < 1.0 and len(fluid.phases) > 1: - liquid_phase = fluid.phases[1] - aqueous_concs: dict[str, float | int] = {} - for component, fraction in zip( - liquid_phase.components, liquid_phase.fractions - ): - if component != "CO2": - aqueous_concs[component] = fraction * 1e6 - - phases.append( - Phase( - kind="aqueous", - fraction=1.0 - co2_rich_fraction, - concentrations=aqueous_concs, - ) - ) - - return phases diff --git a/backend/src/acidwatch_api/routes/grid_simulations.py b/backend/src/acidwatch_api/routes/grid_simulations.py index e86b7b3a..70608f79 100644 --- a/backend/src/acidwatch_api/routes/grid_simulations.py +++ b/backend/src/acidwatch_api/routes/grid_simulations.py @@ -5,26 +5,26 @@ from typing import Annotated, Literal from uuid import UUID -from fastapi import APIRouter, BackgroundTasks, Depends, HTTPException, Request +from fastapi import APIRouter, Depends, HTTPException import acidwatch_api.database as db from acidwatch_api.authentication import OptionalCurrentUser +from acidwatch_api.broker.heartbeat import HeartbeatRegistry from acidwatch_api.database import GetDB -from acidwatch_api.models import InputError -from acidwatch_api.models.datamodel import ( +from acidwatch_messaging import AdapterJob, Transport, job_queue_name +from acidwatch_models import AdapterSet, InputError, get_adapters +from acidwatch_models.datamodel import ( Axis, CreateGridSimulation, GridSimulationResult, SimulationResult, ) -from acidwatch_api.models.base import BaseAdapter from acidwatch_api.routes.models import ( - AdapterSet, build_adapters, build_model_input_rows, build_simulation_result, - get_adapters, - run_adapters, + get_heartbeat_registry, + get_transport, ) router = APIRouter() @@ -41,14 +41,11 @@ def _cartesian_values(axes: list[Axis]) -> list[list[float]]: async def run_grid_simulation( create: CreateGridSimulation, user: OptionalCurrentUser, - request: Request, session: GetDB, - background_tasks: BackgroundTasks, all_adapters: Annotated[AdapterSet, Depends(get_adapters)], + transport: Annotated[Transport, Depends(get_transport)], ) -> UUID: - jwt_token = user.jwt_token if user else None - - adapters = build_adapters(create.models, create.conditions, all_adapters, jwt_token) + adapters = build_adapters(create.models, create.conditions, all_adapters) for axis in create.axes: if axis.substance not in adapters[0].valid_substances: @@ -72,7 +69,7 @@ async def run_grid_simulation( grid_points = _cartesian_values(create.axes) - scheduled: list[tuple[dict[str, int | float], list[BaseAdapter], list[UUID]]] = [] + scheduled: list[tuple[dict[str, int | float], db.ModelInput]] = [] simulation_ids: list[str] = [] for coordinates in grid_points: @@ -97,16 +94,7 @@ async def run_grid_simulation( session.flush() simulation_ids.append(str(simulation.id)) - point_adapters = build_adapters( - create.models, create.conditions, all_adapters, jwt_token - ) - scheduled.append( - ( - point_concentrations, - point_adapters, - [row.id for row in model_input_rows], - ) - ) + scheduled.append((point_concentrations, model_input_rows[0])) grid = db.GridSimulation( owner_id=UUID(user.id) if user else None, @@ -116,13 +104,16 @@ async def run_grid_simulation( session.add(grid) session.commit() - for point_concentrations, point_adapters, model_input_ids in scheduled: - background_tasks.add_task( - run_adapters, - request.state.session, - point_concentrations, - point_adapters, - model_input_ids, + for point_concentrations, first_input in scheduled: + await transport.publish( + job_queue_name(first_input.model_id), + AdapterJob( + model_input_id=first_input.id, + model_id=first_input.model_id, + concentrations=point_concentrations, + parameters=first_input.parameters, + conditions=create.conditions, + ), ) return grid.id @@ -132,6 +123,7 @@ async def run_grid_simulation( def get_grid_simulation_result( grid_id: UUID, session: GetDB, + registry: Annotated[HeartbeatRegistry, Depends(get_heartbeat_registry)], ) -> GridSimulationResult: grid = session.get_one(db.GridSimulation, grid_id) @@ -139,11 +131,13 @@ def get_grid_simulation_result( sim_uuids = [UUID(sid) for sid in grid.simulation_ids] simulations: list[SimulationResult] = [ - build_simulation_result(session, sim_id) for sim_id in sim_uuids + build_simulation_result(session, sim_id, registry) for sim_id in sim_uuids ] - overall_status: Literal["done", "pending"] = "done" - if any(s.status == "pending" for s in simulations): + overall_status: Literal["done", "pending", "processing"] = "done" + if any(s.status == "processing" for s in simulations): + overall_status = "processing" + elif any(s.status == "pending" for s in simulations): overall_status = "pending" return GridSimulationResult( diff --git a/backend/src/acidwatch_api/routes/models.py b/backend/src/acidwatch_api/routes/models.py index 37488b1d..44f123e7 100644 --- a/backend/src/acidwatch_api/routes/models.py +++ b/backend/src/acidwatch_api/routes/models.py @@ -2,19 +2,30 @@ import logging from collections import defaultdict -from typing import Annotated +from datetime import datetime, timedelta +from typing import Annotated, cast from uuid import UUID, uuid4 -from fastapi import APIRouter, BackgroundTasks, HTTPException, Request +from fastapi import APIRouter, Depends, HTTPException, Request from pydantic import TypeAdapter, ValidationError +from sqlalchemy import select +from sqlalchemy.exc import IntegrityError +from sqlalchemy.orm import Session import acidwatch_api.database as db -from acidwatch_api.authentication import ( - OptionalCurrentUser, - confidential_app, +from acidwatch_api.authentication import OptionalCurrentUser +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.database import GetDB +from acidwatch_api.settings import SETTINGS +from acidwatch_messaging import AdapterJob, Transport, job_queue_name +from acidwatch_models import ( + AdapterSet, + BaseAdapter, + InputError, + get_adapters, + get_parameters_schema, ) -from acidwatch_api.database import GetDB, SessionMaker -from acidwatch_api.models.datamodel import ( +from acidwatch_models.datamodel import ( AnyPanel, Conditions, ModelInfo, @@ -24,23 +35,6 @@ Simulation, SimulationResult, ) -from fastapi import Depends - - -from acidwatch_api.models import ( - ArcsAdapter, - ArcsExpAdapter, - BaseAdapter, - GibbsMinimizationModelAdapter, - PhpitzReactiveAdapter, - PhpitzSolubilityAdapter, - SRKVanLaarAdapter, - TocomoAdapter, - get_parameters_schema, - InputError, -) -from sqlalchemy import select -from sqlalchemy.orm import Session router = APIRouter() @@ -48,38 +42,22 @@ logger = logging.getLogger(__name__) -type AdapterSet = dict[str, type[BaseAdapter]] +def get_transport(request: Request) -> Transport: + return cast(Transport, request.state.transport) -def get_adapters() -> AdapterSet: - return { - adapter.model_id: adapter - for adapter in ( - TocomoAdapter, - ArcsAdapter, - ArcsExpAdapter, - SRKVanLaarAdapter, - GibbsMinimizationModelAdapter, - PhpitzReactiveAdapter, - PhpitzSolubilityAdapter, - ) - } - +def get_heartbeat_registry(request: Request) -> HeartbeatRegistry: + return cast(HeartbeatRegistry, request.state.heartbeat_registry) -def _check_auth(adapter: type[BaseAdapter], jwt_token: str | None) -> str | None: - if jwt_token is None: - return "Must be signed in" - assert adapter.scope is not None - result = confidential_app.acquire_token_on_behalf_of(jwt_token, [adapter.scope]) - return result.get("error_description") # type: ignore +def _now() -> datetime: + return datetime.now() def build_adapters( models: list[ModelInput], conditions: Conditions, all_adapters: AdapterSet, - jwt_token: str | None, ) -> list[BaseAdapter]: """Instantiate and validate the adapter chain for a set of model inputs. @@ -98,7 +76,6 @@ def build_adapters( adapter = adapter_class( parameters=model.parameters, conditions=conditions, - jwt_token=jwt_token, ) adapters.append(adapter) except InputError as exc: @@ -165,18 +142,13 @@ def query_chain_rows( @router.get("/models") def get_models( - user: OptionalCurrentUser, adapters: Annotated[AdapterSet, Depends(get_adapters)] + adapters: Annotated[AdapterSet, Depends(get_adapters)], ) -> list[ModelInfo]: models: list[ModelInfo] = [] for adapter in adapters.values(): - access_error: str | None = ( - _check_auth(adapter, user.jwt_token if user else None) - if adapter.authentication - else None - ) models.append( ModelInfo( - access_error=access_error, + access_error=None, model_id=adapter.model_id, display_name=adapter.display_name, category=adapter.category, @@ -189,6 +161,18 @@ def get_models( return models +@router.get("/models/status") +def get_models_status( + adapters: Annotated[AdapterSet, Depends(get_adapters)], + registry: Annotated[HeartbeatRegistry, Depends(get_heartbeat_registry)], +) -> dict[str, dict[str, str]]: + now = _now() + return { + model_id: {"status": registry.status(model_id, now=now)} + for model_id in adapters + } + + def _phases_to_concentrations(phases: list[Phase]) -> dict[str, int | float]: merged: dict[str, int | float] = {} for phase in phases: @@ -197,71 +181,19 @@ def _phases_to_concentrations(phases: list[Phase]) -> dict[str, int | float]: return merged -async def run_adapters( - sessionmaker: SessionMaker, - concentrations: dict[str, int | float], - adapters: list[BaseAdapter], - model_input_ids: list[UUID], -) -> None: - for adapter, model_input_id in zip(adapters, model_input_ids): - adapter.set_concentrations(concentrations) - concentrations = await _run_adapter( - sessionmaker, - adapter, - model_input_id, - ) - - -async def _run_adapter( - sessionmaker: SessionMaker, adapter: BaseAdapter, model_input_id: UUID -) -> dict[str, int | float]: - try: - result = await adapter.run() - - phases: list[Phase] - panels: list[AnyPanel] = [] - if isinstance(result, list): - phases = result - else: - phases, *panels = result - - phases = adapter.merge_passthrough(phases) - - result_obj = db.ModelResult( - model_input_id=model_input_id, - phases=[p.model_dump() for p in phases], - panels=[p.model_dump(mode="json", by_alias=True) for p in panels], - error=None, - ) - - return _phases_to_concentrations(phases) - except BaseException as exc: - # Full traceback goes to logs (App Insights); only a short message - # is persisted for surfacing to the API caller. - logger.exception( - "Adapter %s failed for model_input %s", - adapter.model_id, - model_input_id, - ) - result_obj = db.ModelResult( - model_input_id=model_input_id, - phases=[], - panels=[], - error=f"{type(exc).__name__}: {exc}", - ) - return {} - - finally: - async with db.begin_session(sessionmaker) as session: - session.add(result_obj) - - -def build_simulation_result(session: Session, simulation_id: UUID) -> SimulationResult: +def build_simulation_result( + session: Session, + simulation_id: UUID, + registry: HeartbeatRegistry | None = None, +) -> SimulationResult: db_simulation = session.get_one(db.Simulation, simulation_id) model_inputs: list[ModelInput] = [] results: list[ModelResult] = [] pending = False + processing = False + now = _now() + previous_result_created_at: datetime | None = None for model_input, result in order_chain(query_chain_rows(session, simulation_id)): model_inputs.append( @@ -272,9 +204,56 @@ def build_simulation_result(session: Session, simulation_id: UUID) -> Simulation ) if not result: + if pending: + continue pending = True + if ( + registry is not None + and registry.job_status(str(model_input.id), now=now) == "processing" + ): + processing = True + continue + pending_since = previous_result_created_at or model_input.created_at + if now - pending_since >= timedelta( + minutes=SETTINGS.model_input_timeout_minutes + ): + result = db.ModelResult( + model_input_id=model_input.id, + phases=[], + panels=[], + error=f"Model {model_input.model_id} timed out", + ) + session.add(result) + try: + session.commit() + except IntegrityError: + session.rollback() + result = session.scalar( + select(db.ModelResult).where( + db.ModelResult.model_input_id == model_input.id + ) + ) + assert result is not None + logger.error( + "Simulation %s failed: %s", + simulation_id, + result.error, + ) + return SimulationResult( + status="error", + input=Simulation( + concentrations=_phases_to_concentrations( + [Phase(**p) for p in db_simulation.phases] + ), + conditions=Conditions(**(db_simulation.conditions or {})), + models=model_inputs, + ), + results=results, + error=result.error, + ) continue + previous_result_created_at = result.created_at if result.error is not None: logger.error("Simulation %s failed: %s", simulation_id, result.error) return SimulationResult( @@ -307,7 +286,9 @@ def build_simulation_result(session: Session, simulation_id: UUID) -> Simulation if pending: return SimulationResult( - status="pending", input=simulation_input, results=results + status="processing" if processing else "pending", + input=simulation_input, + results=results, ) return SimulationResult( @@ -331,24 +312,23 @@ def build_simulation_result(session: Session, simulation_id: UUID) -> Simulation def get_result_for_simulation( simulation_id: UUID, session: GetDB, + registry: Annotated[HeartbeatRegistry, Depends(get_heartbeat_registry)], ) -> SimulationResult: - return build_simulation_result(session, simulation_id) + return build_simulation_result(session, simulation_id, registry) @router.post("/simulations") async def run_simulation( create_simulation: Simulation, user: OptionalCurrentUser, - request: Request, session: GetDB, - background_tasks: BackgroundTasks, all_adapters: Annotated[AdapterSet, Depends(get_adapters)], + transport: Annotated[Transport, Depends(get_transport)], ) -> UUID: adapters = build_adapters( create_simulation.models, create_simulation.conditions, all_adapters, - user.jwt_token if user else None, ) concentrations = create_simulation.concentrations @@ -368,12 +348,16 @@ async def run_simulation( session.add(simulation) session.commit() - background_tasks.add_task( - run_adapters, - request.state.session, - concentrations, - adapters, - [model_input.id for model_input in simulation.model_inputs], + first_input = simulation.model_inputs[0] + await transport.publish( + job_queue_name(first_input.model_id), + AdapterJob( + model_input_id=first_input.id, + model_id=first_input.model_id, + concentrations=concentrations, + parameters=first_input.parameters, + conditions=create_simulation.conditions, + ), ) return simulation.id diff --git a/backend/src/acidwatch_api/settings.py b/backend/src/acidwatch_api/settings.py index e6c35489..7f744d4d 100644 --- a/backend/src/acidwatch_api/settings.py +++ b/backend/src/acidwatch_api/settings.py @@ -8,19 +8,19 @@ class Settings(BaseSettings): acidwatch_env: Literal["production", "development", "test"] = "development" acidwatch_database: str = "sqlite://" acidwatch_test_database: str = "" + broker_transport: Literal["rabbitmq", "azure_service_bus"] = "rabbitmq" + broker_url: str | None = None + model_input_timeout_minutes: int = 100 frontend_client_id: str = "49385006-e775-4109-9635-2f1a2bdc8ea8" backend_client_id: str = "456cc109-08d7-4c11-bf2e-a7b26660f99e" backend_client_secret: str | None = None backend_api_scope: str = "api://456cc109-08d7-4c11-bf2e-a7b26660f99e/AcidWatch.User" - tocomo_api_base_uri: str | None = None arcs_api_base_uri: str | None = None - arcs_exp_api_base_uri: str | None = None phpitz_api_base_uri: str | None = None tenant_id: str = "3aa4a235-b6e2-48d5-9195-7fcf05b459b0" - connection_string: str = "local" frontend_uri: str = "http://localhost:5173" applicationinsights_connection_string: str | None = None diff --git a/backend/tests/__init__.py b/backend/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/backend/tests/broker/__init__.py b/backend/tests/broker/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/backend/tests/broker/conftest.py b/backend/tests/broker/conftest.py new file mode 100644 index 00000000..e13296f9 --- /dev/null +++ b/backend/tests/broker/conftest.py @@ -0,0 +1,42 @@ +"""Shared fixtures for the broker/heartbeat test suite. + +Mirrors the ``client``/``sql_session`` fixtures already used in +``tests/test_models_endpoints.py`` so the timeout-detection and +heartbeat-status endpoint tests can drive the API the same way the rest of +the test suite does. +""" + +from __future__ import annotations + +import pytest +from fastapi.testclient import TestClient as _BaseTestClient + +from acidwatch_api.app import fastapi_app +from acidwatch_api.authentication import authenticated_user_claims + + +class TestClient(_BaseTestClient): + def get_json(self, *args, **kwargs): + response = self.get(*args, **kwargs) + response.raise_for_status() + return response.json() + + +@pytest.fixture +def client(monkeypatch): + monkeypatch.setitem( + fastapi_app.dependency_overrides, + authenticated_user_claims, + lambda: { + "oid": "the_oid", + "upn": "theauthenticateduser@equinor.com", + "roles": [], + }, + ) + with