feat(config): AtomizerSpec v2.0 Pydantic models, validators, and tests
Config Layer: - spec_models.py: Pydantic models for AtomizerSpec v2.0 - spec_validator.py: Semantic validation with detailed error reporting Extractors: - custom_extractor_loader.py: Runtime custom extractor loading - spec_extractor_builder.py: Build extractors from spec definitions Tools: - migrate_to_spec_v2.py: CLI tool for batch migration Tests: - test_migrator.py: Migration tests - test_spec_manager.py: SpecManager service tests - test_spec_api.py: REST API tests - test_mcp_tools.py: MCP tool tests - test_e2e_unified_config.py: End-to-end config tests
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optimization_engine/config/spec_models.py
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674
optimization_engine/config/spec_models.py
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"""
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AtomizerSpec v2.0 Pydantic Models
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These models match the JSON Schema at optimization_engine/schemas/atomizer_spec_v2.json
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They provide validation and type safety for the unified configuration system.
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"""
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from datetime import datetime
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from enum import Enum
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from typing import Any, Dict, List, Literal, Optional, Union
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from pydantic import BaseModel, Field, field_validator, model_validator
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import re
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# ============================================================================
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# Enums
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# ============================================================================
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class SpecCreatedBy(str, Enum):
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"""Who/what created the spec."""
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CANVAS = "canvas"
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CLAUDE = "claude"
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API = "api"
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MIGRATION = "migration"
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MANUAL = "manual"
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class SolverType(str, Enum):
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"""Supported solver types."""
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NASTRAN = "nastran"
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NX_NASTRAN = "NX_Nastran"
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ABAQUS = "abaqus"
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class SubcaseType(str, Enum):
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"""Subcase analysis types."""
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STATIC = "static"
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MODAL = "modal"
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THERMAL = "thermal"
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BUCKLING = "buckling"
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class DesignVariableType(str, Enum):
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"""Design variable types."""
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CONTINUOUS = "continuous"
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INTEGER = "integer"
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CATEGORICAL = "categorical"
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class ExtractorType(str, Enum):
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"""Physics extractor types."""
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DISPLACEMENT = "displacement"
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FREQUENCY = "frequency"
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STRESS = "stress"
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MASS = "mass"
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MASS_EXPRESSION = "mass_expression"
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ZERNIKE_OPD = "zernike_opd"
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ZERNIKE_CSV = "zernike_csv"
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TEMPERATURE = "temperature"
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CUSTOM_FUNCTION = "custom_function"
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class OptimizationDirection(str, Enum):
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"""Optimization direction."""
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MINIMIZE = "minimize"
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MAXIMIZE = "maximize"
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class ConstraintType(str, Enum):
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"""Constraint types."""
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HARD = "hard"
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SOFT = "soft"
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class ConstraintOperator(str, Enum):
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"""Constraint comparison operators."""
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LE = "<="
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GE = ">="
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LT = "<"
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GT = ">"
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EQ = "=="
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class PenaltyMethod(str, Enum):
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"""Penalty methods for constraints."""
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LINEAR = "linear"
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QUADRATIC = "quadratic"
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EXPONENTIAL = "exponential"
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class AlgorithmType(str, Enum):
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"""Optimization algorithm types."""
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TPE = "TPE"
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CMA_ES = "CMA-ES"
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NSGA_II = "NSGA-II"
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RANDOM_SEARCH = "RandomSearch"
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SAT_V3 = "SAT_v3"
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GP_BO = "GP-BO"
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class SurrogateType(str, Enum):
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"""Surrogate model types."""
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MLP = "MLP"
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GNN = "GNN"
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ENSEMBLE = "ensemble"
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# ============================================================================
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# Position Model
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# ============================================================================
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class CanvasPosition(BaseModel):
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"""Canvas position for nodes."""
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x: float = 0
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y: float = 0
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# ============================================================================
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# Meta Models
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# ============================================================================
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class SpecMeta(BaseModel):
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"""Metadata about the spec."""
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version: str = Field(
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...,
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pattern=r"^2\.\d+$",
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description="Schema version (e.g., '2.0')"
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)
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created: Optional[datetime] = Field(
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default=None,
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description="When the spec was created"
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)
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modified: Optional[datetime] = Field(
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default=None,
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description="When the spec was last modified"
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)
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created_by: Optional[SpecCreatedBy] = Field(
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default=None,
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description="Who/what created the spec"
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)
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modified_by: Optional[str] = Field(
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default=None,
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description="Who/what last modified the spec"
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)
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study_name: str = Field(
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...,
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min_length=3,
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max_length=100,
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pattern=r"^[a-z0-9_]+$",
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description="Unique study identifier (snake_case)"
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)
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description: Optional[str] = Field(
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default=None,
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max_length=1000,
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description="Human-readable description"
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)
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tags: Optional[List[str]] = Field(
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default=None,
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description="Tags for categorization"
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)
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engineering_context: Optional[str] = Field(
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default=None,
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description="Real-world engineering context"
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)
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# ============================================================================
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# Model Configuration Models
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# ============================================================================
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class NxPartConfig(BaseModel):
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"""NX geometry part file configuration."""
