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lars-petter-haugelars-petter-hauge
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Facilitate matrix simulations
The backend allows for n x m number of values and components to vary. The frontend utilises this to make a 1D grid to vary single component over a linear range.
1 parent ade11c9 commit 6283117

28 files changed

Lines changed: 1450 additions & 90 deletions

‎backend/alembic/versions/a7f3c9d21b84_add_sweeps.py‎

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"""add grid simulations
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Revision ID: a7f3c9d21b84
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Revises: b5d2e3f14a70
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Create Date: 2026-06-12 00:00:00.000000
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"""
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from typing import Sequence, Union
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import sqlalchemy as sa
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from alembic import op
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revision: str = "a7f3c9d21b84"
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down_revision: Union[str, Sequence[str], None] = "b5d2e3f14a70"
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branch_labels: Union[str, Sequence[str], None] = None
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depends_on: Union[str, Sequence[str], None] = None
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def upgrade() -> None:
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op.create_table(
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"grid_simulations",
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sa.Column("owner_id", sa.Uuid(), nullable=True),
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sa.Column("axes", sa.JSON(), nullable=False),
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sa.Column("simulation_ids", sa.JSON(), nullable=False),
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sa.Column("id", sa.Uuid(), nullable=False),
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sa.Column("created_at", sa.DateTime(), nullable=False),
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sa.Column("updated_at", sa.DateTime(), nullable=False),
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sa.PrimaryKeyConstraint("id"),
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)
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def downgrade() -> None:
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op.drop_table("grid_simulations")

‎backend/src/acidwatch_api/database.py‎

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Original file line numberDiff line numberDiff line change
@@ -49,6 +49,14 @@ class Simulation(Base):
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model_inputs: Mapped[list[ModelInput]] = relationship(back_populates="simulation")
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class GridSimulation(Base):
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__tablename__ = "grid_simulations"
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owner_id: Mapped[UUID | None] = mapped_column(Uuid)
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axes: Mapped[list[dict]] = mapped_column(JSON)
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simulation_ids: Mapped[list[str]] = mapped_column(JSON)
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class ModelInput(Base):
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__tablename__ = "model_inputs"
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‎backend/src/acidwatch_api/models/datamodel.py‎

Lines changed: 58 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,8 +1,9 @@
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from __future__ import annotations
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from typing import Any, Literal, Optional, Dict, TypeAlias
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from uuid import UUID
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5-
from pydantic import BaseModel, ConfigDict, Field
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from pydantic import BaseModel, ConfigDict, Field, model_validator
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from pydantic.alias_generators import to_camel
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@@ -53,9 +54,64 @@ class ModelResult(_BaseModel):
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class SimulationResult(_BaseModel):
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status: Literal["done", "pending"]
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status: Literal["done", "pending", "error"]
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input: Simulation
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results: list[ModelResult]
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error: str | None = None
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class AxisRange(_BaseModel):
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"""A linear, inclusive range that is sampled at ``steps`` points."""
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min: float
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max: float
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steps: int = Field(default=10, ge=2, le=25)
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@model_validator(mode="after")
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def _check_bounds(self) -> "AxisRange":
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if self.max <= self.min:
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raise ValueError("max must be greater than min")
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return self
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def values(self) -> list[float]:
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step = (self.max - self.min) / (self.steps - 1)
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return [self.min + step * i for i in range(self.steps)]
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class Axis(_BaseModel):
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substance: str
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range: AxisRange
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class CreateGridSimulation(_BaseModel):
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"""Request body for starting a grid simulation.
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Runs a model chain once for each point in the cartesian product of the
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axes, substituting each axis's substance in ``concentrations`` with the
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corresponding value.
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"""
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axes: list[Axis] = Field(min_length=1, max_length=2)
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concentrations: dict[str, int | float]
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conditions: Conditions = Field(default_factory=Conditions)
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models: list[ModelInput] = Field(min_length=1)
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@model_validator(mode="after")
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def _check_grid_size(self) -> "CreateGridSimulation":
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total = 1
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for axis in self.axes:
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total *= axis.range.steps
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if total > 100:
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raise ValueError(
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f"Grid too large: {total} points exceeds the maximum of 100"
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)
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return self
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class GridSimulationResult(_BaseModel):
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status: Literal["done", "pending"]
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axes: list[Axis]
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simulations: list[SimulationResult]
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class JsonResult(BaseModel):

‎backend/src/acidwatch_api/routes/__init__.py‎

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from . import models
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from . import oasis
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from . import grid_simulations
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router = APIRouter()
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router.include_router(models.router)
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router.include_router(oasis.router)
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router.include_router(grid_simulations.router)
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__all__ = ["router"]