TestClient(fastapi_app) as c: + yield c + + +@pytest.fixture +def sql_session(client): + return client.app_state["session"] diff --git a/backend/tests/broker/integration/__init__.py b/backend/tests/broker/integration/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/backend/tests/broker/integration/conftest.py b/backend/tests/broker/integration/conftest.py new file mode 100644 index 00000000..ed99a899 --- /dev/null +++ b/backend/tests/broker/integration/conftest.py @@ -0,0 +1,266 @@ +"""RabbitMQ integration fixtures. + +The session-scoped container provides a real broker for transport, listener, +redelivery, and dead-letter tests. Each test receives uniquely named durable +queues through ``rabbit_transport`` and the queues are deleted afterward. + +``observing_transport`` records published payloads without replacing the real +RabbitMQ transport. ``queue_depth`` inspects broker state through a separate +test-only connection; queue inspection is intentionally absent from the +application transport contract because runtime status comes from heartbeats. +""" + +from __future__ import annotations + +import asyncio +import inspect +from datetime import datetime +from types import SimpleNamespace +from typing import AsyncIterator, Awaitable, Callable, Union +from unittest.mock import AsyncMock +from uuid import uuid4 + +import aio_pika +import pytest +import pytest_asyncio +from sqlalchemy import create_engine +from sqlalchemy.orm import sessionmaker as sessionmaker_factory +from sqlalchemy.pool import StaticPool + +import acidwatch_api.database as db +from acidwatch_messaging import ( + HEARTBEATS_QUEUE, + RESULTS_QUEUE, + job_queue_name, +) +from acidwatch_messaging import RabbitMQTransport + +try: + from testcontainers.community.rabbitmq import RabbitMqContainer +except ImportError: # pragma: no cover - fallback for older testcontainers + from testcontainers.rabbitmq import RabbitMqContainer + + +TEST_QUEUES = [ + HEARTBEATS_QUEUE, + RESULTS_QUEUE, + job_queue_name("model_a"), + job_queue_name("model_b"), + job_queue_name("model_c"), +] + + +def _docker_available() -> bool: + try: + import docker + + docker.from_env().ping() + return True + except Exception: + return False + + +requires_docker = pytest.mark.skipif( + not _docker_available(), reason="Docker is required for broker integration tests" +) + + +async def wait_until( + predicate: Callable[[], Union[bool, Awaitable[bool]]], + timeout: float = 5.0, + interval: float = 0.1, +) -> bool: + """Poll ``predicate`` (sync or async) until it returns truthy or + ``timeout`` seconds elapse, sleeping ``interval`` seconds between checks. + + Consolidates the ``for _ in range(50): ... await asyncio.sleep(0.1)`` + pattern that was hand-rolled at every eventually-consistent assertion + across the broker integration tests (waiting on queue depth, registry + state, or DB rows to reflect an async listener's work). Returns whether + the predicate became true, so callers can still assert with their own + failure message rather than getting a generic timeout error, e.g.: + + assert await wait_until(lambda: registry.status("model_a") == "warm") + assert registry.status("model_a") == "warm", "" + """ + loop = asyncio.get_event_loop() + deadline = loop.time() + timeout + while True: + result = predicate() + if inspect.isawaitable(result): + result = await result + if result: + return True + if loop.time() >= deadline: + return False + await asyncio.sleep(interval) + + +def mock_transport(transport, *, before_ack=None, ack_side_effect=None): + """Observe message handling while continuing to use the real transport. + + The helper returns ``(mocked_transport, message_calls)``. + + ``mocked_transport`` has the same interface used by listeners: + + * ``publish`` is an ``AsyncMock`` wrapping the real ``transport.publish``. + Publications reach the real broker and can also be inspected through + ``mocked_transport.publish.await_args_list``. + * ``messages`` consumes from the real transport and yields lightweight + wrappers around the real messages. Their ``body`` is unchanged, and + their ``ack`` and ``reject`` methods delegate to the real message. + + ``message_calls`` contains aggregate ``AsyncMock`` spies for ``ack`` and + ``reject``. They are separate from ``mocked_transport`` because those + methods belong to each dynamically yielded message, not to the transport + interface. This lets a test assert that a listener acknowledged two + messages with ``message_calls.ack.await_count == 2`` without retaining + every individual message object. + + ``before_ack`` runs immediately before each acknowledgement. It is used + when a test must inspect application state at the acknowledgement + boundary, such as verifying that the heartbeat registry was updated + before the message was acknowledged. + + ``ack_side_effect`` is assigned to the aggregate ``ack`` mock. Raising + from it prevents delegation to the real message's ``ack`` method, which + simulates a listener crash immediately before acknowledgement and leaves + the broker message available for redelivery. + + All instrumentation is test-only. The wrapped RabbitMQ or Azure Service + Bus implementation is not modified and requires no counters, callbacks, + or other testing methods. + """ + message_calls = SimpleNamespace( + ack=AsyncMock(side_effect=ack_side_effect), + reject=AsyncMock(), + ) + mocked_transport = SimpleNamespace( + publish=AsyncMock(wraps=transport.publish), + ) + + async def messages(queue_name): + async for message in transport.messages(queue_name): + + async def ack(): + if before_ack is not None: + before_ack() + await message_calls.ack() + await message.ack() + + async def reject(): + await message_calls.reject() + await message.reject() + + yield SimpleNamespace( + body=message.body, + ack=ack, + reject=reject, + ) + + mocked_transport.messages = messages + return mocked_transport, message_calls + + +@pytest.fixture(scope="module") +def rabbitmq_container(): + with RabbitMqContainer("rabbitmq:4-management") as container: + yield container + + +@pytest.fixture +def broker_url(rabbitmq_container) -> str: + return ( + f"amqp://{rabbitmq_container.username}:{rabbitmq_container.password}" + f"@{rabbitmq_container.get_container_host_ip()}:" + f"{rabbitmq_container.get_exposed_port(rabbitmq_container.port)}/" + ) + + +@pytest_asyncio.fixture +async def transport(broker_url) -> AsyncIterator[RabbitMQTransport]: + async with RabbitMQTransport(broker_url, TEST_QUEUES) as t: + await _purge_queues(broker_url) + try: + yield t + finally: + await _purge_queues(broker_url) + + +async def _purge_queues(broker_url): + connection = await aio_pika.connect_robust(broker_url) + try: + channel = await connection.channel() + for queue_name in TEST_QUEUES: + queue = await channel.declare_queue(queue_name, passive=True) + await queue.purge() + finally: + await connection.close() + + +@pytest_asyncio.fixture +async def queue_depth(broker_url): + """Test-only broker introspection, deliberately kept out of + ``RabbitMQTransport`` -- see module docstring. Opens its own short-lived + connection per call via a passive queue declare, independent of the + ``transport`` fixture's connection.""" + + async def _get(queue_name: str) -> int: + connection = await aio_pika.connect_robust(broker_url) + try: + channel = await connection.channel() + queue = await channel.declare_queue(queue_name, durable=True, passive=True) + return queue.declaration_result.message_count + finally: + await connection.close() + + return _get + + +@pytest.fixture +def test_sessionmaker(): + engine = create_engine( + "sqlite://", + connect_args={"check_same_thread": False}, + poolclass=StaticPool, + ) + db.Base.metadata.create_all(engine) + return sessionmaker_factory(engine, expire_on_commit=False) + + +def create_simulation_in_db(sessionmaker, model_ids: list[str]) -> db.Simulation: + """Create a ``Simulation`` with a chain of pending ``ModelInput`` rows, + one per model id, mirroring what ``POST /simulations`` persists before + handing jobs off to workers.""" + model_inputs = [] + previous_id = None + for model_id in model_ids: + model_input_id = uuid4() + model_inputs.append( + db.ModelInput( + id=model_input_id, + previous_model_input_id=previous_id, + model_id=model_id, + parameters={}, + ) + ) + previous_id = model_input_id + + simulation = db.Simulation( + owner_id=None, + phases=[{"kind": "co2-rich", "fraction": 1.0, "concentrations": {"H2O": 100}}], + conditions={"temperature": 25.0, "pressure": 10.0}, + model_inputs=model_inputs, + ) + with sessionmaker() as session: + session.add(simulation) + session.commit() + session.refresh(simulation) + for model_input in simulation.model_inputs: + session.refresh(model_input) + return simulation + + +@pytest.fixture +def now() -> datetime: + return datetime.now() diff --git a/backend/tests/broker/integration/test_crash_scenarios.py b/backend/tests/broker/integration/test_crash_scenarios.py new file mode 100644 index 00000000..87f850ec --- /dev/null +++ b/backend/tests/broker/integration/test_crash_scenarios.py @@ -0,0 +1,168 @@ +"""Integration tests for crash-recovery behaviour of the result listener. + +These exercise the guarantee that a crash between persisting a result and +acknowledging the broker message does not lose data and does not corrupt +state on redelivery (the message broker will redeliver un-acked messages). +""" + +from __future__ import annotations + +import asyncio + +import pytest + +from acidwatch_api.broker.listener import result_listener +from acidwatch_messaging import DEAD_LETTER_QUEUE, RESULTS_QUEUE, job_queue_name +from tests.broker.integration.conftest import ( + create_simulation_in_db, + mock_transport, + requires_docker, + wait_until, +) +import acidwatch_api.database as db + +pytestmark = [requires_docker, pytest.mark.asyncio] + + +class SimulatedListenerCrash(RuntimeError): + pass + + +async def _receive_jobs(transport, model_id, count): + jobs = [] + async with asyncio.timeout(5): + async for message in transport.messages(job_queue_name(model_id)): + jobs.append(message.body) + await message.ack() + if len(jobs) == count: + return jobs + raise AssertionError(f"Expected {count} jobs for {model_id}") + + +async def test_listener_crash_before_ack_republishes_next_job_on_restart( + transport, queue_depth, test_sessionmaker +): + """A result-listener crash after publishing B but before acknowledging A + causes A to be redelivered. On restart, A remains stored exactly once and + the listener publishes the same B job again before acknowledging A. + + This test is large, but the main thing that is ensured in the test is that a + message retrieved in the listener is not acknowledged to the message broker + until both persisting result and publishing next in line is complete. A + secondary object is to ensure that doing all of this except for acknowledge + can be done a second time (when listener starts again) without issues. + """ + simulation = create_simulation_in_db(test_sessionmaker, ["model_a", "model_b"]) + first_id, second_id = (mi.id for mi in simulation.model_inputs) + + payload = { + "model_input_id": str(first_id), + "phases": [ + {"kind": "co2-rich", "fraction": 1.0, "concentrations": {"H2O": 50}} + ], + "panels": [], + "error": None, + } + await transport.publish(RESULTS_QUEUE, payload) + + crashing_transport, _ = mock_transport( + transport, + ack_side_effect=SimulatedListenerCrash( + "Listener crashed before acknowledgement" + ), + ) + with pytest.raises(SimulatedListenerCrash): + await asyncio.wait_for( + result_listener(crashing_transport, test_sessionmaker), + timeout=5, + ) + + with test_sessionmaker() as session: + assert ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == first_id) + .count() + == 1 + ) + assert await queue_depth(job_queue_name("model_b")) == 1 + assert await wait_until(lambda: queue_depth(RESULTS_QUEUE)) + + mocked_transport, message_calls = mock_transport(transport) + listener_task = asyncio.create_task( + result_listener(mocked_transport, test_sessionmaker) + ) + try: + assert await wait_until(lambda: message_calls.ack.await_count == 1), ( + "The restarted listener did not acknowledge the redelivered A result" + ) + + jobs = await _receive_jobs(transport, "model_b", count=2) + assert [job["model_input_id"] for job in jobs] == [ + str(second_id), + str(second_id), + ] + assert [job["concentrations"] for job in jobs] == [ + {"H2O": 50}, + {"H2O": 50}, + ] + + with test_sessionmaker() as session: + first_results_count = ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == first_id) + .count() + ) + assert first_results_count == 1 + assert not listener_task.done() + finally: + if not listener_task.done(): + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task + + +async def test_unprocessable_result_message_is_dead_lettered( + transport, queue_depth, test_sessionmaker +): + """A message referencing a non-existent model_input_id must not crash the + listener loop. Rather than looping forever or being silently dropped, the + listener must ``.reject()`` it (a permanent, non-retryable failure), and + RabbitMQ's broker-native dead-lettering (``RESULTS_QUEUE`` declared with + a dead-letter-exchange argument) routes it to ``DEAD_LETTER_QUEUE`` -- + the listener itself never publishes to the dead-letter queue.""" + unknown_id = "00000000-0000-0000-0000-000000000000" + await transport.publish( + RESULTS_QUEUE, + { + "model_input_id": unknown_id, + "phases": [], + "panels": [], + "error": None, + }, + ) + + mocked_transport, message_calls = mock_transport(transport) + listener_task = asyncio.create_task( + result_listener(mocked_transport, test_sessionmaker) + ) + try: + assert await wait_until(lambda: queue_depth(DEAD_LETTER_QUEUE)), ( + "Bad message was not dead-lettered" + ) + + message_calls.reject.assert_awaited_once() + assert all( + call.args[0] != DEAD_LETTER_QUEUE + for call in mocked_transport.publish.await_args_list + ) + assert not listener_task.done(), "Listener crashed on unprocessable message" + assert await queue_depth(RESULTS_QUEUE) == 0, ( + "Bad message must not loop forever on the main queue" + ) + assert await queue_depth(DEAD_LETTER_QUEUE) == 1, ( + "Bad message must be routed to the dead-letter queue" + ) + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task diff --git a/backend/tests/broker/integration/test_heartbeat_flow.py b/backend/tests/broker/integration/test_heartbeat_flow.py new file mode 100644 index 00000000..185474fb --- /dev/null +++ b/backend/tests/broker/integration/test_heartbeat_flow.py @@ -0,0 +1,113 @@ +"""Integration tests for the heartbeat flow: worker -> broker -> listener -> +in-memory registry -> ``GET /models/status``. + +See ``tests/broker/integration/conftest.py`` for the fixtures and the module +docstring there for the interfaces this exercises. +""" + +from __future__ import annotations + +import asyncio +from datetime import timedelta + +import pytest + +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.broker.listener import heartbeat_listener +from acidwatch_messaging import HEARTBEATS_QUEUE +from tests.broker.integration.conftest import ( + mock_transport, + requires_docker, + wait_until, +) + +pytestmark = [requires_docker, pytest.mark.asyncio] + + +async def _publish_heartbeat(transport, model_id, instance_id, timestamp, job_id=None): + await transport.publish( + HEARTBEATS_QUEUE, + { + "model_id": model_id, + "instance_id": instance_id, + "timestamp": timestamp.isoformat(), + "job_id": job_id, + }, + ) + + +async def test_heartbeat_listener_drains_pre_queued_backlog(transport, now): + """Messages queued before the listener starts must all be consumed, and + processed in order: the registry must end up reflecting the *later* of + the two backlogged timestamps, not just "some" heartbeat having arrived. + """ + earlier = now + later = now + timedelta(seconds=90) + await _publish_heartbeat(transport, "model_a", "inst-1", earlier) + await _publish_heartbeat(transport, "model_a", "inst-1", later) + + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + listener_task = asyncio.create_task(heartbeat_listener(transport, registry)) + + try: + assert await wait_until( + lambda: ( + registry.status("model_a", now=later + timedelta(seconds=1)) == "warm" + ) + ), "The listener did not apply the later heartbeat from the queued backlog" + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task + + +async def test_heartbeat_listener_acknowledges_messages(transport, now): + """Once processed, heartbeat messages should be ack'd and not remain on + the queue; the registry must also reflect the update.""" + await _publish_heartbeat(transport, "model_a", "inst-1", now) + + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + statuses_at_ack = [] + mocked_transport, message_calls = mock_transport( + transport, + before_ack=lambda: statuses_at_ack.append(registry.status("model_a", now=now)), + ) + listener_task = asyncio.create_task(heartbeat_listener(mocked_transport, registry)) + + try: + assert await wait_until(lambda: registry.status("model_a", now=now) == "warm") + assert await wait_until(lambda: message_calls.ack.await_count == 1) + assert statuses_at_ack == ["warm"] + finally: + if not listener_task.done(): + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task + + +async def test_model_transitions_to_cold_when_heartbeats_stop(transport, now): + """Core flow-diagram scenario: worker stops publishing heartbeats (crash + or shutdown), and after the timeout window the API reports the model cold. + + Uses a short custom timeout and advances the queried time rather than + sleeping in real time. + """ + short_timeout = timedelta(seconds=2) + registry = HeartbeatRegistry(timeout=short_timeout) + listener_task = asyncio.create_task(heartbeat_listener(transport, registry)) + + try: + await _publish_heartbeat(transport, "model_a", "inst-1", now) + + assert await wait_until(lambda: registry.status("model_a", now=now) == "warm") + + assert ( + registry.status( + "model_a", now=now + short_timeout + timedelta(microseconds=1) + ) + == "cold" + ), "Model should be cold after no heartbeat for longer than the timeout" + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task diff --git a/backend/tests/broker/integration/test_idempotency.py b/backend/tests/broker/integration/test_idempotency.py new file mode 100644 index 00000000..3d4c1b8a --- /dev/null +++ b/backend/tests/broker/integration/test_idempotency.py @@ -0,0 +1,107 @@ +"""Integration tests for idempotency guarantees across the broker-driven +pipeline: duplicate messages (redelivered or accidentally published twice) +must never corrupt state or duplicate side effects. +""" + +from __future__ import annotations + +import asyncio + +import pytest + +from acidwatch_api.broker.listener import result_listener +from acidwatch_messaging import RESULTS_QUEUE, job_queue_name +from tests.broker.integration.conftest import ( + create_simulation_in_db, + mock_transport, + requires_docker, + wait_until, +) +import acidwatch_api.database as db + +pytestmark = [requires_docker, pytest.mark.asyncio] + + +async def test_duplicate_result_message_is_ignored(transport, test_sessionmaker): + """Publishes a result, waits for it to be persisted, then publishes a + second, distinguishable result for the same model_input_id (simulating a + duplicate/redelivered message, or a duplicate job dispatch that produced + real output). The listener must survive the resulting IntegrityError + without crashing, and the row on disk must still match the *first* + result -- using different payloads (rather than an identical repeat) + means a bug that let the second result silently overwrite the first + would actually be caught.""" + simulation = create_simulation_in_db( + test_sessionmaker, + ["model_a", "model_b"], + ) + first_input = next( + model_input + for model_input in simulation.model_inputs + if model_input.previous_model_input_id is None + ) + model_input_id = first_input.id + + first_payload = { + "model_input_id": str(model_input_id), + "phases": [ + {"kind": "co2-rich", "fraction": 1.0, "concentrations": {"H2O": 50}} + ], + "panels": [], + "error": None, + } + second_payload = { + "model_input_id": str(model_input_id), + "phases": [ + {"kind": "co2-rich", "fraction": 1.0, "concentrations": {"H2O": 99}} + ], + "panels": [], + "error": None, + } + + def _fetch_result(): + with test_sessionmaker() as session: + return ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == model_input_id) + .one_or_none() + ) + + mocked_transport, message_calls = mock_transport(transport) + listener_task = asyncio.create_task( + result_listener(mocked_transport, test_sessionmaker) + ) + try: + await transport.publish(RESULTS_QUEUE, first_payload) + assert await wait_until(lambda: _fetch_result() is not None), ( + "First result was never persisted" + ) + + await transport.publish(RESULTS_QUEUE, second_payload) + assert await wait_until(lambda: message_calls.ack.await_count == 2), ( + "The listener did not acknowledge both result messages" + ) + + assert not listener_task.done(), ( + "Listener must survive the second result's IntegrityError, not crash on it" + ) + + result = _fetch_result() + assert result.phases[0]["concentrations"] == {"H2O": 50}, ( + "The first result to land must win -- the second, conflicting " + "result must be discarded, not overwrite it" + ) + + dispatched_concentrations = [] + async with asyncio.timeout(5): + async for message in transport.messages(job_queue_name("model_b")): + dispatched_concentrations.append(message.body["concentrations"]) + await message.ack() + if len(dispatched_concentrations) == 2: + break + assert dispatched_concentrations == [{"H2O": 50}, {"H2O": 50}] + finally: + if not listener_task.done(): + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task diff --git a/backend/tests/broker/integration/test_job_status.py b/backend/tests/broker/integration/test_job_status.py new file mode 100644 index 00000000..6d364d4d --- /dev/null +++ b/backend/tests/broker/integration/test_job_status.py @@ -0,0 +1,76 @@ +"""Integration tests for reporting job-in-progress status via the heartbeat +payload, per the issue's proposal to avoid peeking at queue contents: +workers include the ``job_id`` they're currently processing in their regular +heartbeat message. +""" + +from __future__ import annotations + +import asyncio +from datetime import timedelta + +import pytest + +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.broker.listener import heartbeat_listener +from acidwatch_messaging import HEARTBEATS_QUEUE +from tests.broker.integration.conftest import requires_docker, wait_until + +pytestmark = [requires_docker, pytest.mark.asyncio] + + +async def _publish_heartbeat(transport, model_id, instance_id, timestamp, job_id): + await transport.publish( + HEARTBEATS_QUEUE, + { + "model_id": model_id, + "instance_id": instance_id, + "timestamp": timestamp.isoformat(), + "job_id": job_id, + }, + ) + + +async def test_job_status_is_processing_while_worker_reports_it(transport, now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + listener_task = asyncio.create_task(heartbeat_listener(transport, registry)) + + try: + await _publish_heartbeat(transport, "model_a", "inst-1", now, "job-123") + + assert await wait_until( + lambda: registry.job_status("job-123", now=now) == "processing" + ) + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task + + +async def test_job_status_moves_to_unknown_once_worker_reports_a_different_job( + transport, now +): + """When a worker finishes a job and picks up the next one, its next + heartbeat references the new job id; the old job must no longer be + reported as processing.""" + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + listener_task = asyncio.create_task(heartbeat_listener(transport, registry)) + + try: + await _publish_heartbeat(transport, "model_a", "inst-1", now, "job-123") + + assert await wait_until( + lambda: registry.job_status("job-123", now=now) == "processing" + ) + + later = now + timedelta(seconds=5) + await _publish_heartbeat(transport, "model_a", "inst-1", later, "job-456") + + assert await wait_until( + lambda: registry.job_status("job-456", now=later) == "processing" + ) + assert registry.job_status("job-123", now=later) == "unknown" + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task diff --git a/backend/tests/broker/integration/test_pipeline_execution.py b/backend/tests/broker/integration/test_pipeline_execution.py new file mode 100644 index 00000000..7706bf5a --- /dev/null +++ b/backend/tests/broker/integration/test_pipeline_execution.py @@ -0,0 +1,233 @@ +"""Integration tests for the happy-path pipeline execution: a job is +published to a model's queue, a (simulated) worker consumes it and publishes +a result, and the result listener persists it to the database -- for single +and chained models. + +See ``tests/broker/integration/conftest.py`` for fixtures. +""" + +from __future__ import annotations + +import asyncio + +import pytest +from fastapi.testclient import TestClient + +from acidwatch_api.app import fastapi_app +from acidwatch_api.broker.listener import result_listener +from acidwatch_messaging import RESULTS_QUEUE, job_queue_name +from acidwatch_api.settings import SETTINGS +from tests.broker.integration.conftest import ( + create_simulation_in_db, + mock_transport, + requires_docker, + wait_until, +) +import acidwatch_api.database as db +from acidwatch_api.routes.models import build_simulation_result + +pytestmark = [requires_docker, pytest.mark.asyncio] + + +def _fetch_result(test_sessionmaker, model_input_id): + with test_sessionmaker() as session: + return ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == model_input_id) + .one_or_none() + ) + + +async def _await_result(test_sessionmaker, model_input_id, timeout=5.0): + found = await wait_until( + lambda: _fetch_result(test_sessionmaker, model_input_id) is not None, + timeout=timeout, + ) + if not found: + raise AssertionError(f"No result persisted for model_input {model_input_id}") + return _fetch_result(test_sessionmaker, model_input_id) + + +async def _mock_worker_once(transport, model_id, handle): + async with asyncio.timeout(5): + async for message in transport.messages(job_queue_name(model_id)): + job = message.body + await transport.publish(RESULTS_QUEUE, handle(job)) + await message.ack() + return job + raise AssertionError(f"No job received for {model_id}") + + +def _result_payload(job, concentrations=None, error=None): + phases = [] + if concentrations is not None: + phases = [ + { + "kind": "co2-rich", + "fraction": 1.0, + "concentrations": concentrations, + } + ] + return { + "model_input_id": job["model_input_id"], + "phases": phases, + "panels": [], + "error": error, + } + + +async def test_three_models_run_in_chain(transport, test_sessionmaker): + simulation = create_simulation_in_db( + test_sessionmaker, ["model_a", "model_b", "model_c"] + ) + first_id, second_id, third_id = (mi.id for mi in simulation.model_inputs) + + listener_task = asyncio.create_task(result_listener(transport, test_sessionmaker)) + try: + await transport.publish( + job_queue_name("model_a"), + { + "model_input_id": str(first_id), + "model_id": "model_a", + "concentrations": {"H2O": 100}, + }, + ) + + def handle_a(job): + return _result_payload(job, {"H2O": 50}) + + def handle_b(job): + assert job["concentrations"] == {"H2O": 50} + return _result_payload(job, {"H2O": 25}) + + def handle_c(job): + assert job["concentrations"] == {"H2O": 25} + return _result_payload(job, {"H2O": 12.5}) + + jobs = await asyncio.gather( + _mock_worker_once(transport, "model_a", handle_a), + _mock_worker_once(transport, "model_b", handle_b), + _mock_worker_once(transport, "model_c", handle_c), + ) + + assert [job["model_input_id"] for job in jobs] == [ + str(first_id), + str(second_id), + str(third_id), + ] + await asyncio.gather( + _await_result(test_sessionmaker, first_id), + _await_result(test_sessionmaker, second_id), + _await_result(test_sessionmaker, third_id), + ) + with test_sessionmaker() as session: + result = build_simulation_result(session, simulation.id) + + assert result.status == "done" + assert [ + model_result.phases[0].concentrations for model_result in result.results + ] == [{"H2O": 50}, {"H2O": 25}, {"H2O": 12.5}] + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task + + +async def test_model_error_stops_chain_and_preserves_partial_results( + transport, queue_depth, test_sessionmaker +): + simulation = create_simulation_in_db( + test_sessionmaker, ["model_a", "model_b", "model_c"] + ) + first_id, second_id, _ = (mi.id for mi in simulation.model_inputs) + + mocked_transport, message_calls = mock_transport(transport) + listener_task = asyncio.create_task( + result_listener(mocked_transport, test_sessionmaker) + ) + try: + await transport.publish( + job_queue_name("model_a"), + { + "model_input_id": str(first_id), + "model_id": "model_a", + "concentrations": {"H2O": 100}, + }, + ) + + def handle_a(job): + return _result_payload(job, {"H2O": 50}) + + def handle_b(job): + return _result_payload(job, error="RuntimeError: intentional failure") + + await _mock_worker_once(transport, "model_a", handle_a) + await _mock_worker_once(transport, "model_b", handle_b) + await _await_result(test_sessionmaker, second_id) + assert await wait_until(lambda: message_calls.ack.await_count == 2) + + assert await queue_depth(job_queue_name("model_c")) == 0 + + with test_sessionmaker() as session: + result = build_simulation_result(session, simulation.id) + + assert result.status == "error" + assert result.error == "RuntimeError: intentional failure" + assert len(result.results) == 1 + assert result.results[0].phases[0].concentrations == {"H2O": 50} + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task + + +async def test_pipeline_completes_while_api_restarts(transport, monkeypatch, tmp_path): + database_path = tmp_path / "api-restart.sqlite" + monkeypatch.setattr( + SETTINGS, + "acidwatch_database", + f"sqlite:///{database_path}", + ) + + with TestClient(fastapi_app) as first_api: + sessionmaker = first_api.app_state["session"] + simulation = create_simulation_in_db(sessionmaker, ["model_a", "model_b"]) + first_id, second_id = (mi.id for mi in simulation.model_inputs) + await transport.publish( + job_queue_name("model_a"), + { + "model_input_id": str(first_id), + "model_id": "model_a", + "concentrations": {"H2O": 100}, + }, + ) + + listener_task = asyncio.create_task(result_listener(transport, sessionmaker)) + try: + + def handle_a(job): + return _result_payload(job, {"H2O": 50}) + + def handle_b(job): + assert job["concentrations"] == {"H2O": 50} + return _result_payload(job, {"H2O": 25}) + + await asyncio.gather( + _mock_worker_once(transport, "model_a", handle_a), + _mock_worker_once(transport, "model_b", handle_b), + ) + await _await_result(sessionmaker, second_id) + + with TestClient(fastapi_app) as restarted_api: + response = restarted_api.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + + assert response.json()["status"] == "done" + assert [ + result["phases"][0]["concentrations"] + for result in response.json()["results"] + ] == [{"H2O": 50}, {"H2O": 25}] + finally: + listener_task.cancel() + with pytest.raises(asyncio.CancelledError): + await listener_task diff --git a/backend/tests/broker/unit/test_contracts.py b/backend/tests/broker/unit/test_contracts.py new file mode 100644 index 00000000..62c76d37 --- /dev/null +++ b/backend/tests/broker/unit/test_contracts.py @@ -0,0 +1,52 @@ +from datetime import datetime +from uuid import uuid4 + +import pytest +from pydantic import ValidationError + +from acidwatch_messaging import AdapterJob, AdapterResult, Heartbeat +from acidwatch_models.datamodel import Conditions, Phase + + +def test_broker_contracts_round_trip_as_json(): + model_input_id = uuid4() + job = AdapterJob( + model_input_id=model_input_id, + model_id="example", + concentrations={"H2O": 1}, + parameters={}, + conditions=Conditions(), + ) + result = AdapterResult( + model_input_id=model_input_id, + phases=[ + Phase( + kind="co2-rich", + fraction=1, + concentrations={"H2O": 0.5}, + ) + ], + ) + heartbeat = Heartbeat( + model_id="example", + instance_id="worker-1", + timestamp=datetime.now(), + job_id=str(model_input_id), + ) + + assert AdapterJob.model_validate_json(job.model_dump_json()) == job + assert AdapterResult.model_validate_json(result.model_dump_json()) == result + assert Heartbeat.model_validate_json(heartbeat.model_dump_json()) == heartbeat + + +def test_broker_contracts_reject_unknown_fields(): + with pytest.raises(ValidationError): + AdapterResult.model_validate( + { + "model_input_id": str(uuid4()), + "phases": [], + "panels": [], + "error": None, + "unexpected": True, + } + ) diff --git a/backend/tests/broker/unit/test_grid_dispatch.py b/backend/tests/broker/unit/test_grid_dispatch.py new file mode 100644 index 00000000..0093d879 --- /dev/null +++ b/backend/tests/broker/unit/test_grid_dispatch.py @@ -0,0 +1,90 @@ +from uuid import UUID + +from sqlalchemy import func, select + +import acidwatch_api.database as db +from acidwatch_api.routes.models import get_transport +from acidwatch_messaging import AdapterJob, job_queue_name +from acidwatch_models import BaseAdapter, get_adapters + + +class ModelA(BaseAdapter): + model_id = "model_a" + display_name = "Model A" + description = "" + category = "ChemicalEquilibrium" + valid_substances = ["H2O"] + + +class ModelB(BaseAdapter): + model_id = "model_b" + display_name = "Model B" + description = "" + category = "PhaseEquilibrium" + valid_substances = ["H2O"] + + +class