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path: Optional[str] = Field(default=None, description="Path to .prt file")
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hash: Optional[str] = Field(default=None, description="File hash for change detection")
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idealized_part: Optional[str] = Field(default=None, description="Idealized part filename (_i.prt)")
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class FemConfig(BaseModel):
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"""FEM mesh file configuration."""
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path: Optional[str] = Field(default=None, description="Path to .fem file")
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element_count: Optional[int] = Field(default=None, description="Number of elements")
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node_count: Optional[int] = Field(default=None, description="Number of nodes")
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class Subcase(BaseModel):
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"""Simulation subcase definition."""
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id: int
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name: Optional[str] = None
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type: Optional[SubcaseType] = None
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class SimConfig(BaseModel):
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"""Simulation file configuration."""
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path: str = Field(..., description="Path to .sim file")
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solver: SolverType = Field(..., description="Solver type")
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solution_type: Optional[str] = Field(
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default=None,
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pattern=r"^SOL\d+$",
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description="Solution type (e.g., SOL101)"
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)
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subcases: Optional[List[Subcase]] = Field(default=None, description="Defined subcases")
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class NxSettings(BaseModel):
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"""NX runtime settings."""
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nx_install_path: Optional[str] = None
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simulation_timeout_s: Optional[int] = Field(default=None, ge=60, le=7200)
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auto_start_nx: Optional[bool] = None
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class ModelConfig(BaseModel):
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"""NX model files and configuration."""
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nx_part: Optional[NxPartConfig] = None
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fem: Optional[FemConfig] = None
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sim: SimConfig
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nx_settings: Optional[NxSettings] = None
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# ============================================================================
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# Design Variable Models
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# ============================================================================
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class DesignVariableBounds(BaseModel):
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"""Design variable bounds."""
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min: float
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max: float
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@model_validator(mode='after')
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def validate_bounds(self) -> 'DesignVariableBounds':
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if self.min >= self.max:
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raise ValueError(f"min ({self.min}) must be less than max ({self.max})")
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return self
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class DesignVariable(BaseModel):
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"""A design variable to optimize."""
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id: str = Field(
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...,
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pattern=r"^dv_\d{3}$",
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description="Unique identifier (pattern: dv_XXX)"
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)
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name: str = Field(..., description="Human-readable name")
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expression_name: str = Field(
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...,
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pattern=r"^[a-zA-Z_][a-zA-Z0-9_]*$",
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description="NX expression name (must match model)"
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)
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type: DesignVariableType = Field(..., description="Variable type")
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bounds: DesignVariableBounds = Field(..., description="Value bounds")
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baseline: Optional[float] = Field(default=None, description="Current/initial value")
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units: Optional[str] = Field(default=None, description="Physical units (mm, deg, etc.)")
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step: Optional[float] = Field(default=None, description="Step size for integer/discrete")
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enabled: bool = Field(default=True, description="Whether to include in optimization")
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description: Optional[str] = None
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canvas_position: Optional[CanvasPosition] = None
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# ============================================================================
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# Extractor Models
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# ============================================================================
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class ExtractorConfig(BaseModel):
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"""Type-specific extractor configuration."""
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inner_radius_mm: Optional[float] = None
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outer_radius_mm: Optional[float] = None
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n_modes: Optional[int] = None
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filter_low_orders: Optional[int] = None
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displacement_unit: Optional[str] = None
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reference_subcase: Optional[int] = None
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expression_name: Optional[str] = None
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mode_number: Optional[int] = None
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element_type: Optional[str] = None
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result_type: Optional[str] = None
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metric: Optional[str] = None
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class Config:
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extra = "allow" # Allow additional fields for flexibility
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class CustomFunction(BaseModel):
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"""Custom function definition for custom_function extractors."""
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name: Optional[str] = Field(default=None, description="Function name")
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module: Optional[str] = Field(default=None, description="Python module path")
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signature: Optional[str] = Field(default=None, description="Function signature")
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source_code: Optional[str] = Field(default=None, description="Python source code")
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class ExtractorOutput(BaseModel):
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"""Output definition for an extractor."""
