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haraldeharalde
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added arcs experimental version
1 parent bc4a057 commit d24fb00

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Lines changed: 99 additions & 3 deletions

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‎backend/src/acidwatch_api/models/__init__.py‎

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from .solubilityccs import SolubilityCCSAdapter
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from .gibbs_minimization_model import GibbsMinimizationModelAdapter
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from .phpitz import PhpitzAdapter
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from .arcs_exp import ArcsExpAdapter
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__all__ = [
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"BaseAdapter",
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"InputError",
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"get_parameters_schema",
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"TocomoAdapter",
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"ArcsAdapter",
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"ArcsExpAdapter",
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"SolubilityCCSAdapter",
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"GibbsMinimizationModelAdapter",
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"PhpitzAdapter",

‎backend/src/acidwatch_api/models/arcs.py‎

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DESCRIPTION: str = """Automated Reactions for CO2 Storage (ARCS) model.
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ARCS combines first-principles calculations with Monte-Carlo sampling and models possible reactions that may occur under a given set of conditions.
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This process identifies the most frequently occurring reactions and paths, final products, and expected concentrations."""
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This process identifies the most frequently occurring reactions and paths, final products, and expected concentrations.
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Source code found at https://github.com/equinor/arcs/tree/21ded96960d28d549c0950fbc1aa09c94159f652
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"""
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class ArcsParameters(BaseParameters):
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common_paths=common_paths,
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stats=all_stats,
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)
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return {k: v * 1e6 for k, v in result["results"]["final_concs"].items()}

‎backend/src/acidwatch_api/models/arcs_exp.py‎

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from acidwatch_api.models.base import (
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BaseAdapter,
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BaseParameters,
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Parameter,
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RunResult,
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Unit,
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)
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from acidwatch_api.settings import SETTINGS
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DESCRIPTION: str = """Automated Reactions for CO2 Storage (ARCS) model.
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ARCS combines first-principles calculations with Monte-Carlo sampling and models possible reactions that may occur under a given set of conditions.
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This process identifies the most frequently occurring reactions and paths, final products, and expected concentrations.
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This model is under significant development and expected to deviate while developed. Therefore a development version of it has been released while work is ongoing
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Source code found at https://github.com/badw/arcs
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"""
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class ArcsParameters(BaseParameters):
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temperature: int = Parameter(
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300,
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label="Temperature",
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unit=Unit.TEMPERATURE_KELVIN,
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min=200,
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max=400,
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description="Temperature in Celsius",
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)
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pressure: int = Parameter(
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10,
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label="Pressure",
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unit="bara",
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min=1,
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max=300,
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description="Pressure in bara",
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)
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class ArcsExpAdapter(BaseAdapter):
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model_id = "arcs_exp"
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display_name = "ARCS experimental"
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description = DESCRIPTION
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category = "Primary"
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valid_substances = [
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"CH2O2",
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"CH3CH2OH",
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"CO",
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"H2",
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"O2",
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"CH3COOH",
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"CH3OH",
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"CH4",
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"CH3CHO",
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"H2CO",
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"H2O",
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"H2SO4",
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"H2S",
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"S8",
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"SO2",
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"H2SO3",
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"HNO3",
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"NO2",
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"NH3",
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"HNO2",
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"NO",
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"N2",
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"NOHSO4",
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]
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parameters: ArcsParameters
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base_url = SETTINGS.arcs_exp_api_base_uri
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async def run(self) -> RunResult:
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response = await self.client.post(
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f"{SETTINGS.arcs_exp_api_base_uri}/run_simulation",
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json={
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"concs": {
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key: value / 1e6 for key, value in self.concentrations.items()
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},
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"temperature": self.parameters.temperature,
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"pressure": self.parameters.pressure,
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"samples": 500,
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},
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timeout=300.0,
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)
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result = response.json()
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return {k: v * 1e6 for k, v in result["results"].items()}

‎backend/src/acidwatch_api/settings.py‎

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tocomo_api_base_uri: str | None = None
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arcs_api_base_uri: str | None = None
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arcs_exp_api_base_uri: str | None = None
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phpitz_api_base_uri: str | None = None
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tenant_id: str = "3aa4a235-b6e2-48d5-9195-7fcf05b459b0"

‎radixconfig.yaml‎

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BACKEND_API_SCOPE: api://456cc109-08d7-4c11-bf2e-a7b26660f99e/AcidWatch.User
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TOCOMO_API_BASE_URI: https://backend-tocomo-dev.radix.equinor.com
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ARCS_API_BASE_URI: https://api-arcs-eq-fork.radix.equinor.com
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ARCS_EXP_API_BASE_URI: https://api-arcs-dev.radix.equinor.com
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PHPITZ_API_BASE_URI: https://backend-phpitz-dev.radix.equinor.com
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APPLICATIONINSIGHTS_CONNECTION_STRING:
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OASIS_URI: https://api-oasis-test.radix.equinor.com
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BACKEND_API_SCOPE: api://873cbfab-30ca-4323-b5d5-e7955cc89ad9/AcidWatch.User
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TOCOMO_API_BASE_URI: https://backend-tocomo-prod.radix.equinor.com
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ARCS_API_BASE_URI: https://api-arcs-eq-fork.radix.equinor.com
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ARCS_EXP_API_BASE_URI: https://api-arcs-prod.radix.equinor.com
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PHPITZ_API_BASE_URI: https://backend-phpitz-dev.radix.equinor.com
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APPLICATIONINSIGHTS_CONNECTION_STRING:
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OASIS_URI: https://api-oasis-prod.radix.equinor.com

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