‎backend/src/acidwatch_api/routes/grid_simulations.py‎

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from __future__ import annotations
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import itertools
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import logging
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from typing import Annotated
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from uuid import UUID
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from fastapi import APIRouter, BackgroundTasks, Depends, HTTPException, Request
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import acidwatch_api.database as db
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from acidwatch_api.authentication import OptionalCurrentUser
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from acidwatch_api.database import GetDB
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from acidwatch_api.models import InputError
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from acidwatch_api.models.datamodel import (
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Axis,
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CreateGridSimulation,
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GridSimulationResult,
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SimulationResult,
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)
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from acidwatch_api.routes.models import (
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AdapterSet,
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build_adapters,
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build_model_input_rows,
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build_simulation_result,
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get_adapters,
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run_adapters,
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)
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router = APIRouter()
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logger = logging.getLogger(__name__)
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def _cartesian_values(axes: list[Axis]) -> list[list[float]]:
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ranges = [axis.range.values() for axis in axes]
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return [list(point) for point in itertools.product(*ranges)]
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@router.post("/grid-simulations")
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async def run_grid_simulation(
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create: CreateGridSimulation,
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user: OptionalCurrentUser,
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request: Request,
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session: GetDB,
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background_tasks: BackgroundTasks,
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all_adapters: Annotated[AdapterSet, Depends(get_adapters)],
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) -> UUID:
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jwt_token = user.jwt_token if user else None
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adapters = build_adapters(create.models, create.conditions, all_adapters, jwt_token)
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for axis in create.axes:
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if axis.substance not in adapters[0].valid_substances:
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raise HTTPException(
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status_code=422,
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detail={
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"axes": [
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f"'{axis.substance}' is not supported by the selected model"
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]
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},
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)
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test_concentrations = {
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**create.concentrations,
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**{axis.substance: 0 for axis in create.axes},
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}
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try:
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adapters[0].validate_concentrations(test_concentrations)
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except InputError as exc:
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raise HTTPException(status_code=422, detail=exc.detail)
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grid_points = _cartesian_values(create.axes)
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scheduled: list[tuple[dict[str, int | float], list, list[UUID]]] = []
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simulation_ids: list[str] = []
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for coordinates in grid_points:
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point_concentrations = {
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**create.concentrations,
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**{axis.substance: value for axis, value in zip(create.axes, coordinates)},
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}
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model_input_rows = build_model_input_rows(create.models)
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simulation = db.Simulation(
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owner_id=UUID(user.id) if user else None,
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phases=[
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{
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"kind": "co2-rich",
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"fraction": 1.0,
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"concentrations": point_concentrations,
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}
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],
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conditions=create.conditions.model_dump(),
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model_inputs=model_input_rows,
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)
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session.add(simulation)
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session.flush()
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simulation_ids.append(str(simulation.id))
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point_adapters = build_adapters(
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create.models, create.conditions, all_adapters, jwt_token
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)
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scheduled.append(
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(
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point_concentrations,
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point_adapters,
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[row.id for row in model_input_rows],
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)
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)
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grid = db.GridSimulation(
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owner_id=UUID(user.id) if user else None,
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axes=[axis.model_dump() for axis in create.axes],
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simulation_ids=simulation_ids,
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)
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session.add(grid)
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session.commit()
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for point_concentrations, point_adapters, model_input_ids in scheduled:
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background_tasks.add_task(
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run_adapters,
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request.state.session,
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point_concentrations,
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point_adapters,
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model_input_ids,
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)
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return grid.id
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@router.get("/grid-simulations/{grid_id}/result")
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def get_grid_simulation_result(
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grid_id: UUID,
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session: GetDB,
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) -> GridSimulationResult:
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grid = session.get_one(db.GridSimulation, grid_id)
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axes = [Axis(**a) for a in grid.axes]
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sim_uuids = [UUID(sid) for sid in grid.simulation_ids]
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simulations: list[SimulationResult] = [
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build_simulation_result(session, sim_id) for sim_id in sim_uuids
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]
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overall_status = "done"
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if any(s.status == "pending" for s in simulations):
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overall_status = "pending"
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return GridSimulationResult(
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status=overall_status,
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axes=axes,
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simulations=simulations,
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)

‎backend/src/acidwatch_api/routes/models.py‎

Lines changed: 20 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -253,11 +253,7 @@ async def _run_adapter(
253253
session.add(result_obj)
254254

255255

256-
@router.get("/simulations/{simulation_id}/result")
257-
def get_result_for_simulation(
258-
simulation_id: UUID,
259-
session: GetDB,
260-
) -> SimulationResult:
256+
def build_simulation_result(session: Session, simulation_id: UUID) -> SimulationResult:
261257
db_simulation = session.get_one(db.Simulation, simulation_id)
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263259
model_inputs: list[ModelInput] = []
@@ -278,9 +274,17 @@ def get_result_for_simulation(
278274

279275
if result.error is not None:
280276
logger.error("Simulation %s failed: %s", simulation_id, result.error)
281-
raise HTTPException(
282-
status_code=500,
283-
detail=f"Simulation failed: {result.error}",
277+
return SimulationResult(
278+
status="error",
279+
input=Simulation(
280+
concentrations=_phases_to_concentrations(
281+
[Phase(**p) for p in db_simulation.phases]
282+
),
283+
conditions=Conditions(**(db_simulation.conditions or {})),
284+
models=model_inputs,
285+
),
286+
results=results,
287+
error=result.error,
284288
)
285289

286290
results.append(
@@ -320,6 +324,14 @@ def get_result_for_simulation(
320324
)
321325

322326

327+
@router.get("/simulations/{simulation_id}/result")
328+
def get_result_for_simulation(
329+
simulation_id: UUID,
330+
session: GetDB,
331+
) -> SimulationResult:
332+
return build_simulation_result(session, simulation_id)
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334+
323335
@router.post("/simulations")
324336
async def run_simulation(
325337
create_simulation: Simulation,

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