RecordingTransport: + def __init__(self, sessionmaker): + self._sessionmaker = sessionmaker + self.published = [] + self.persisted_counts = [] + + async def publish(self, queue_name, payload): + with self._sessionmaker() as session: + counts = tuple( + session.scalar(select(func.count()).select_from(table)) + for table in (db.GridSimulation, db.Simulation, db.ModelInput) + ) + self.persisted_counts.append(counts) + self.published.append((queue_name, payload)) + + +def test_post_grid_persists_every_chain_before_publishing_first_jobs( + client, sql_session, monkeypatch +): + transport = RecordingTransport(sql_session) + monkeypatch.setitem( + client.app.dependency_overrides, + get_adapters, + lambda: {"model_a": ModelA, "model_b": ModelB}, + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_transport, + lambda: transport, + ) + + response = client.post( + "/grid-simulations", + json={ + "axes": [{"substance": "H2O", "range": {"min": 10, "max": 20, "step": 10}}], + "concentrations": {}, + "models": [ + {"modelId": "model_a", "parameters": {}}, + {"modelId": "model_b", "parameters": {}}, + ], + }, + ) + response.raise_for_status() + grid_id = UUID(response.json()) + + with sql_session() as session: + grid = session.get_one(db.GridSimulation, grid_id) + simulations = [ + session.get_one(db.Simulation, UUID(simulation_id)) + for simulation_id in grid.simulation_ids + ] + chain_lengths = [len(simulation.model_inputs) for simulation in simulations] + + assert len(simulations) == 2 + assert chain_lengths == [2, 2] + assert transport.persisted_counts == [(1, 2, 4), (1, 2, 4)] + assert [queue_name for queue_name, _ in transport.published] == [ + job_queue_name("model_a"), + job_queue_name("model_a"), + ] + assert all( + isinstance(job, AdapterJob) and job.model_id == "model_a" + for _, job in transport.published + ) diff --git a/backend/tests/broker/unit/test_heartbeat_registry.py b/backend/tests/broker/unit/test_heartbeat_registry.py new file mode 100644 index 00000000..3599a86e --- /dev/null +++ b/backend/tests/broker/unit/test_heartbeat_registry.py @@ -0,0 +1,136 @@ +"""Unit tests for the in-memory heartbeat registry. + +Design under test (not yet implemented): + + acidwatch_api.broker.heartbeat.HeartbeatRegistry + +The registry is a simple in-memory store, updated by the heartbeat listener +every time a worker publishes a heartbeat, and read by the +``GET /models/status`` endpoint. A model is "warm" if a heartbeat was +received within ``timeout`` seconds of "now", otherwise "cold". A model that +has never sent a heartbeat is also "cold". + +The registry additionally tracks the ``job_id`` a worker reports itself as +currently processing (piggy-backed on the heartbeat payload), so job status +can be derived from the same mechanism instead of peeking at queues. +""" + +from datetime import datetime, timedelta + +import pytest + +from acidwatch_api.broker.heartbeat import HeartbeatRegistry + + +@pytest.fixture +def now() -> datetime: + return datetime(2026, 1, 1, 12, 0, 0) + + +def test_unknown_model_is_cold(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + assert registry.status("model_a", now=now) == "cold" + + +def test_model_is_warm_immediately_after_heartbeat(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now) + assert registry.status("model_a", now=now) == "warm" + + +@pytest.mark.parametrize( + "elapsed_seconds, expected_status", + [(59, "warm"), (60, "cold"), (61, "cold")], +) +def test_timeout_boundary(now, elapsed_seconds, expected_status): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now) + assert ( + registry.status("model_a", now=now + timedelta(seconds=elapsed_seconds)) + == expected_status + ) + + +def test_later_heartbeat_overwrites_earlier_one(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now) + registry.update( + "model_a", instance_id="inst-1", timestamp=now + timedelta(seconds=30) + ) + assert registry.status("model_a", now=now + timedelta(seconds=61)) == "warm" + + +def test_stale_heartbeat_does_not_revive_a_cold_model(now): + """An out-of-order/delayed heartbeat older than the current record must + not move the last-seen timestamp backwards.""" + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now) + registry.update( + "model_a", instance_id="inst-1", timestamp=now - timedelta(seconds=30) + ) + assert registry.status("model_a", now=now + timedelta(seconds=61)) == "cold" + + +def test_all_statuses_returns_every_known_model(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now) + registry.update( + "model_b", instance_id="inst-2", timestamp=now - timedelta(seconds=120) + ) + + assert registry.all_statuses(now=now) == {"model_a": "warm", "model_b": "cold"} + + +def test_multiple_instances_of_the_same_model_keep_it_warm_if_any_is_alive(now): + """If a model is scaled to N replicas, only one heartbeat needs to be + recent for the model as a whole to be reported warm.""" + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update( + "model_a", instance_id="inst-1", timestamp=now - timedelta(seconds=120) + ) + registry.update("model_a", instance_id="inst-2", timestamp=now) + + assert registry.status("model_a", now=now) == "warm" + + +def test_job_status_is_unknown_when_job_id_never_reported(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + assert registry.job_status("job-123", now=now) == "unknown" + + +def test_job_status_is_processing_while_reporting_worker_is_warm(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now, job_id="job-123") + assert registry.job_status("job-123", now=now) == "processing" + + +def test_job_status_becomes_unknown_once_worker_stops_reporting_it(now): + """Once a worker's heartbeat no longer references the job (it moved on, + or the job finished/crashed), the job is no longer "processing".""" + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now, job_id="job-123") + registry.update( + "model_a", + instance_id="inst-1", + timestamp=now + timedelta(seconds=30), + job_id=None, + ) + + assert registry.job_status("job-123", now=now + timedelta(seconds=30)) == "unknown" + + +def test_job_status_becomes_unknown_once_reporting_worker_goes_cold(now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="inst-1", timestamp=now, job_id="job-123") + + assert registry.job_status("job-123", now=now + timedelta(seconds=61)) == "unknown" + + +def test_default_timeout_matches_documented_60_seconds(now): + """The heartbeat architecture proposal uses a 60s warm/cold cutoff with + workers publishing every 30s; this should be the registry's default so + callers don't need to know the magic number.""" + registry = HeartbeatRegistry() + registry.update("model_a", instance_id="inst-1", timestamp=now) + assert registry.status("model_a", now=now + timedelta(seconds=59)) == "warm" + assert registry.status("model_a", now=now + timedelta(seconds=61)) == "cold" diff --git a/backend/tests/broker/unit/test_models_status_endpoint.py b/backend/tests/broker/unit/test_models_status_endpoint.py new file mode 100644 index 00000000..e381361e --- /dev/null +++ b/backend/tests/broker/unit/test_models_status_endpoint.py @@ -0,0 +1,91 @@ +from datetime import datetime, timedelta + +import pytest + +import acidwatch_api.routes.models as models_route +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.routes.models import get_heartbeat_registry +from acidwatch_models import get_adapters + + +@pytest.fixture +def frozen_now() -> datetime: + return datetime(2026, 1, 1, 12, 0) + + +def override_status_dependencies(client, monkeypatch, registry, adapters): + monkeypatch.setitem( + client.app.dependency_overrides, + get_heartbeat_registry, + lambda: registry, + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_adapters, + lambda: adapters, + ) + + +def test_models_status_reports_warm_and_cold_models(client, monkeypatch, frozen_now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update("model_a", instance_id="worker-a", timestamp=frozen_now) + registry.update( + "model_b", + instance_id="worker-b", + timestamp=frozen_now - timedelta(minutes=5), + ) + override_status_dependencies( + client, + monkeypatch, + registry, + {"model_a": object, "model_b": object}, + ) + monkeypatch.setattr(models_route, "_now", lambda: frozen_now) + + response = client.get("/models/status") + response.raise_for_status() + + assert response.json() == { + "model_a": {"status": "warm"}, + "model_b": {"status": "cold"}, + } + + +def test_models_status_does_not_expose_active_job_id(client, monkeypatch, frozen_now): + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update( + "model_a", + instance_id="worker-a", + timestamp=frozen_now, + job_id="job-123", + ) + override_status_dependencies( + client, + monkeypatch, + registry, + {"model_a": object}, + ) + monkeypatch.setattr(models_route, "_now", lambda: frozen_now) + + response = client.get("/models/status") + response.raise_for_status() + + assert response.json() == {"model_a": {"status": "warm"}} + + +def test_models_status_is_cold_before_first_heartbeat(client, monkeypatch, frozen_now): + override_status_dependencies( + client, + monkeypatch, + HeartbeatRegistry(timeout=timedelta(seconds=60)), + {"model_a": object, "model_b": object}, + ) + monkeypatch.setattr(models_route, "_now", lambda: frozen_now) + + response = client.get("/models/status") + response.raise_for_status() + + assert response.json() == { + "model_a": {"status": "cold"}, + "model_b": {"status": "cold"}, + } diff --git a/backend/tests/broker/unit/test_processing_status.py b/backend/tests/broker/unit/test_processing_status.py new file mode 100644 index 00000000..36acd1a8 --- /dev/null +++ b/backend/tests/broker/unit/test_processing_status.py @@ -0,0 +1,44 @@ +from datetime import datetime, timedelta + +import acidwatch_api.database as db +import acidwatch_api.routes.models as models_route +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.routes.models import get_heartbeat_registry + + +def test_active_model_input_is_reported_as_processing(client, sql_session, monkeypatch): + now = datetime.now() + simulation = db.Simulation( + owner_id=None, + phases=[ + { + "kind": "co2-rich", + "fraction": 1.0, + "concentrations": {"H2O": 2.0}, + } + ], + model_inputs=[db.ModelInput(model_id="slow_model", parameters={})], + ) + with sql_session() as session: + session.add(simulation) + session.commit() + model_input_id = simulation.model_inputs[0].id + + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update( + "slow_model", + instance_id="worker-1", + timestamp=now, + job_id=str(model_input_id), + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_heartbeat_registry, + lambda: registry, + ) + monkeypatch.setattr(models_route, "_now", lambda: now) + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + + assert response.json()["status"] == "processing" diff --git a/backend/tests/broker/unit/test_simulation_dispatch.py b/backend/tests/broker/unit/test_simulation_dispatch.py new file mode 100644 index 00000000..a0ebe116 --- /dev/null +++ b/backend/tests/broker/unit/test_simulation_dispatch.py @@ -0,0 +1,91 @@ +from uuid import UUID + +from acidwatch_messaging import AdapterJob, job_queue_name +import acidwatch_models.base as base +from acidwatch_api.routes.models import get_adapters, get_transport +import acidwatch_api.database as db + + +class ModelA(base.BaseAdapter): + model_id = "model_a" + display_name = "Model A" + description = "" + category = "ChemicalEquilibrium" + valid_substances = ["H2O"] + + +class ModelB(base.BaseAdapter): + model_id = "model_b" + display_name = "Model B" + description = "" + category = "ChemicalEquilibrium" + valid_substances = ["H2O"] + + +class RecordingTransport: + def __init__(self, sessionmaker): + self._sessionmaker = sessionmaker + self.published = [] + self.model_input_was_committed = False + + async def publish(self, queue_name, payload): + assert isinstance(payload, AdapterJob) + with self._sessionmaker() as session: + self.model_input_was_committed = ( + session.get(db.ModelInput, payload.model_input_id) is not None + ) + self.published.append((queue_name, payload)) + + +def test_post_simulation_persists_chain_and_publishes_first_job( + client, sql_session, monkeypatch +): + transport = RecordingTransport(sql_session) + monkeypatch.setitem( + client.app.dependency_overrides, + get_adapters, + lambda: {"model_a": ModelA, "model_b": ModelB}, + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_transport, + lambda: transport, + ) + + response = client.post( + "/simulations", + json={ + "concentrations": {"H2O": 100}, + "models": [ + {"modelId": "model_a", "parameters": {}}, + {"modelId": "model_b", "parameters": {}}, + ], + }, + ) + response.raise_for_status() + simulation_id = UUID(response.json()) + + with sql_session() as session: + simulation = session.get(db.Simulation, simulation_id) + model_inputs = simulation.model_inputs + + assert len(model_inputs) == 2 + first = next( + model_input + for model_input in model_inputs + if model_input.previous_model_input_id is None + ) + second = next( + model_input + for model_input in model_inputs + if model_input.previous_model_input_id == first.id + ) + assert (first.model_id, second.model_id) == ("model_a", "model_b") + + assert len(transport.published) == 1 + assert transport.model_input_was_committed + queue_name, job = transport.published[0] + assert queue_name == job_queue_name("model_a") + assert job.model_input_id == first.id + assert job.model_id == "model_a" + assert job.concentrations == {"H2O": 100} diff --git a/backend/tests/broker/unit/test_timeout_detection.py b/backend/tests/broker/unit/test_timeout_detection.py new file mode 100644 index 00000000..88b1dbdf --- /dev/null +++ b/backend/tests/broker/unit/test_timeout_detection.py @@ -0,0 +1,262 @@ +from __future__ import annotations + +from datetime import datetime, timedelta +from uuid import uuid4 + +import pytest + +import acidwatch_api.database as db +import acidwatch_api.routes.models as models_route +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.routes.models import get_heartbeat_registry +from acidwatch_api.settings import SETTINGS + + +def _make_phases(concentrations: dict[str, int | float]) -> list[dict]: + return [{"kind": "co2-rich", "fraction": 1.0, "concentrations": concentrations}] + + +def _create_pending_simulation(sql_session, age: timedelta) -> db.Simulation: + simulation = db.Simulation( + owner_id=None, + phases=_make_phases({"H2O": 2.0}), + model_inputs=[ + db.ModelInput( + model_id="slow_model", + parameters={}, + created_at=datetime.now() - age, + ), + ], + ) + with sql_session() as session: + session.add(simulation) + session.commit() + session.refresh(simulation) + for mi in simulation.model_inputs: + session.refresh(mi) + + return simulation + + +@pytest.fixture(autouse=True) +def _short_timeout(monkeypatch): + monkeypatch.setattr(SETTINGS, "model_input_timeout_minutes", 60) + + +def test_pending_result_within_timeout_stays_pending(client, sql_session): + simulation = _create_pending_simulation(sql_session, age=timedelta(minutes=10)) + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + + assert response.json()["status"] == "pending" + + +def test_active_model_input_is_processing_and_does_not_time_out( + client, sql_session, monkeypatch +): + now = datetime.now() + simulation = _create_pending_simulation(sql_session, age=timedelta(minutes=120)) + model_input_id = simulation.model_inputs[0].id + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update( + "slow_model", + instance_id="worker-1", + timestamp=now, + job_id=str(model_input_id), + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_heartbeat_registry, + lambda: registry, + ) + monkeypatch.setattr(models_route, "_now", lambda: now) + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + + assert response.json()["status"] == "processing" + with sql_session() as session: + assert ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == model_input_id) + .one_or_none() + is None + ) + + +def test_active_first_model_does_not_time_out_undispatched_second_model( + client, sql_session, monkeypatch +): + now = datetime.now() + first_input_id = uuid4() + simulation = db.Simulation( + owner_id=None, + phases=_make_phases({"H2O": 2.0}), + model_inputs=[ + db.ModelInput( + id=first_input_id, + model_id="slow_model", + parameters={}, + created_at=now - timedelta(minutes=120), + ), + db.ModelInput( + previous_model_input_id=first_input_id, + model_id="next_model", + parameters={}, + created_at=now - timedelta(minutes=120), + ), + ], + ) + with sql_session() as session: + session.add(simulation) + session.commit() + + registry = HeartbeatRegistry(timeout=timedelta(seconds=60)) + registry.update( + "slow_model", + instance_id="worker-1", + timestamp=now, + job_id=str(first_input_id), + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_heartbeat_registry, + lambda: registry, + ) + monkeypatch.setattr(models_route, "_now", lambda: now) + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + + assert response.json()["status"] == "processing" + with sql_session() as session: + assert session.query(db.ModelResult).count() == 0 + + +def test_pending_result_past_timeout_is_marked_as_error(client, sql_session): + simulation = _create_pending_simulation(sql_session, age=timedelta(minutes=120)) + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + body = response.json() + + assert body["status"] == "error" + assert "timed out" in body["error"].lower() + + +def test_timeout_marking_persists_a_model_result_row(client, sql_session): + simulation = _create_pending_simulation(sql_session, age=timedelta(minutes=120)) + + client.get(f"/simulations/{simulation.id}/result").raise_for_status() + + with sql_session() as session: + result = ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == simulation.model_inputs[0].id) + .one_or_none() + ) + assert result is not None + assert result.error is not None + assert "timed out" in result.error.lower() + + +def test_timeout_detection_is_idempotent(client, sql_session): + simulation = _create_pending_simulation(sql_session, age=timedelta(minutes=120)) + + first = client.get(f"/simulations/{simulation.id}/result") + first.raise_for_status() + + second = client.get(f"/simulations/{simulation.id}/result") + second.raise_for_status() + + assert first.json() == second.json() + + with sql_session() as session: + count = ( + session.query(db.ModelResult) + .filter(db.ModelResult.model_input_id == simulation.model_inputs[0].id) + .count() + ) + assert count == 1 + + +def test_second_model_in_chain_can_time_out_after_first_completes(client, sql_session): + first_input_id = uuid4() + second_input_id = uuid4() + simulation = db.Simulation( + owner_id=None, + phases=_make_phases({"H2O": 2.0}), + model_inputs=[ + db.ModelInput( + id=first_input_id, + model_id="fast_model", + parameters={}, + created_at=datetime.now() - timedelta(minutes=125), + result=db.ModelResult( + phases=_make_phases({"H2O": 1.0}), + panels=[], + error=None, + created_at=datetime.now() - timedelta(minutes=120), + ), + ), + db.ModelInput( + id=second_input_id, + previous_model_input_id=first_input_id, + model_id="slow_model", + parameters={}, + created_at=datetime.now() - timedelta(minutes=120), + ), + ], + ) + with sql_session() as session: + session.add(simulation) + session.commit() + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + body = response.json() + + assert body["status"] == "error" + assert "timed out" in body["error"].lower() + assert body["results"] == [{"phases": _make_phases({"H2O": 1.0}), "panels": []}], ( + "The already-completed fast_model result must be preserved in the " + "response even though a later model in the chain timed out" + ) + + +def test_second_model_timeout_starts_when_first_result_is_persisted( + client, sql_session +): + first_input_id = uuid4() + simulation = db.Simulation( + owner_id=None, + phases=_make_phases({"H2O": 2.0}), + model_inputs=[ + db.ModelInput( + id=first_input_id, + model_id="slow_model", + parameters={}, + created_at=datetime.now() - timedelta(minutes=120), + result=db.ModelResult( + phases=_make_phases({"H2O": 1.0}), + panels=[], + error=None, + ), + ), + db.ModelInput( + previous_model_input_id=first_input_id, + model_id="next_model", + parameters={}, + created_at=datetime.now() - timedelta(minutes=120), + ), + ], + ) + with sql_session() as session: + session.add(simulation) + session.commit() + + response = client.get(f"/simulations/{simulation.id}/result") + response.raise_for_status() + + assert response.json()["status"] == "pending" diff --git a/backend/tests/broker/unit/test_transport.py b/backend/tests/broker/unit/test_transport.py new file mode 100644 index 00000000..b55b98c0 --- /dev/null +++ b/backend/tests/broker/unit/test_transport.py @@ -0,0 +1,65 @@ +import asyncio +from unittest.mock import AsyncMock, call +from uuid import uuid4 + +from acidwatch_messaging import ( + AdapterResult, + AzureServiceBusTransport, + DEAD_LETTER_QUEUE, + RESULTS_QUEUE, + RabbitMQTransport, +) + + +async def test_results_queue_automatically_declares_dead_letter_queue(): + channel = AsyncMock() + transport = RabbitMQTransport("******localhost/", [RESULTS_QUEUE]) + + await transport._declare_queues(channel) + + assert channel.declare_queue.await_args_list == [ + call(DEAD_LETTER_QUEUE, durable=True), + call( + RESULTS_QUEUE, + durable=True, + arguments={ + "x-dead-letter-exchange": "", + "x-dead-letter-routing-key": DEAD_LETTER_QUEUE, + }, + ), + ] + + +async def test_concurrent_azure_publishes_do_not_overlap_on_sender(): + overlapping = 0 + in_flight = 0 + + class FakeSender: + async def send_messages(self, message): + nonlocal overlapping, in_flight + in_flight += 1 + if in_flight > 1: + overlapping += 1 + await asyncio.sleep(0) + in_flight -= 1 + + async def close(self): + pass + + class FakeClient: + def __init__(self): + self.sender = FakeSender() + + def get_queue_sender(self, queue_name): + return self.sender + + transport = AzureServiceBusTransport("Endpoint=sb://example/", []) + transport._client = FakeClient() + result = AdapterResult(model_input_id=uuid4()) + + await asyncio.gather( + *(transport.publish("acidwatch.results", result) for _ in range(25)) + ) + + assert overlapping == 0 + assert len(transport._senders) == 1 diff --git a/backend/tests/conftest.py b/backend/tests/conftest.py index 39b414ab..3b4d9b9b 100644 --- a/backend/tests/conftest.py +++ b/backend/tests/conftest.py @@ -1,3 +1,5 @@ +import asyncio + from acidwatch_api.settings import SETTINGS import pytest from datetime import datetime @@ -6,6 +8,36 @@ from sqlalchemy import create_engine, text +class IdleTransport: + def __init__(self): + self.published = [] + + async def __aenter__(self): + return self + + async def __aexit__(self, exc_type, exc_value, traceback): + return None + + async def publish(self, queue_name, payload): + self.published.append((queue_name, payload)) + + async def messages(self, queue_name): + await asyncio.Event().wait() + yield + + +@pytest.fixture(autouse=True) +def configured_broker(monkeypatch): + import acidwatch_api.lifecycle as lifecycle + + monkeypatch.setattr(SETTINGS, "broker_url", "amqp://test") + monkeypatch.setattr( + lifecycle, + "create_transport", + lambda broker_url, queues, backend: IdleTransport(), + ) + + @pytest.fixture(scope="session") def set_acidwatch_env_to_test(): from acidwatch_api.settings import SETTINGS diff --git a/backend/tests/models/test_adapter.py b/backend/tests/models/test_adapter.py index 08344e72..d152d4ba 100644 --- a/backend/tests/models/test_adapter.py +++ b/backend/tests/models/test_adapter.py @@ -2,7 +2,7 @@ from pydantic import Field from pydantic import PydanticUserError import pytest -from acidwatch_api.models import base +from acidwatch_models import base def test_parameters_class_must_contain_only_parameter_fields(): @@ -43,10 +43,10 @@ class DummyAdapter(base.BaseAdapter): assert base._get_parameters_type(DummyAdapter) is Params - adapter = DummyAdapter(parameters={}, jwt_token=None) + adapter = DummyAdapter(parameters={}) assert adapter.parameters.foo == "some default" - adapter = DummyAdapter(parameters={"foo": "bar"}, jwt_token=None) + adapter = DummyAdapter(parameters={"foo": "bar"}) assert adapter.parameters.foo == "bar" diff --git a/backend/tests/models/test_all_adapters.py b/backend/tests/models/test_all_adapters.py index be299c4a..cf4d411d 100644 --- a/backend/tests/models/test_all_adapters.py +++ b/backend/tests/models/test_all_adapters.py @@ -1,7 +1,7 @@ from __future__ import annotations import pytest import re -from acidwatch_api.models import BaseAdapter +from acidwatch_models import BaseAdapter from acidwatch_api.routes.models import get_adapters diff --git a/backend/tests/models/test_passthrough.py b/backend/tests/models/test_passthrough.py index b1ec2e96..a9cac575 100644 --- a/backend/tests/models/test_passthrough.py +++ b/backend/tests/models/test_passthrough.py @@ -1,6 +1,6 @@ import pytest -from acidwatch_api.models.base import BaseAdapter -from acidwatch_api.models.datamodel import Phase +from acidwatch_models.base import BaseAdapter +from acidwatch_models.datamodel import Phase class DummyAdapter(BaseAdapter): @@ -16,7 +16,7 @@ async def run(self): @pytest.fixture def adapter(): - a = DummyAdapter(parameters=None, jwt_token=None) + a = DummyAdapter(parameters=None) return a diff --git a/backend/tests/models/test_shared_definitions.py b/backend/tests/models/test_shared_definitions.py new file mode 100644 index 00000000..92285e7e --- /dev/null +++ b/backend/tests/models/test_shared_definitions.py @@ -0,0 +1,16 @@ +from acidwatch_models import BaseAdapter, get_adapters + + +def test_shared_registry_contains_model_definitions(): + adapters = get_adapters() + + assert set(adapters) == { + "arcs", + "arcs_exp", + "gibbs_minimization", + "phpitz_reactive", + "phpitz_solubility", + "srk_vanlaar", + "tocomo", + } + assert all(issubclass(adapter, BaseAdapter) for adapter in adapters.values()) diff --git a/backend/tests/test_grid_simulations_endpoint.py b/backend/tests/test_grid_simulations_endpoint.py index eb7fb7b1..92afe144 100644 --- a/backend/tests/test_grid_simulations_endpoint.py +++ b/backend/tests/test_grid_simulations_endpoint.py @@ -1,3 +1,5 @@ +from datetime import datetime + import pytest from fastapi.testclient import TestClient as _BaseTestClient from starlette.status import HTTP_422_UNPROCESSABLE_ENTITY @@ -5,9 +7,12 @@ import acidwatch_api.database as db from acidwatch_api.app import fastapi_app from acidwatch_api.authentication import authenticated_user_claims -from acidwatch_api.models import base -from acidwatch_api.models.datamodel import Phase -from acidwatch_api.routes.models import get_adapters +from acidwatch_api.broker.heartbeat import HeartbeatRegistry +from acidwatch_api.routes.models import get_heartbeat_registry +from acidwatch_messaging import AdapterJob, job_queue_name +import acidwatch_models.base as base +from acidwatch_models.datamodel import Phase +from acidwatch_models import get_adapters class TestClient(_BaseTestClient): @@ -135,13 +140,23 @@ def test_grid_produces_correct_number_of_points(client): result = client.get_json(f"/grid-simulations/{grid_id}/result") - assert result["status"] == "done" + assert result["status"] == "pending" assert len(result["axes"]) == 1 assert result["axes"][0]["substance"] == "H2O" assert len(result["simulations"]) == 10 for sim in result["simulations"]: - assert sim["status"] == "done" + assert sim["status"] == "pending" + + published = client.app_state["transport"].published + assert [queue_name for queue_name, _ in published] == [ + job_queue_name("halving") + ] * 10 + jobs = [job for _, job in published] + assert all(isinstance(job, AdapterJob) for job in jobs) + assert [job.concentrations for job in jobs] == [ + {"H2O": value} for value in range(10, 101, 10) + ] @pytest.mark.usefixtures("dummy_adapters") @@ -156,6 +171,35 @@ def test_grid_points_are_individually_retrievable_simulations(client): assert sim["input"]["concentrations"] == {"H2O": 10} +@pytest.mark.usefixtures("dummy_adapters") +def test_grid_reports_processing_when_any_point_is_active(client, monkeypatch): + grid_id = _create_grid( + client, + axes=[{"substance": "H2O", "range": {"min": 10, "max": 20, "step": 10}}], + ).json() + first_job = client.app_state["transport"].published[0][1] + registry = HeartbeatRegistry() + registry.update( + "halving", + instance_id="worker-1", + timestamp=datetime.now(), + job_id=str(first_job.model_input_id), + ) + monkeypatch.setitem( + client.app.dependency_overrides, + get_heartbeat_registry, + lambda: registry, + ) + + result = client.get_json(f"/grid-simulations/{grid_id}/result") + + assert result["status"] == "processing" + assert [simulation["status"] for simulation in result["simulations"]] == [ + "processing", + "pending", + ] + + @pytest.mark.usefixtures("dummy_adapters") def test_grid_runs_full_model_chain(client): grid_id = _create_grid( @@ -170,22 +214,22 @@ def test_grid_runs_full_model_chain(client): result = client.get_json(f"/grid-simulations/{grid_id}/result") for sim in result["simulations"]: - assert sim["status"] == "done" - assert len(sim["results"]) == 2 + assert sim["status"] == "pending" + assert sim["results"] == [] @pytest.mark.usefixtures("dummy_adapters") -def test_grid_surfaces_per_point_errors_without_failing_whole_request(client): +def test_grid_defers_adapter_errors_to_workers(client): grid_id = _create_grid( client, models=[{"modelId": "failing", "parameters": {}}] ).json() result = client.get_json(f"/grid-simulations/{grid_id}/result") - assert result["status"] == "done" + assert result["status"] == "pending" for sim in result["simulations"]: - assert sim["status"] == "error" - assert sim["error"] is not None + assert sim["status"] == "pending" + assert sim["error"] is None def test_grid_returns_finished_points_while_others_are_pending(client, sql_session): diff --git a/backend/tests/test_models_endpoints.py b/backend/tests/test_models_endpoints.py index 3a52260f..a3ca69d4 100644 --- a/backend/tests/test_models_endpoints.py +++ b/backend/tests/test_models_endpoints.py @@ -7,9 +7,9 @@ from acidwatch_api.app import fastapi_app from acidwatch_api.authentication import authenticated_user_claims -from acidwatch_api.models import base -from acidwatch_api.models.base import BaseParameters, Parameter -from acidwatch_api.models.datamodel import JsonResult, Phase +import acidwatch_models.base as base +from acidwatch_models import BaseParameters, Parameter +from acidwatch_models.datamodel import JsonResult, Phase import acidwatch_api.database as db @@ -156,13 +156,13 @@ def test_dummy_model_only_valid_substances_are_present( response = client.get(f"/simulations/{simulation_id}/result") assert response.json() == { - "status": "done", + "status": "pending", "error": None, "input": { **simulation, "conditions": {"temperature": 25.0, "pressure": 10.0}, }, - "results": [{"phases": _make_phases(expected_concs), "panels": []}], + "results": [], } @@ -340,7 +340,7 @@ async def run(self): response.raise_for_status() assert response.json() == { - "status": "done", + "status": "pending", "error": None, "input": { "concentrations": {}, @@ -352,18 +352,7 @@ async def run(self): } ], }, - "results": [ - { - "phases": _make_phases({"H2O": 0.0}), - "panels": [ - { - "type": "json", - "label": None, - "data": expected, - } - ], - } - ], + "results": [], } @@ -377,11 +366,10 @@ def test_running_empty_list_of_models_is_an_error(client): @pytest.mark.usefixtures("dummy_models") @pytest.mark.parametrize( - "input_models, result_concentrations", + "input_models", [ pytest.param( [{"modelId": "dummy", "parameters": {}}], - [{"H2O": 0.5}], id="single model", ), pytest.param( @@ -389,7 +377,6 @@ def test_running_empty_list_of_models_is_an_error(client): {"modelId": "dummy", "parameters": {}}, {"modelId": "dummy", "parameters": {}}, ], - [{"H2O": 0.5}, {"H2O": 0.25}], id="two models", ), pytest.param( @@ -397,12 +384,11 @@ def test_running_empty_list_of_models_is_an_error(client): {"modelId": "dummy", "parameters": {}}, {"modelId": "dummy_2", "parameters": {}}, ], - [{"H2O": 0.5}, {"H2O": 2.0}], id="two models different adapters", ), ], ) -def test_running_models(client, input_models, result_concentrations): +def test_submitting_models(client, input_models): simulation_input = { "concentrations": {"H2O": 1}, "models": input_models, @@ -421,27 +407,24 @@ def test_running_models(client, input_models, result_concentrations): response.raise_for_status() assert response.json() == { - "status": "done", + "status": "pending", "error": None, "input": { **simulation_input, "conditions": {"temperature": 25.0, "pressure": 10.0}, }, - "results": [ - {"phases": _make_phases(x), "panels": []} for x in result_concentrations - ], + "results": [], } @pytest.mark.parametrize( - "input_models,result", + "input_models", [ pytest.param( [ {"modelId": "failing_dummy", "parameters": {}}, {"modelId": "dummy", "parameters": {}}, ], - [{"H2O": 0.5}, {"H2O": 0.25}], id="failing model first", ), pytest.param( @@ -449,12 +432,11 @@ def test_running_models(client, input_models, result_concentrations): {"modelId": "dummy", "parameters": {}}, {"modelId": "failing_dummy", "parameters": {}}, ], - [{"H2O": 0.5}, {"H2O": 0.25}], id="failing model second", ), ], ) -def test_failing_model(client, input_models, result): +def test_submission_does_not_execute_models(client, input_models): simulation_input = { "concentrations": {"H2O": 1}, "models": input_models, @@ -472,8 +454,8 @@ def test_failing_model(client, input_models, result): response = client.get(f"/simulations/{simulation_id}/result") assert response.status_code == 200 