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name: str = Field(..., description="Output name (used by objectives/constraints)")
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metric: Optional[str] = Field(default=None, description="Specific metric (max, total, rms, etc.)")
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subcase: Optional[int] = Field(default=None, description="Subcase ID for this output")
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units: Optional[str] = None
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class Extractor(BaseModel):
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"""Physics extractor that computes outputs from FEA."""
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id: str = Field(
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...,
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pattern=r"^ext_\d{3}$",
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description="Unique identifier (pattern: ext_XXX)"
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)
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name: str = Field(..., description="Human-readable name")
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type: ExtractorType = Field(..., description="Extractor type")
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builtin: bool = Field(default=True, description="Whether this is a built-in extractor")
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config: Optional[ExtractorConfig] = Field(default=None, description="Type-specific configuration")
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function: Optional[CustomFunction] = Field(
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default=None,
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description="Custom function definition (for custom_function type)"
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)
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outputs: List[ExtractorOutput] = Field(..., min_length=1, description="Output values")
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canvas_position: Optional[CanvasPosition] = None
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@model_validator(mode='after')
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def validate_custom_function(self) -> 'Extractor':
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if self.type == ExtractorType.CUSTOM_FUNCTION and self.function is None:
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raise ValueError("custom_function extractor requires function definition")
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return self
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# ============================================================================
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# Objective Models
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# ============================================================================
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class ObjectiveSource(BaseModel):
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"""Source reference for objective value."""
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extractor_id: str = Field(..., description="Reference to extractor")
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output_name: str = Field(..., description="Which output from the extractor")
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class Objective(BaseModel):
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"""Optimization objective."""
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id: str = Field(
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...,
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pattern=r"^obj_\d{3}$",
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description="Unique identifier (pattern: obj_XXX)"
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)
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name: str = Field(..., description="Human-readable name")
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direction: OptimizationDirection = Field(..., description="Optimization direction")
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weight: float = Field(default=1.0, ge=0, description="Weight for weighted sum")
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source: ObjectiveSource = Field(..., description="Where the value comes from")
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target: Optional[float] = Field(default=None, description="Target value (for goal programming)")
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units: Optional[str] = None
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description: Optional[str] = None
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canvas_position: Optional[CanvasPosition] = None
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# ============================================================================
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# Constraint Models
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# ============================================================================
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class ConstraintSource(BaseModel):
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"""Source reference for constraint value."""
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extractor_id: str
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output_name: str
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class PenaltyConfig(BaseModel):
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"""Penalty method configuration for constraints."""
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method: Optional[PenaltyMethod] = None
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weight: Optional[float] = None
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margin: Optional[float] = Field(default=None, description="Soft margin before penalty kicks in")
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class Constraint(BaseModel):
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"""Hard or soft constraint."""
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id: str = Field(
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...,
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pattern=r"^con_\d{3}$",
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description="Unique identifier (pattern: con_XXX)"
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)
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name: str
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type: ConstraintType = Field(..., description="Constraint type")
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operator: ConstraintOperator = Field(..., description="Comparison operator")
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threshold: float = Field(..., description="Constraint threshold value")
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source: ConstraintSource = Field(..., description="Where the value comes from")
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penalty_config: Optional[PenaltyConfig] = None
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description: Optional[str] = None
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canvas_position: Optional[CanvasPosition] = None
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# ============================================================================
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# Optimization Models
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# ============================================================================
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class AlgorithmConfig(BaseModel):
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"""Algorithm-specific settings."""
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population_size: Optional[int] = None
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n_generations: Optional[int] = None
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mutation_prob: Optional[float] = None
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crossover_prob: Optional[float] = None
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seed: Optional[int] = None
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n_startup_trials: Optional[int] = None
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sigma0: Optional[float] = None
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class Config:
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extra = "allow" # Allow additional algorithm-specific fields
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class Algorithm(BaseModel):
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"""Optimization algorithm configuration."""
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type: AlgorithmType
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config: Optional[AlgorithmConfig] = None
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class OptimizationBudget(BaseModel):
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"""Computational budget for optimization."""
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max_trials: Optional[int] = Field(default=None, ge=1, le=10000)
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max_time_hours: Optional[float] = None
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convergence_patience: Optional[int] = Field(
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default=None,
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description="Stop if no improvement for N trials"
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)
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class SurrogateConfig(BaseModel):
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"""Neural surrogate model configuration."""
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n_models: Optional[int] = None
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architecture: Optional[List[int]] = None
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train_every_n_trials: Optional[int] = None
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min_training_samples: Optional[int] = None
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acquisition_candidates: Optional[int] = None
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fea_validations_per_round: Optional[int] = None
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class Surrogate(BaseModel):
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"""Surrogate model settings."""