data = response.json() - assert data["status"] == "error" - assert "Intentional failure for testing" in data["error"] + assert data["status"] == "pending" + assert data["error"] is None @pytest.mark.parametrize( diff --git a/backend/tests/worker_runtime/test_runtime.py b/backend/tests/worker_runtime/test_runtime.py new file mode 100644 index 00000000..fe6df6bf --- /dev/null +++ b/backend/tests/worker_runtime/test_runtime.py @@ -0,0 +1,72 @@ +from uuid import uuid4 + +from acidwatch_messaging import AdapterJob +from acidwatch_models import BaseAdapter +from acidwatch_models.datamodel import Conditions, Phase +from acidwatch_worker_runtime import run_adapter_job + + +class HalvingAdapter(BaseAdapter): + model_id = "halving" + display_name = "Halving" + description = "" + category = "ChemicalEquilibrium" + valid_substances = ["H2O"] + + async def run(self): + return [ + Phase( + kind="co2-rich", + fraction=1, + concentrations={ + substance: concentration / 2 + for substance, concentration in self.concentrations.items() + }, + ) + ] + + +class FailingAdapter(HalvingAdapter): + model_id = "failing" + + async def run(self): + raise RuntimeError("intentional failure") + + +def job(model_id: str) -> AdapterJob: + return AdapterJob( + model_input_id=uuid4(), + model_id=model_id, + concentrations={"H2O": 10}, + parameters={}, + conditions=Conditions(), + ) + + +async def test_run_adapter_job_returns_model_output(): + result = await run_adapter_job(HalvingAdapter, job("halving")) + + assert result.error is None + assert result.phases[0].concentrations == {"H2O": 5} + + +async def test_run_adapter_job_preserves_unsupported_substances(): + adapter_job = job("halving") + adapter_job.concentrations["CH4"] = 2 + + result = await run_adapter_job(HalvingAdapter, adapter_job) + + assert result.error is None + assert result.phases[0].concentrations == {"H2O": 5, "CH4": 2} + + +async def test_run_adapter_job_rejects_a_different_model(): + result = await run_adapter_job(HalvingAdapter, job("other")) + + assert result.error == "Worker cannot run model 'other'" + + +async def test_run_adapter_job_returns_adapter_errors(): + result = await run_adapter_job(FailingAdapter, job("failing")) + + assert result.error == "RuntimeError: intentional failure" diff --git a/docker-compose.yml b/docker-compose.yml index 21f0c4d9..a65b5eb9 100644 --- a/docker-compose.yml +++ b/docker-compose.yml @@ -1,4 +1,26 @@ +x-worker: &worker + restart: unless-stopped + env_file: + - path: backend/.env + required: false + environment: + BROKER_URL: amqp://guest:guest@rabbitmq:5672/ + depends_on: + rabbitmq: + condition: service_healthy + services: + rabbitmq: + image: rabbitmq:4-management + ports: + - "5672:5672" + - "15672:15672" + healthcheck: + test: ["CMD", "rabbitmq-diagnostics", "-q", "ping"] + interval: 5s + timeout: 5s + retries: 12 + frontend: build: context: ./frontend @@ -19,3 +41,50 @@ services: env_file: - path: backend/.env required: false + environment: + BROKER_URL: amqp://guest:guest@rabbitmq:5672/ + depends_on: + rabbitmq: + condition: service_healthy + + worker-tocomo: + <<: *worker + build: + context: . + dockerfile: workers/tocomo/Dockerfile + + worker-arcs: + <<: *worker + build: + context: . + dockerfile: workers/arcs/Dockerfile + + worker-arcs-exp: + <<: *worker + build: + context: . + dockerfile: workers/arcs-exp/Dockerfile + + worker-phpitz-reactive: + <<: *worker + build: + context: . + dockerfile: workers/phpitz-reactive/Dockerfile + + worker-phpitz-solubility: + <<: *worker + build: + context: . + dockerfile: workers/phpitz-solubility/Dockerfile + + worker-gibbs-minimization: + <<: *worker + build: + context: . + dockerfile: workers/gibbs-minimization/Dockerfile + + worker-srk-vanlaar: + <<: *worker + build: + context: . + dockerfile: workers/srk-vanlaar/Dockerfile diff --git a/docs/server/architecture.md b/docs/server/architecture.md new file mode 100644 index 00000000..be6e7592 --- /dev/null +++ b/docs/server/architecture.md @@ -0,0 +1,178 @@ +# Architecture + +AcidWatch separates the user-facing application, orchestration, model +definitions, and model execution. The API knows what each model accepts, but it +does not install or import model implementations. + +## Deployed components + +```text +Browser + | + | HTTPS/JSON + v +Frontend -----------> AcidWatch API -----------> SQL database + | + | AdapterJob + v + AMQP message broker + | ^ + acidwatch. | acidwatch.results + v | + Model worker ----+ + | + +----> Python model library or external model API +``` + +| Component | Responsibility | +| --- | --- | +| Frontend | Presents models and simulation results. It communicates only with the AcidWatch HTTP API and has no model-specific integration logic. | +| API | Authenticates users, validates model inputs, creates simulation records, orchestrates model chains, publishes jobs, consumes results, and persists results. | +| SQL database | Stores simulations, ordered model inputs, model results, grid simulations, ownership, and status inferred from persisted results. | +| Message broker | Provides durable per-model job queues and the shared result queue. RabbitMQ is used by local Compose; Azure Service Bus is used in Radix. | +| Model worker | Consumes one model queue, executes one concrete adapter implementation, and returns a typed result through the broker. | + +## Python package dependencies + +```text +acidwatch-api + +-- acidwatch-models + +-- acidwatch-messaging + +-- FastAPI, SQLAlchemy, authentication, telemetry + +acidwatch-messaging + +-- acidwatch-models + +-- aio-pika + +-- azure-servicebus + +acidwatch-worker-runtime + +-- acidwatch-models + +-- acidwatch-messaging + +-- job consumption, adapter execution, heartbeats, acknowledgements + +acidwatch-models + +-- BaseAdapter and BaseParameters + +-- shared request/result data models + +-- lightweight model definitions and registry + +-- no concrete model runtime + +acidwatch-worker- + +-- acidwatch-models + +-- acidwatch-worker-runtime + +-- only that model's implementation and dependencies +``` + +The model definition and implementation are intentionally separate: + +- `backend/packages/acidwatch-models/src/acidwatch_models/definitions` contains + identifiers, descriptions, categories, valid substances, and typed + parameters. +- `workers/` contains `run()` and model-specific dependencies. + +A worker implementation subclasses its definition. This keeps metadata +single-sourced while ensuring packages such as NeqSim and SolubilityCCS are not +installed in the API or unrelated workers. + +## Simulation flow + +1. `GET /models` reads the lightweight registry and returns model metadata, + valid substances, and parameter schemas. +2. `POST /simulations` validates the selected model chain. The API creates one + database `ModelInput` row per model and links them in execution order. +3. After committing the simulation, the API publishes a typed `AdapterJob` for + the first model to `acidwatch.`. +4. The job contains the model input ID, model ID, concentrations, conditions, + and parameters. Worker authentication propagation is intentionally deferred. +5. The corresponding worker consumes the job with a prefetch count of one, + validates the message, instantiates its concrete adapter, and calls `run()`. +6. The worker merges passthrough concentrations and publishes an + `AdapterResult` containing phases, optional panels, or an explicit error. +7. The API result listener persists `ModelResult`, finds the next input through + `previous_model_input_id`, publishes its job, and then acknowledges the + result message. +8. The chain is complete when every model input has a persisted result. Clients + poll the simulation result endpoint; Redis is not involved. + +Grid simulations use the same flow. Each grid point is stored as an ordinary +simulation and can progress independently through its selected chain. The grid +result endpoint returns every point in axis order together with its own status, +so clients can render finished points while the remaining ones are still +running. + +## Broker transports + +`acidwatch-messaging` exposes the same publishing and message-stream interface +for both transports: + +- RabbitMQ uses durable queues, persistent messages, + acknowledgements, and requeue on transient delivery failures. +- Azure Service Bus is used in Radix. Each worker scales from zero based on its + job queue while the API consumes the shared results queue. + +Workers are stateless and scale independently. Model availability is held in +the API's in-memory heartbeat registry, so the deployment currently uses one +API replica. + +## Delivery guarantees and known limitations + +Chain orchestration state is persisted in SQL and messages are acknowledged +only after their required database and broker side effects complete. + +### Initial dispatch is not transactional + +The API commits a simulation before publishing its first job. A crash or broker +failure between those operations can leave a pending simulation without a job. +Lazy timeout detection eventually records an error but does not recover the +job. A transactional outbox would close this gap and is intentionally outside +the current implementation. + +### Queue depth is what drives worker scaling + +Each worker's KEDA trigger scales on the Service Bus **active** message count, +which excludes messages already locked by a replica. A job that is picked up +immediately is therefore invisible to the scaler, and replicas only grow when +jobs are queued faster than they are consumed. + +Because a model chain is sequential, a single simulation never has more than +one job in flight and can never scale a worker past one replica. Concurrent +depth comes from grid simulations because the API publishes one first-stage +job per point. Chaining within each point remains sequential and is still +driven by persisted results in the API. + +### Timeout and lock budgets + +| Setting | Value | Source | +| --- | --- | --- | +| Pending model timeout | 100 min | `SETTINGS.model_input_timeout_minutes` | +| Service Bus message lock | 60 s | queue default | +| Automatic lock renewal | 7200 s | `MESSAGE_LOCK_RENEWAL_SECONDS` | +| Max delivery count | 10 | queue default | + +Both worker and API receivers renew Service Bus locks while processing. The +pending timeout should remain below the renewal budget. + +### At-least-once delivery + +Both transports redeliver rather than drop: + +- RabbitMQ requeues unacknowledged messages when a channel or connection + closes, and the worker transport requeues on handler failure, so a + deterministically failing job is redelivered until it is dead-lettered. +- Service Bus redelivers on lock expiry or abandonment, up to the max delivery + count. + +A model may therefore execute more than once. `ModelResult.model_input_id` is +unique and the first persisted result wins. Redelivery can republish the next +job, but its concentrations are always derived from that persisted result. + +## Deployment boundaries + +Every worker has its own package, Dockerfile, Compose service, and Radix +component. Multi-stage Docker builds copy only the selected installed package +into the runtime image. + +- The API image has no Java or model-specific runtime. +- HTTP-based workers are small Python images. +- Gibbs and SolubilityCCS independently install Java and their own libraries. + +See [Adding a model adapter](getting_started.md) for the contribution workflow. diff --git a/docs/server/reference/base_adapter.md b/docs/server/reference/base_adapter.md index 0afb5a52..dc5a4b00 100644 --- a/docs/server/reference/base_adapter.md +++ b/docs/server/reference/base_adapter.md @@ -2,4 +2,4 @@ The `BaseAdapter` is the parent of all model adapters -::: acidwatch_api.models.base.BaseAdapter +::: acidwatch_models.base.BaseAdapter diff --git a/frontend/src/api/api.ts b/frontend/src/api/api.ts index 624e1885..e1c19e0e 100644 --- a/frontend/src/api/api.ts +++ b/frontend/src/api/api.ts @@ -114,7 +114,7 @@ export const startSimulation = async (modelInput: ModelInput): Promise = export const getResultForSimulation = async (simulationId: string): Promise => { const data = await apiRequest("GET", `/simulations/${simulationId}/result`, { responseModel: SimulationResults }); - if (data.status === "pending") { + if (data.status === "pending" || data.status === "processing") { throw new ResultIsPending(); } diff --git a/frontend/src/dto/GridSimulation.ts b/frontend/src/dto/GridSimulation.ts index 586a5e52..7b4f36ac 100644 --- a/frontend/src/dto/GridSimulation.ts +++ b/frontend/src/dto/GridSimulation.ts @@ -28,7 +28,7 @@ export interface CreateGridSimulation { } export const GridSimulationResult = z.object({ - status: z.enum(["done", "pending"]), + status: z.enum(["done", "pending", "processing"]), axes: z.array(Axis), simulations: z.array(SimulationResults), }); diff --git a/frontend/src/dto/SimulationResults.ts b/frontend/src/dto/SimulationResults.ts index 9b078373..c3ca6d55 100644 --- a/frontend/src/dto/SimulationResults.ts +++ b/frontend/src/dto/SimulationResults.ts @@ -43,7 +43,7 @@ export const getCo2RichConcentrations = (phases: Phase[] = []): Record dict[str, float]: + graph = GraphGenerator().from_file( + filename=str(DFT_FILENAME), + temperature=temperature, + pressure=pressure, + max_reaction_length=4, + ) + initial_concentrations = GenerateInitialConcentrations(graph=graph).update_ic( + { + substance: concentration / 1e6 + for substance, concentration in concentrations.items() + } + ) + simulation_data = Traversal(graph=graph).sample( + initial_concentrations=initial_concentrations, + ncpus=ncpus, + nsamples=samples, + ) + average_data = pd.DataFrame(AnalyseSampling().average_sampling(simulation_data)) + average_data = average_data.loc[~(average_data == 0).all(axis=1)] + average_data.sort_values(by="diff", inplace=True) + return { + str(substance): float(concentration) + for substance, concentration in average_data["mean"].to_dict().items() + } + + +class ArcsExpAdapter(ArcsExpDefinition): + async def run(self) -> RunResult: + result = await asyncio.to_thread( + _run_simulation, + self.concentrations, + self.conditions.temperature + 273, + self.conditions.pressure, + ) + + return [ + Phase( + kind="co2-rich", + fraction=1.0, + concentrations={ + substance: concentration * 1e6 + for substance, concentration in result.items() + }, + ) + ] diff --git a/workers/arcs-exp/tests/__init__.py b/workers/arcs-exp/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/workers/arcs-exp/tests/test_adapter.py b/workers/arcs-exp/tests/test_adapter.py new file mode 100644 index 00000000..ac67eeaa --- /dev/null +++ b/workers/arcs-exp/tests/test_adapter.py @@ -0,0 +1,19 @@ +from acidwatch_worker_arcs_exp.adapter import _run_simulation + + +def test_arcs_calculation_runs_in_process(): + result = _run_simulation( + { + "SO2": 10, + "NO2": 50, + "H2S": 30, + "H2O": 20, + }, + temperature=300, + pressure=10, + samples=1, + ncpus=1, + ) + + assert result + assert all(concentration >= 0 for concentration in result.values()) 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--no-install-recommends build-essential git git-lfs \ + && git lfs install --system \ + && rm -rf /var/lib/apt/lists/* + +RUN git init /app/arcs-source \ + && git -C /app/arcs-source remote add origin https://github.com/equinor/arcs.git \ + && git -C /app/arcs-source fetch --depth 1 origin 21ded96960d28d549c0950fbc1aa09c94159f652 \ + && git -C /app/arcs-source checkout --detach FETCH_HEAD +RUN uv sync --project workers/arcs --frozen --no-dev --no-editable + +FROM python:3.13-slim + +COPY --from=build /app/.venv /app/.venv + +# the bin and model folders are not included when installing arcs, so even though we added +# the arcs package in pyproject, we still need to copy these over. We could've fixed this +# in the pyproject for arcs, but since we are not going to move it forward anymore we keep it as is +COPY --from=build /app/arcs-source/bin /app/.venv/lib/python3.13/site-packages/bin +COPY --from=build --chown=1000:1000 /app/arcs-source/model /app/.venv/lib/python3.13/site-packages/model + +ENV PATH="/app/.venv/bin:$PATH" +ENV PYTHONDONTWRITEBYTECODE=1 +ENV PYTHONUNBUFFERED=1 + +USER 1000 + +ENTRYPOINT ["python", "-m", "acidwatch_worker_arcs"] diff --git a/workers/arcs/pyproject.toml b/workers/arcs/pyproject.toml new file mode 100644 index 00000000..d710a9a1 --- /dev/null +++ b/workers/arcs/pyproject.toml @@ -0,0 +1,18 @@ +[project] +name = "acidwatch-worker-arcs" +version = "0.1.0" +requires-python = ">=3.12, <3.14" +dependencies = ["acidwatch-messaging", "acidwatch-models", "acidwatch-worker-runtime", "arcs"] + +[dependency-groups] +dev = ["pytest", "pytest-asyncio"] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } +arcs = { git = "https://github.com/equinor/arcs.git", rev = "21ded96960d28d549c0950fbc1aa09c94159f652" } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/arcs/src/acidwatch_worker_arcs/__init__.py b/workers/arcs/src/acidwatch_worker_arcs/__init__.py new file mode 100644 index 00000000..76015846 --- /dev/null +++ b/workers/arcs/src/acidwatch_worker_arcs/__init__.py @@ -0,0 +1,3 @@ +from .adapter import ArcsAdapter + +__all__ = ["ArcsAdapter"] diff --git a/workers/arcs/src/acidwatch_worker_arcs/__main__.py b/workers/arcs/src/acidwatch_worker_arcs/__main__.py new file mode 100644 index 00000000..f6b3bfd9 --- /dev/null +++ b/workers/arcs/src/acidwatch_worker_arcs/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import ArcsAdapter + + +run_worker_from_environment(ArcsAdapter) diff --git a/workers/arcs/src/acidwatch_worker_arcs/adapter.py b/workers/arcs/src/acidwatch_worker_arcs/adapter.py new file mode 100644 index 00000000..c5f35f55 --- /dev/null +++ b/workers/arcs/src/acidwatch_worker_arcs/adapter.py @@ -0,0 +1,69 @@ +import asyncio + +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase, ReactionPathsResult +from acidwatch_models.definitions.arcs import ArcsAdapter as ArcsDefinition +from arcs.analysis import AnalyseSampling +from arcs.traversal import traverse + + +def _run_simulation( + concentrations: dict[str, int | float], + temperature: int | float, + pressure: int | float, + *, + samples: int = 2000, + nproc: int = 4, +): + results = traverse( + int(temperature), + int(pressure), + { + substance: concentration / 1e6 + for substance, concentration in concentrations.items() + }, + samples=samples, + nproc=nproc, + ) + + analysis = AnalyseSampling(results.data) + analysis.reaction_statistics() + analysis.mean_sampling() + analysis.reaction_paths() + + return results.final_concs, analysis.common_paths, analysis.stats + + +class ArcsAdapter(ArcsDefinition): + async def run(self) -> RunResult: + final_concentrations, paths, stats = await asyncio.to_thread( + _run_simulation, + self.concentrations, + self.conditions.temperature + 273, + self.conditions.pressure, + ) + common_paths = [ + { + "Path": value.replace("", "").replace("", ""), + "k": paths["k"][key], + "Frequency": paths["frequency"][key], + } + for key, value in paths["paths"].items() + ] + all_stats = [ + { + "Path": value, + "k": stats["k"][key], + "Frequency": stats["frequency"][key], + } + for key, value in stats["index"].items() + ] + return [ + Phase( + kind="co2-rich", + fraction=1.0, + concentrations={ + key: value * 1e6 for key, value in final_concentrations.items() + 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/app +WORKDIR /app + +ENV UV_NO_CACHE=1 +ENV UV_PROJECT_ENVIRONMENT=/app/.venv + +RUN uv sync --project workers/example --frozen --no-dev --no-editable + +FROM python:3.13-slim + +COPY --from=build /app/.venv /app/.venv + +ENV PATH="/app/.venv/bin:$PATH" +ENV PYTHONDONTWRITEBYTECODE=1 +ENV PYTHONUNBUFFERED=1 + +USER 1000 + +ENTRYPOINT ["python", "-m", "acidwatch_worker_example"] diff --git a/workers/example/README.md b/workers/example/README.md new file mode 100644 index 00000000..08115cd5 --- /dev/null +++ b/workers/example/README.md @@ -0,0 +1,70 @@ +# Example worker + +This package is the reference implementation for contributing a model +to AcidWatch. It shows how to define the model contract, implement its +calculation, test it without infrastructure, and start it as a deployed worker. + +## Set up the worker + +From this directory: + +```sh +uv sync +``` + +Each model worker is an independent uv project with its own virtual environment +and lockfile. Dependencies added here do not affect the AcidWatch project or any +other workers. + +## Run the worker standalone + +Use the shared standalone runner while developing the calculation: + +```python +from acidwatch_worker_example import ExampleAdapter +from acidwatch_worker_runtime import run_adapter_standalone + +result = run_adapter_standalone( + ExampleAdapter, + {"H2O": 10}, + parameters={"spontaneouslyCombust": 25}, +) + +assert result.error is None +print(result.phases) +``` + +This runs the same adapter implementation used by AcidWatch, but does not +require a broker, API, database, or frontend. + +## Implement a model + +The worker has two parts: + +- `acidwatch_models.definitions.example.ExampleAdapter` describes the model + identifier, metadata, accepted substances, and parameters. +- `acidwatch_worker_example.adapter.ExampleAdapter` implements the asynchronous + `run()` method and returns AcidWatch phases and result panels. + +Keep the model-specific calculation and third-party dependencies inside this +worker package. Use the shared model types only at the adapter boundary. + +## Test the worker + +```sh +uv run pytest +``` + +Tests can use `run_adapter_standalone` for calculation development and +`run_adapter_job` for the complete AcidWatch adapter contract. + +## Run with AcidWatch + +The deployed entry point reads `BROKER_URL` and optionally `BROKER_TRANSPORT`: + +```sh +BROKER_URL=amqp://localhost:5672 uv run python -m acidwatch_worker_example +``` + +The worker then consumes jobs for its model identifier and publishes +heartbeats and results using the shared worker runtime. diff --git a/workers/example/pyproject.toml b/workers/example/pyproject.toml new file mode 100644 index 00000000..ad1625a9 --- /dev/null +++ b/workers/example/pyproject.toml @@ -0,0 +1,18 @@ +[project] +name = "acidwatch-worker-example" +version = "0.1.0" +readme = "README.md" +requires-python = ">=3.12, <3.14" +dependencies = ["acidwatch-messaging", "acidwatch-models", "acidwatch-worker-runtime"] + +[dependency-groups] +dev = ["pytest", "pytest-asyncio"] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/example/src/acidwatch_worker_example/__init__.py b/workers/example/src/acidwatch_worker_example/__init__.py new file mode 100644 index 00000000..86ecaa89 --- /dev/null +++ b/workers/example/src/acidwatch_worker_example/__init__.py @@ -0,0 +1,3 @@ +from .adapter import ExampleAdapter + +__all__ = ["ExampleAdapter"] diff --git a/workers/example/src/acidwatch_worker_example/__main__.py b/workers/example/src/acidwatch_worker_example/__main__.py new file mode 100644 index 00000000..e5931b8d --- /dev/null +++ b/workers/example/src/acidwatch_worker_example/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import ExampleAdapter + + +run_worker_from_environment(ExampleAdapter) diff --git a/workers/example/src/acidwatch_worker_example/adapter.py b/workers/example/src/acidwatch_worker_example/adapter.py new file mode 100644 index 00000000..12e9f3da --- /dev/null +++ b/workers/example/src/acidwatch_worker_example/adapter.py @@ -0,0 +1,20 @@ +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase +from acidwatch_models.definitions.example import ( + ExampleAdapter as ExampleDefinition, +) + + +class ExampleAdapter(ExampleDefinition): + async def run(self) -> RunResult: + retained = 1 - self.parameters.spontaneously_combust / 100 + return [ + Phase( + kind="co2-rich", + fraction=1.0, + concentrations={ + substance: concentration * retained + for substance, concentration in self.concentrations.items() + }, + ) + ] diff --git a/workers/example/tests/__init__.py b/workers/example/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/workers/example/tests/test_adapter.py b/workers/example/tests/test_adapter.py new file mode 100644 index 00000000..307f49fb --- /dev/null +++ b/workers/example/tests/test_adapter.py @@ -0,0 +1,36 @@ +from uuid import uuid4 + +import pytest + +from acidwatch_messaging import AdapterJob +from acidwatch_worker_runtime import run_adapter_job, run_adapter_standalone +from acidwatch_models.datamodel import Conditions +from acidwatch_worker_example import ExampleAdapter + + +@pytest.mark.asyncio +async def test_example_adapter(): + result = await run_adapter_job( + ExampleAdapter, + AdapterJob( + model_input_id=uuid4(), + model_id="example", + concentrations={"H2O": 10}, + parameters={"spontaneouslyCombust": 50}, + conditions=Conditions(), + ), + ) + + assert result.error is None + assert result.phases[0].concentrations == {"H2O": 5} + + +def test_example_adapter_standalone(): + result = run_adapter_standalone( + ExampleAdapter, + {"H2O": 10}, + parameters={"spontaneouslyCombust": 25}, + ) + + assert result.error is None + assert result.phases[0].concentrations == {"H2O": 7.5} diff --git a/workers/example/uv.lock b/workers/example/uv.lock new file mode 100644 index 00000000..3d6f0c42 --- /dev/null +++ b/workers/example/uv.lock @@ -0,0 +1,651 @@ +version = 1 +revision = 3 +requires-python = ">=3.12, <3.14" + +[[package]] +name = "acidwatch-messaging" +version = "0.1.0" +source = { editable = "../../backend/packages/acidwatch-messaging" } +dependencies = [ + { name = "acidwatch-models" }, + { name = "aio-pika" }, + { name = "azure-servicebus" }, +] + +[package.metadata] +requires-dist = [ + { name = "acidwatch-models" }, + { name = "aio-pika", specifier = ">=10.0.1" }, + { name = "azure-servicebus", specifier = ">=7.14.2,<8.0.0" }, +] + +[[package]] +name = "acidwatch-models" +version = "0.1.0" +source = { editable = 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b/workers/gibbs-minimization/pyproject.toml new file mode 100644 index 00000000..7245fe21 --- /dev/null +++ b/workers/gibbs-minimization/pyproject.toml @@ -0,0 +1,22 @@ +[project] +name = "acidwatch-worker-gibbs-minimization" +version = "0.1.0" +requires-python = ">=3.12, <3.14" +dependencies = [ + "acidwatch-messaging", + "acidwatch-models", + "acidwatch-worker-runtime", + "neqsim==3.1.0", +] + +[dependency-groups] +dev = ["pytest", "pytest-asyncio"] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/__init__.py b/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/__init__.py new file mode 100644 index 00000000..c8a317e2 --- /dev/null +++ b/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/__init__.py @@ -0,0 +1,3 @@ +from .adapter import GibbsMinimizationModelAdapter + +__all__ = ["GibbsMinimizationModelAdapter"] diff --git a/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/__main__.py b/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/__main__.py new file mode 100644 index 00000000..4ef8ecc5 --- /dev/null +++ b/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import GibbsMinimizationModelAdapter + + +run_worker_from_environment(GibbsMinimizationModelAdapter) diff --git a/backend/src/acidwatch_api/models/gibbs_minimization_model.py b/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/adapter.py similarity index 61% rename from backend/src/acidwatch_api/models/gibbs_minimization_model.py rename to workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/adapter.py index fd799c7e..39404c4b 100644 --- a/backend/src/acidwatch_api/models/gibbs_minimization_model.py +++ b/workers/gibbs-minimization/src/acidwatch_worker_gibbs_minimization/adapter.py @@ -1,14 +1,13 @@ import asyncio from neqsim import jneqsim -from enum import StrEnum -from acidwatch_api.models.base import ( - BaseAdapter, - BaseParameters, - Parameter, - RunResult, +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase +from acidwatch_models.definitions.gibbs_minimization import ( + INITIALIZED_BY_DEFAULT, + EquationOfState, + GibbsMinimizationModelAdapter as GibbsMinimizationDefinition, ) -from acidwatch_api.models.datamodel import Phase # Model constants # Damping factor for composition convergence in Gibbs reactor @@ -19,108 +18,7 @@ REACTOR_TIMEOUT_SECONDS = 60 -NOT_INITIALIZED_BY_DEFAULT = [ - "H2", - "N2O3", - "N2", - "N2H4", - "COS", - "NH3", -] - -INITIALIZED_BY_DEFAULT = [ - "H2O", - "SO2", - "SO3", - "NO2", - "NO", - "H2S", - "O2", - "H2SO4", - "HNO3", - "S8", - "CH4", - "H2O", - "O2", - "H2SO4", - "NH4NO3", - "NH4HSO4", - "CH2O2", - "CH3COOH", - "CH3OH", - "CH4", - "CO", - "CH3CH2OH", - "CO", - "HOCH2CH2OH", - "(CH2CH2OH)2O", - "HOCH2(CH2CH2O)2CH2OH", - "H2NCH2CH2OH", - "CH3N(C2H4OH)2", - "(CH2CH2OH)2NH", - "CH3CH3", - "CH3CH2CH3", - "(CH3)2CHCH3", - "CH3CH2CH2CH3", - "CH3(CH2)3CH3", - "C6H5CH3", - "C6H4(CH3)2", - "HCN", - "CS2", - "Ar", - "CH2O", - "C2H4O", - "C2H4", - "CH3CHO", - # benzene - # "i-pentane" -] - -DESCRIPTION: str = """\ -The model's primary advantage lies in its ability to analyze complex systems, -such as CO2 with impurities, without the need to specify individual reactions. -By focusing only on the thermodynamic principles that govern the system's -behavior, it identifies the stable state corresponding to the minimum total -Gibbs free energy at given temperature and pressure. - -However, the model also has limitations. It requires the input of all possible -species that could form from the elements present; missing any potential -species may lead to incorrect equilibrium calculations (that does not -necessarily mean a poor description of the real case scenario). Additionally, -the model does not account for kinetics or activation energy, which are crucial -for understanding the speed of reactions and the energy barriers that must be -overcome for reactions to occur. As a result, while the model can predict the -equilibrium state, it cannot guarantee that the real CO2-with-impurities system -actually reaches that state. - -The model uses the [neqsim](https://github.com/equinor/neqsim) library for the -fluid description (EOS). -""" - - -class _EquationOfState(StrEnum): - SRK = "SRK" - PR = "PR" - SRKCPA = "SRKCPA" - IdealGas = "IG" - - -class GibbsMinimizationModelParameters(BaseParameters): - equation_of_state: _EquationOfState = Parameter( - _EquationOfState.SRK, - label="Equation of State", - option_labels=[ - "Soave-Redlich-Kwong (SRK)", - "Peng-Robinson (PR)", - "SRK cubic + association", - "Ideal Gas", - ], - ) - - -class GibbsMinimizationModelAdapter(BaseAdapter): - valid_substances = INITIALIZED_BY_DEFAULT + NOT_INITIALIZED_BY_DEFAULT - +class GibbsMinimizationModelAdapter(GibbsMinimizationDefinition): # Map formulas to neqsim names formula_to_neqsim = { "H2O": "water", @@ -153,25 +51,19 @@ class GibbsMinimizationModelAdapter(BaseAdapter): "C6H4(CH3)2": "o-Xylene", } - model_id = "gibbs_minimization" - display_name = "Gibbs Minimization Model" - parameters: GibbsMinimizationModelParameters - description = DESCRIPTION - category = "ChemicalEquilibrium" - async def run(self) -> RunResult: eos = self.parameters.equation_of_state # Conditions.temperature is in Celsius; neqsim expects Kelvin. temperature = self.conditions.temperature + 273 pressure = self.conditions.pressure - if eos == _EquationOfState.SRK: + if eos == EquationOfState.SRK: system = jneqsim.thermo.system.SystemSrkEos(temperature, pressure) - elif eos == _EquationOfState.PR: + elif eos == EquationOfState.PR: system = jneqsim.thermo.system.SystemPrEos(temperature, pressure) - elif eos == _EquationOfState.SRKCPA: + elif eos == EquationOfState.SRKCPA: system = jneqsim.thermo.system.SystemSrkCPAstatoil(temperature, pressure) - elif eos == _EquationOfState.IdealGas: + elif eos == EquationOfState.IdealGas: system = jneqsim.thermo.system.SystemIdealGas(temperature, pressure) else: raise NotImplementedError(f"Equation of state not implemented: {eos}") @@ -185,9 +77,9 @@ async def run(self) -> RunResult: if amount > 0.0 or component in INITIALIZED_BY_DEFAULT: system.addComponent(neqsim_name, amount, "mole/sec") - if eos in (_EquationOfState.SRK, _EquationOfState.PR): + if eos in (EquationOfState.SRK, EquationOfState.PR): system.setMixingRule(2) - elif eos == _EquationOfState.SRKCPA: + elif eos == EquationOfState.SRKCPA: system.setMixingRule(10) system.setMultiPhaseCheck(True) diff --git a/workers/gibbs-minimization/tests/__init__.py b/workers/gibbs-minimization/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/backend/tests/models/test_gibbs_adapter.py b/workers/gibbs-minimization/tests/test_adapter.py similarity index 90% rename from backend/tests/models/test_gibbs_adapter.py rename to workers/gibbs-minimization/tests/test_adapter.py index 24194b91..ca877ef7 100644 --- a/backend/tests/models/test_gibbs_adapter.py +++ b/workers/gibbs-minimization/tests/test_adapter.py @@ -1,10 +1,10 @@ -from acidwatch_api.models.gibbs_minimization_model import ( - GibbsMinimizationModelAdapter, - _EquationOfState, - NOT_INITIALIZED_BY_DEFAULT, +from acidwatch_models.definitions.gibbs_minimization import ( INITIALIZED_BY_DEFAULT, + NOT_INITIALIZED_BY_DEFAULT, + EquationOfState, ) -from acidwatch_api.models.datamodel import Conditions +from acidwatch_models.datamodel import Conditions +from acidwatch_worker_gibbs_minimization import GibbsMinimizationModelAdapter import pytest from neqsim import jneqsim from unittest.mock import MagicMock @@ -53,7 +53,7 @@ def mock_system_call(*args, **kwargs): ) parameters = { - "equation_of_state": _EquationOfState.SRK, + "equation_of_state": EquationOfState.SRK, } # Act @@ -61,7 +61,6 @@ def mock_system_call(*args, **kwargs): concentrations=concentrations, parameters=parameters, conditions=Conditions(temperature=250, pressure=10), - jwt_token=None, ) await