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enabled: Optional[bool] = None
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type: Optional[SurrogateType] = None
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config: Optional[SurrogateConfig] = None
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class OptimizationConfig(BaseModel):
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"""Optimization algorithm configuration."""
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algorithm: Algorithm
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budget: OptimizationBudget
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surrogate: Optional[Surrogate] = None
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canvas_position: Optional[CanvasPosition] = None
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# ============================================================================
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# Workflow Models
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# ============================================================================
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class WorkflowStage(BaseModel):
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"""A stage in a multi-stage optimization workflow."""
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id: str
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name: str
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algorithm: Optional[str] = None
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trials: Optional[int] = None
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purpose: Optional[str] = None
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|
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class WorkflowTransition(BaseModel):
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"""Transition between workflow stages."""
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from_: str = Field(..., alias="from")
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to: str
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condition: Optional[str] = None
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class Config:
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populate_by_name = True
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class Workflow(BaseModel):
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"""Multi-stage optimization workflow."""
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stages: Optional[List[WorkflowStage]] = None
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transitions: Optional[List[WorkflowTransition]] = None
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# ============================================================================
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# Reporting Models
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# ============================================================================
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class InsightConfig(BaseModel):
|
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"""Insight-specific configuration."""
|
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include_html: Optional[bool] = None
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show_pareto_evolution: Optional[bool] = None
|
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|
||||
class Config:
|
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extra = "allow"
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|
||||
|
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class Insight(BaseModel):
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"""Reporting insight definition."""
|
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type: Optional[str] = None
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for_trials: Optional[str] = None
|
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config: Optional[InsightConfig] = None
|
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|
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|
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class ReportingConfig(BaseModel):
|
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"""Reporting configuration."""
|
||||
auto_report: Optional[bool] = None
|
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report_triggers: Optional[List[str]] = None
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insights: Optional[List[Insight]] = None
|
||||
|
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|
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# ============================================================================
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# Canvas Models
|
||||
# ============================================================================
|
||||
|
||||
class CanvasViewport(BaseModel):
|
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"""Canvas viewport settings."""
|
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x: float = 0
|
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y: float = 0
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||||
zoom: float = 1.0
|
||||
|
||||
|
||||
class CanvasEdge(BaseModel):
|
||||
"""Connection between canvas nodes."""
|
||||
source: str
|
||||
target: str
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||||
sourceHandle: Optional[str] = None
|
||||
targetHandle: Optional[str] = None
|
||||
|
||||
|
||||
class CanvasGroup(BaseModel):
|
||||
"""Grouping of canvas nodes."""
|
||||
id: str
|
||||
name: str
|
||||
node_ids: List[str]
|
||||
|
||||
|
||||
class CanvasConfig(BaseModel):
|
||||
"""Canvas UI state (persisted for reconstruction)."""
|
||||
layout_version: Optional[str] = None
|
||||
viewport: Optional[CanvasViewport] = None
|
||||
edges: Optional[List[CanvasEdge]] = None
|
||||
groups: Optional[List[CanvasGroup]] = None
|
||||
|
||||
|
||||
# ============================================================================
|
||||
# Main AtomizerSpec Model
|
||||
# ============================================================================
|
||||
|
||||
class AtomizerSpec(BaseModel):
|
||||
"""
|
||||
AtomizerSpec v2.0 - The unified configuration schema for Atomizer optimization studies.
|
||||
|
||||
This is the single source of truth used by:
|
||||
- Canvas UI (rendering and editing)
|
||||
- Backend API (validation and storage)
|
||||
- Claude Assistant (reading and modifying)
|
||||
- Optimization Engine (execution)
|
||||
"""
|
||||
meta: SpecMeta = Field(..., description="Metadata about the spec")
|
||||
model: ModelConfig = Field(..., description="NX model files and configuration")
|
||||
design_variables: List[DesignVariable] = Field(
|
||||
...,
|
||||
min_length=1,
|
||||
max_length=50,
|
||||
description="Design variables to optimize"
|
||||
)
|
||||
extractors: List[Extractor] = Field(
|
||||
...,
|
||||
min_length=1,
|
||||
description="Physics extractors"
|
||||
)
|
||||
objectives: List[Objective] = Field(
|
||||
...,
|
||||
min_length=1,
|
||||
max_length=5,
|
||||
description="Optimization objectives"
|
||||
)
|
||||
constraints: Optional[List[Constraint]] = Field(
|
||||
default=None,
|
||||
description="Hard and soft constraints"
|
||||
)
|
||||
optimization: OptimizationConfig = Field(..., description="Algorithm configuration")
|
||||
workflow: Optional[Workflow] = Field(default=None, description="Multi-stage workflow")
|
||||
reporting: Optional[ReportingConfig] = Field(default=None, description="Reporting config")
|
||||
canvas: Optional[CanvasConfig] = Field(default=None, description="Canvas UI state")
|
||||
|
||||
@model_validator(mode='after')
|
||||
def validate_references(self) -> 'AtomizerSpec':
|
||||
"""Validate that all references are valid."""