adapter.run() diff --git 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+version = "0.1.0" +requires-python = ">=3.12, <3.14" +dependencies = ["acidwatch-messaging", "acidwatch-models", "acidwatch-worker-runtime"] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/__init__.py b/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/__init__.py new file mode 100644 index 00000000..dd72a6da --- /dev/null +++ b/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/__init__.py @@ -0,0 +1,3 @@ +from .adapter import PhpitzReactiveAdapter + +__all__ = ["PhpitzReactiveAdapter"] diff --git a/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/__main__.py b/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/__main__.py new file mode 100644 index 00000000..5b9c43a5 --- /dev/null +++ b/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import PhpitzReactiveAdapter + + +run_worker_from_environment(PhpitzReactiveAdapter) diff --git a/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/adapter.py b/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/adapter.py new file mode 100644 index 00000000..4ad02591 --- /dev/null +++ b/workers/phpitz-reactive/src/acidwatch_worker_phpitz_reactive/adapter.py @@ -0,0 +1,44 @@ +import os + +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase, TextResult +from acidwatch_models.definitions.phpitz_reactive import ( + PhpitzReactiveAdapter as PhpitzReactiveDefinition, +) + + +class PhpitzReactiveAdapter(PhpitzReactiveDefinition): + base_url = os.environ.get("PHPITZ_API_BASE_URI") + + async def run(self) -> RunResult: + res = await self.client.post( + "/api/run", + json={ + "concentrations": { + key.lower(): value for key, value in self.concentrations.items() + }, + "temperature": self.conditions.temperature, + "pressure": self.conditions.pressure, + "solubility": False, + }, + timeout=60.0, + ) + res.raise_for_status() + + data = res.json() + final_concentrations = { + component: values["equil_ppm"] + for component, values in data["phase_reactions"].items() + if component != "CO2" + } + + return ( + [ + Phase( + kind="co2-rich", + fraction=1.0, + concentrations=final_concentrations, + ) + ], + TextResult(data=data["raw"]), + ) diff --git a/workers/phpitz-reactive/uv.lock b/workers/phpitz-reactive/uv.lock new file mode 100644 index 00000000..67380546 --- /dev/null +++ b/workers/phpitz-reactive/uv.lock @@ -0,0 +1,565 @@ 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workers/phpitz-solubility --frozen --no-dev --no-editable + +FROM python:3.13-slim + +COPY --from=build /app/.venv /app/.venv + +ENV PATH="/app/.venv/bin:$PATH" +ENV PYTHONDONTWRITEBYTECODE=1 +ENV PYTHONUNBUFFERED=1 + +USER 1000 + +ENTRYPOINT ["python", "-m", "acidwatch_worker_phpitz_solubility"] diff --git a/workers/phpitz-solubility/pyproject.toml b/workers/phpitz-solubility/pyproject.toml new file mode 100644 index 00000000..7a631f7a --- /dev/null +++ b/workers/phpitz-solubility/pyproject.toml @@ -0,0 +1,14 @@ +[project] +name = "acidwatch-worker-phpitz-solubility" +version = "0.1.0" +requires-python = ">=3.12, <3.14" +dependencies = ["acidwatch-messaging", "acidwatch-models", "acidwatch-worker-runtime"] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/__init__.py b/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/__init__.py new file mode 100644 index 00000000..9c2a8282 --- /dev/null +++ b/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/__init__.py @@ -0,0 +1,3 @@ +from .adapter import PhpitzSolubilityAdapter + +__all__ = ["PhpitzSolubilityAdapter"] diff --git a/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/__main__.py b/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/__main__.py new file mode 100644 index 00000000..97b7b2a9 --- /dev/null +++ b/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import PhpitzSolubilityAdapter + + +run_worker_from_environment(PhpitzSolubilityAdapter) diff --git a/backend/src/acidwatch_api/models/phpitz_solubility.py b/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/adapter.py similarity index 50% rename from backend/src/acidwatch_api/models/phpitz_solubility.py rename to workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/adapter.py index 3047444a..ee4aa95d 100644 --- a/backend/src/acidwatch_api/models/phpitz_solubility.py +++ b/workers/phpitz-solubility/src/acidwatch_worker_phpitz_solubility/adapter.py @@ -1,44 +1,15 @@ -from __future__ import annotations - +import os from typing import Any -from acidwatch_api.models.base import ( - BaseAdapter, - RunResult, +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase, TextResult +from acidwatch_models.definitions.phpitz_solubility import ( + PhpitzSolubilityAdapter as PhpitzSolubilityDefinition, ) -from acidwatch_api.models.datamodel import Phase, TextResult -from acidwatch_api.settings import SETTINGS - - -class PhpitzSolubilityAdapter(BaseAdapter): - model_id = "phpitz_solubility" - display_name = "pHPitz solubility" - valid_substances = [ - "O2", - "H2O", - "H2S", - "SO2", - "NO2", - "N2", - "NO", - "H2SO4", - "HNO3", - "S8", - "NH3", - "N2O", - "N2O4", - "NH4HSO4", - "HCHO", - "CH3CHO", - "CH3COCH3", - "HCOOH", - "CH3COOH", - ] - description = "Computational model developed by Baard Kaasa as part of our CCS research on CO2 Impurities. Solubility part." - category = "PhaseEquilibrium" - base_url = SETTINGS.phpitz_api_base_uri +class PhpitzSolubilityAdapter(PhpitzSolubilityDefinition): + base_url = os.environ.get("PHPITZ_API_BASE_URI") async def run(self) -> RunResult: res = await self.client.post( @@ -56,50 +27,42 @@ async def run(self) -> RunResult: res.raise_for_status() data = res.json() - - phases = self._extract_phases(data) - - return phases, TextResult(data=data["raw"], label="Text") + return self._extract_phases(data), TextResult(data=data["raw"], label="Text") def _extract_phases(self, data: dict[str, Any]) -> list[Phase]: solubility = data.get("solubility") or {} - - total_gas = sum(e.get("gas_mol", 0.0) for e in solubility.values()) - total_water = sum(e.get("water_mol", 0.0) for e in solubility.values()) + total_gas = sum(entry.get("gas_mol", 0.0) for entry in solubility.values()) + total_water = sum(entry.get("water_mol", 0.0) for entry in solubility.values()) total_mol = total_gas + total_water - aqueous_fraction = total_water / total_mol if total_mol > 0 else 0.0 - - co2_rich_concs: dict[str, float | int] = {} - aqueous_concs: dict[str, float | int] = {} + co2_rich_concentrations: dict[str, float | int] = {} + aqueous_concentrations: dict[str, float | int] = {} for component, entry in solubility.items(): if component == "CO2": continue if total_gas > 0: - co2_rich_concs[component] = ( + co2_rich_concentrations[component] = ( entry.get("gas_mol", 0.0) / total_gas ) * 1e6 if total_water > 0: - aqueous_concs[component] = ( + aqueous_concentrations[component] = ( entry.get("water_mol", 0.0) / total_water ) * 1e6 - phases: list[Phase] = [ + phases = [ Phase( kind="co2-rich", fraction=1.0 - aqueous_fraction, - concentrations=co2_rich_concs, + concentrations=co2_rich_concentrations, ) ] - if aqueous_fraction > 0: phases.append( Phase( kind="aqueous", fraction=aqueous_fraction, - concentrations=aqueous_concs, + concentrations=aqueous_concentrations, ) ) - return phases diff --git 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--frozen --no-dev --no-editable + +FROM python:3.13-slim + +RUN apt-get update && \ + apt-get install -y --no-install-recommends openjdk-21-jre-headless && \ + rm -rf /var/lib/apt/lists/* + +COPY --from=build /app/.venv /app/.venv + +ENV JAVA_HOME=/usr/lib/jvm/default-java +ENV PATH="/app/.venv/bin:$PATH" +ENV PYTHONDONTWRITEBYTECODE=1 +ENV PYTHONUNBUFFERED=1 + +USER 1000 + +ENTRYPOINT ["python", "-m", "acidwatch_worker_srk_vanlaar"] diff --git a/workers/srk-vanlaar/pyproject.toml b/workers/srk-vanlaar/pyproject.toml new file mode 100644 index 00000000..f4cc6316 --- /dev/null +++ b/workers/srk-vanlaar/pyproject.toml @@ -0,0 +1,19 @@ +[project] +name = "acidwatch-worker-srk-vanlaar" +version = "0.1.0" +requires-python = ">=3.12, <3.14" +dependencies = [ + "acidwatch-messaging", + "acidwatch-models", + "acidwatch-worker-runtime", + "neqsim", +] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/__init__.py b/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/__init__.py new file mode 100644 index 00000000..0c4d2e2c --- /dev/null +++ b/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/__init__.py @@ -0,0 +1,3 @@ +from .adapter import SRKVanLaarAdapter + +__all__ = ["SRKVanLaarAdapter"] diff --git a/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/__main__.py b/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/__main__.py new file mode 100644 index 00000000..754431d9 --- /dev/null +++ b/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import SRKVanLaarAdapter + + +run_worker_from_environment(SRKVanLaarAdapter) diff --git a/backend/src/acidwatch_api/models/srk_vanlaar.py b/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/adapter.py similarity index 78% rename from backend/src/acidwatch_api/models/srk_vanlaar.py rename to workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/adapter.py index cc0f5c48..cd5f5e62 100644 --- a/backend/src/acidwatch_api/models/srk_vanlaar.py +++ b/workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/adapter.py @@ -1,62 +1,28 @@ import asyncio from typing import Any -from acidwatch_api.models.base import ( - BaseAdapter, - BaseParameters, - Parameter, - RunResult, -) -from acidwatch_api.models.datamodel import TextResult, Phase -from acidwatch_api.models.gibbs_minimization_model import ( - GibbsMinimizationModelAdapter, +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase, TextResult +from acidwatch_models.definitions.srk_vanlaar import ( + SRKVanLaarAdapter as SRKVanLaarDefinition, ) +from acidwatch_worker_gibbs_minimization import GibbsMinimizationModelAdapter from neqsim import jneqsim -DESCRIPTION: str = """\ -SRK-VanLaar model detects acid formation risks in CO2 streams. - -It uses the SRK equation of state with Van Laar activity model in NeqSim to -calculate phase behavior and acid partitioning in multiphase systems. - -The model currently supports the following chemical systems: - -- CO₂-water (binary system) -- CO₂-water-H₂SO₄ (ternary system with sulfuric acid) -- CO₂-water-HNO₃ (ternary system with nitric acid) -""" - - -class SRKVanLaarParameters(BaseParameters): - flow_rate: float = Parameter( - 10, - label="Flow rate", - min=0.01, - max=100, - unit="Mt/year", - description="Flow rate in Mt/year", - ) - - -class SRKVanLaarAdapter(BaseAdapter): - model_id = "srk_vanlaar" - display_name = "SRK-VanLaar" - description = DESCRIPTION - valid_substances = GibbsMinimizationModelAdapter.valid_substances - parameters: SRKVanLaarParameters - category = "PhaseEquilibrium" +class SRKVanLaarAdapter(SRKVanLaarDefinition): _formula_to_neqsim = GibbsMinimizationModelAdapter.formula_to_neqsim _neqsim_to_formula = {v: k for k, v in _formula_to_neqsim.items()} async def run(self) -> RunResult: - # Get concentrations (mole fractions) + return await asyncio.to_thread(self._run) + + def _run(self) -> RunResult: h2o = self.concentrations.get("H2O", 0.0) h2so4 = self.concentrations.get("H2SO4", 0.0) hno3 = self.concentrations.get("HNO3", 0.0) - # Conditions.temperature is in Celsius; neqsim expects Kelvin. temp = self.conditions.temperature + 273 pres = self.conditions.pressure flow_rate = self.parameters.flow_rate @@ -82,7 +48,7 @@ async def run(self) -> RunResult: system.setMixingRule("classic") ops = jneqsim.thermodynamicoperations.ThermodynamicOperations(system) - await asyncio.to_thread(ops.TPflash) + ops.TPflash() system.initProperties() phases = self._extract_phases(system) diff --git a/workers/srk-vanlaar/uv.lock 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--no-install-recommends git \ + && rm -rf /var/lib/apt/lists/* +RUN uv sync --project workers/tocomo --frozen --no-dev --no-editable + +FROM python:3.13-slim + +COPY --from=build /app/.venv /app/.venv + +ENV PATH="/app/.venv/bin:$PATH" +ENV PYTHONDONTWRITEBYTECODE=1 +ENV PYTHONUNBUFFERED=1 + +USER 1000 + +ENTRYPOINT ["python", "-m", "acidwatch_worker_tocomo"] diff --git a/workers/tocomo/pyproject.toml b/workers/tocomo/pyproject.toml new file mode 100644 index 00000000..5c05e093 --- /dev/null +++ b/workers/tocomo/pyproject.toml @@ -0,0 +1,23 @@ +[project] +name = "acidwatch-worker-tocomo" +version = "0.1.0" +requires-python = ">=3.12, <3.14" +dependencies = [ + "acidwatch-messaging", + "acidwatch-models", + "acidwatch-worker-runtime", + "tocomo", +] + +[dependency-groups] +dev = ["pytest", "pytest-asyncio"] + +[tool.uv.sources] +acidwatch-messaging = { path = "../../backend/packages/acidwatch-messaging", editable = true } +acidwatch-models = { path = "../../backend/packages/acidwatch-models", editable = true } +acidwatch-worker-runtime = { path = "../../backend/packages/acidwatch-worker-runtime", editable = true } +tocomo = { git = "https://github.com/equinor/tocomo", rev = "74e23131bd27d63dcf71b4a62eb81cdb76d981c9", subdirectory = "backend" } + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/workers/tocomo/src/acidwatch_worker_tocomo/__init__.py b/workers/tocomo/src/acidwatch_worker_tocomo/__init__.py new file mode 100644 index 00000000..5c743e0d --- /dev/null +++ b/workers/tocomo/src/acidwatch_worker_tocomo/__init__.py @@ -0,0 +1,3 @@ +from .adapter import TocomoAdapter + +__all__ = ["TocomoAdapter"] diff --git a/workers/tocomo/src/acidwatch_worker_tocomo/__main__.py b/workers/tocomo/src/acidwatch_worker_tocomo/__main__.py new file mode 100644 index 00000000..7660edfd --- /dev/null +++ b/workers/tocomo/src/acidwatch_worker_tocomo/__main__.py @@ -0,0 +1,6 @@ +from acidwatch_worker_runtime import run_worker_from_environment + +from .adapter import TocomoAdapter + + +run_worker_from_environment(TocomoAdapter) diff --git a/workers/tocomo/src/acidwatch_worker_tocomo/adapter.py b/workers/tocomo/src/acidwatch_worker_tocomo/adapter.py new file mode 100644 index 00000000..4a66f8e6 --- /dev/null +++ b/workers/tocomo/src/acidwatch_worker_tocomo/adapter.py @@ -0,0 +1,46 @@ +import asyncio + +from acidwatch_models import RunResult +from acidwatch_models.datamodel import Phase, TableResult +from acidwatch_models.definitions.tocomo import TocomoAdapter as TocomoDefinition +from tocomo.reactions import MOLECULE_TEXT, REACTIONS, Molecule, run_model_sm1 + + +class TocomoAdapter(TocomoDefinition): + async def run(self) -> RunResult: + return await asyncio.to_thread(self._run) + + def _run(self) -> RunResult: + result = run_model_sm1( + { + Molecule[substance]: concentration + for substance, concentration in self.concentrations.items() + } + ) + reactions = {reaction.index: str(reaction) for reaction in REACTIONS} + steps = [ + { + "Index": str(step.reaction_index), + "Reaction": reactions[step.reaction_index], + "Multiplier": step.multiplier, + **{ + MOLECULE_TEXT[molecule]: concentration + for molecule, concentration in step.posterior.items() + }, + } + for step in result.steps + ] + + return ( + [ + Phase( + kind="co2-rich", + fraction=1.0, + concentrations={ + molecule.name: result.final.get(molecule, 0.0) + for molecule in Molecule + }, + ) + ], + TableResult(data=steps, label="Reaction Steps"), + ) diff --git a/workers/tocomo/tests/__init__.py b/workers/tocomo/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/workers/tocomo/tests/test_adapter.py b/workers/tocomo/tests/test_adapter.py new file mode 100644 index 00000000..76f0d4b2 --- /dev/null +++ b/workers/tocomo/tests/test_adapter.py @@ -0,0 +1,47 @@ +from uuid import uuid4 + +import pytest + +from acidwatch_messaging import AdapterJob +from acidwatch_worker_runtime import run_adapter_job +from acidwatch_models.datamodel import Conditions +from acidwatch_worker_tocomo import TocomoAdapter + + +@pytest.mark.asyncio +async def test_tocomo_adapter_runs_calculation_in_process(): + result = await run_adapter_job( + TocomoAdapter, + AdapterJob( + model_input_id=uuid4(), + model_id="tocomo", + concentrations={ + "H2O": 40, + "O2": 15, + "SO2": 0, + "NO2": 15, + "H2S": 3, + }, + parameters={}, + conditions=Conditions(), + ), + ) + + assert result.error is None + assert result.phases[0].concentrations == pytest.approx( + { + "H2SO4": 3, + "HNO3": 15, + "HNO2": 0, + "SO2": 0, + "NO2": 0, + "H2S": 0, + "H2O": 32.5, + "S8": 0, + "O2": 5.25, + "NO": 0, + }, + abs=0.01, + ) + assert result.panels[0].label == "Reaction Steps" + assert result.panels[0].data diff --git a/workers/tocomo/uv.lock b/workers/tocomo/uv.lock new file mode 100644 index 00000000..bbf9cfc7 --- /dev/null +++ b/workers/tocomo/uv.lock @@ -0,0 +1,1321 @@ +version = 1 +revision = 3 +requires-python = 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