|
||||
# Collect valid extractor IDs and their outputs
|
||||
extractor_outputs: Dict[str, set] = {}
|
||||
for ext in self.extractors:
|
||||
extractor_outputs[ext.id] = {o.name for o in ext.outputs}
|
||||
|
||||
# Validate objective sources
|
||||
for obj in self.objectives:
|
||||
if obj.source.extractor_id not in extractor_outputs:
|
||||
raise ValueError(
|
||||
f"Objective '{obj.name}' references unknown extractor: {obj.source.extractor_id}"
|
||||
)
|
||||
if obj.source.output_name not in extractor_outputs[obj.source.extractor_id]:
|
||||
raise ValueError(
|
||||
f"Objective '{obj.name}' references unknown output: {obj.source.output_name}"
|
||||
)
|
||||
|
||||
# Validate constraint sources
|
||||
if self.constraints:
|
||||
for con in self.constraints:
|
||||
if con.source.extractor_id not in extractor_outputs:
|
||||
raise ValueError(
|
||||
f"Constraint '{con.name}' references unknown extractor: {con.source.extractor_id}"
|
||||
)
|
||||
if con.source.output_name not in extractor_outputs[con.source.extractor_id]:
|
||||
raise ValueError(
|
||||
f"Constraint '{con.name}' references unknown output: {con.source.output_name}"
|
||||
)
|
||||
|
||||
return self
|
||||
|
||||
def get_enabled_design_variables(self) -> List[DesignVariable]:
|
||||
"""Return only enabled design variables."""
|
||||
return [dv for dv in self.design_variables if dv.enabled]
|
||||
|
||||
def get_extractor_by_id(self, extractor_id: str) -> Optional[Extractor]:
|
||||
"""Find an extractor by ID."""
|
||||
for ext in self.extractors:
|
||||
if ext.id == extractor_id:
|
||||
return ext
|
||||
return None
|
||||
|
||||
def get_objective_by_id(self, objective_id: str) -> Optional[Objective]:
|
||||
"""Find an objective by ID."""
|
||||
for obj in self.objectives:
|
||||
if obj.id == objective_id:
|
||||
return obj
|
||||
return None
|
||||
|
||||
def get_constraint_by_id(self, constraint_id: str) -> Optional[Constraint]:
|
||||
"""Find a constraint by ID."""
|
||||
if not self.constraints:
|
||||
return None
|
||||
for con in self.constraints:
|
||||
if con.id == constraint_id:
|
||||
return con
|
||||
return None
|
||||
|
||||
def has_custom_extractors(self) -> bool:
|
||||
"""Check if spec has any custom function extractors."""
|
||||
return any(ext.type == ExtractorType.CUSTOM_FUNCTION for ext in self.extractors)
|
||||
|
||||
def is_multi_objective(self) -> bool:
|
||||
"""Check if this is a multi-objective optimization."""
|
||||
return len(self.objectives) > 1
|
||||
|
||||
|
||||
# ============================================================================
|
||||
# Validation Response Models
|
||||
# ============================================================================
|
||||
|
||||
class ValidationError(BaseModel):
|
||||
"""A validation error."""
|
||||
type: str # 'schema', 'semantic', 'reference'
|
||||
path: List[str]
|
||||
message: str
|
||||
|
||||
|
||||
class ValidationWarning(BaseModel):
|
||||
"""A validation warning."""
|
||||
type: str
|
||||
path: List[str]
|
||||
message: str
|
||||
|
||||
|
||||
class ValidationSummary(BaseModel):
|
||||
"""Summary of spec contents."""
|
||||
design_variables: int
|
||||
extractors: int
|
||||
objectives: int
|
||||
constraints: int
|
||||
custom_functions: int
|
||||
|
||||
|
||||
class ValidationReport(BaseModel):
|
||||
"""Full validation report."""
|
||||
valid: bool
|
||||
errors: List[ValidationError]
|
||||
warnings: List[ValidationWarning]
|
||||
summary: ValidationSummary
|
||||
Reference in New Issue
Block a user